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{
"id": "mp-1174439",
"created_at": "2022-09-04T14:48:00.996387Z",
"structure_string": "Li7 Co5 O12\n1.0\n2.992713 0.000000 0.000000\n0.000000 5.062649 0.000000\n0.000000 0.768938 14.194616\nLi Co O\n7 5 12\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.829980 0.667031 Li\n0.000000 0.669475 0.832271 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.330525 0.167729 Li\n0.500000 0.170020 0.332969 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.666758 0.340954 Co\n0.000000 0.333242 0.659046 Co\n0.500000 0.178590 0.832239 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.821410 0.167761 Co\n0.000000 0.628801 0.592992 O\n0.500000 0.482630 0.749710 O\n0.000000 0.318984 0.917911 O\n0.500000 0.139573 0.084783 O\n0.000000 0.961219 0.252637 O\n0.500000 0.826034 0.411004 O\n0.000000 0.371199 0.407008 O\n0.500000 0.173966 0.588996 O\n0.000000 0.038781 0.747363 O\n0.500000 0.860427 0.915217 O\n0.000000 0.681016 0.082089 O\n0.500000 0.517370 0.250290 O\n",
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{
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"spacegroup": 225
},
{
"id": "mp-776174",
"created_at": "2022-09-04T14:48:00.650761Z",
"structure_string": "Li4 Ti3 V3 Co2 O16\n1.0\n5.851164 0.005081 0.022331\n-2.921199 5.071550 -0.005399\n0.036240 0.010890 9.721182\nLi Ti V Co O\n4 3 3 2 16\ndirect\n0.334876 0.667830 0.889727 Li\n0.998266 0.998889 0.997109 Li\n0.994207 0.998083 0.499534 Li\n0.667701 0.333862 0.391110 Li\n0.171604 0.832844 0.215723 Ti\n0.171691 0.338901 0.215878 Ti\n0.337931 0.166483 0.719639 Ti\n0.664344 0.832456 0.212509 V\n0.836290 0.181111 0.712387 V\n0.832869 0.655456 0.713172 V\n0.339693 0.669160 0.491515 Co\n0.669606 0.333665 0.992193 Co\n0.150869 0.830372 0.605979 O\n0.034194 0.517503 0.331281 O\n0.333466 0.666262 0.102725 O\n0.998595 0.999848 0.315917 O\n0.994206 0.997696 0.812800 O\n0.154012 0.321742 0.605848 O\n0.485879 0.963809 0.331297 O\n0.486565 0.522830 0.331068 O\n0.321549 0.160435 0.104558 O\n0.679124 0.842328 0.610338 O\n0.525236 0.487706 0.829114 O\n0.520588 0.036691 0.830047 O\n0.664360 0.332024 0.601010 O\n0.832944 0.678628 0.105960 O\n0.966806 0.480473 0.833139 O\n0.832530 0.153212 0.106262 O\n",
"nsites": 28,
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"elements": [
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"formula_full": "Li4 Ti3 V3 Co2 O16",
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"spacegroup": 8
},
{
"id": "mp-554929",
"created_at": "2022-09-04T14:48:00.660853Z",
"structure_string": "Cs2 Nd2 Nb4 O14\n1.0\n5.500217 0.000000 0.000000\n0.000000 5.568242 0.000000\n0.000000 0.000000 11.467143\nCs Nd Nb O\n2 2 4 14\ndirect\n0.739335 0.748648 0.500000 Cs\n0.260665 0.248648 0.500000 Cs\n0.250436 0.281806 0.000000 Nd\n0.749564 0.781806 0.000000 Nd\n0.748864 0.241579 0.200319 Nb\n0.748864 0.241579 0.799681 Nb\n0.251136 0.741579 0.799681 Nb\n0.251136 0.741579 0.200319 Nb\n0.033939 0.010608 0.858060 O\n0.670819 0.206796 0.000000 O\n0.329181 0.706796 0.000000 O\n0.801571 0.247503 0.644998 O\n0.553732 0.926334 0.809491 O\n0.198429 0.747503 0.644998 O\n0.966061 0.510608 0.858060 O\n0.446268 0.426334 0.809491 O\n0.033939 0.010608 0.141940 O\n0.446268 0.426334 0.190509 O\n0.801571 0.247503 0.355002 O\n0.966061 0.510608 0.141940 O\n0.553732 0.926334 0.190509 O\n0.198429 0.747503 0.355002 O\n",
"nsites": 22,
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"elements": [
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"Nb",
"O"
],
"chemical_system": "Cs-Nb-Nd-O",
"density": 5.437015340563386,
"density_atomic": 0.06264256418172408,
"volume": 351.19890584585113,
"volume_molar": 9.613496571644102,
"formula_full": "Cs2 Nd2 Nb4 O14",
"formula_reduced": "CsNdNb2O7",
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"energy": -191.0896892,
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"updated_at": "2021-11-28T01:38:26.094000Z",
"spacegroup": 26
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{
"id": "mp-1220895",
"created_at": "2022-09-04T14:48:00.668693Z",
"structure_string": "Na12 B36 Se34\n1.0\n8.362333 9.099490 0.000000\n-8.362333 9.099490 0.000000\n0.000000 0.266808 11.367219\nNa B Se\n12 36 34\ndirect\n0.854520 0.635897 0.948973 Na\n0.364044 0.146531 0.550885 Na\n0.146531 0.364044 0.050885 Na\n0.635897 0.854520 0.448973 Na\n0.999996 0.999981 0.000034 Na\n0.999981 0.999996 0.500034 Na\n0.741806 0.311719 0.925718 Na\n0.687011 0.257823 0.574557 Na\n0.257823 0.687011 0.074557 Na\n0.311719 0.741806 0.425718 Na\n0.577997 0.472673 0.278629 Na\n0.472673 0.577997 0.778629 Na\n0.492249 0.880009 0.072811 B\n0.120390 0.507919 0.427335 B\n0.507919 0.120390 0.927335 B\n0.880009 0.492249 0.572811 B\n0.495014 0.004785 0.148640 B\n0.995457 0.504939 0.351319 B\n0.504939 0.995457 0.851319 B\n0.004785 0.495014 0.648640 B\n0.568595 0.889123 0.940278 B\n0.111301 0.430946 0.559556 B\n0.430946 0.111301 0.059556 B\n0.889123 0.568595 0.440278 B\n0.313593 0.978110 0.322838 B\n0.021699 0.686490 0.177169 B\n0.686490 0.021699 0.677169 B\n0.978110 0.313593 0.822838 B\n0.379077 0.980105 0.067844 B\n0.020001 0.620924 0.432183 B\n0.620924 0.020001 0.932183 B\n0.980105 0.379077 0.567844 B\n0.613198 0.949401 0.070470 B\n0.050536 0.386965 0.429532 B\n0.386965 0.050536 0.929532 B\n0.949401 0.613198 0.570470 B\n0.778901 0.059138 0.189611 B\n0.941084 0.220928 0.309691 B\n0.220928 0.941084 0.809691 B\n0.059138 0.778901 0.689611 B\n0.575428 0.089964 0.062852 B\n0.910101 0.424538 0.437297 B\n0.424538 0.910101 0.937297 B\n0.089964 0.575428 0.562852 B\n0.599517 0.657678 0.025820 B\n0.342544 0.401085 0.475004 B\n0.401085 0.342544 0.975004 B\n0.657678 0.599517 0.525820 B\n0.497011 0.729052 0.144903 Se\n0.270923 0.502719 0.354504 Se\n0.502719 0.270923 0.854504 Se\n0.729052 0.497011 0.644903 Se\n0.665504 0.513211 0.048722 Se\n0.486730 0.333826 0.449802 Se\n0.333826 0.486730 0.949802 Se\n0.513211 0.665504 0.548722 Se\n0.237959 0.970012 0.472104 Se\n0.029878 0.762092 0.027882 Se\n0.762092 0.029878 0.527882 Se\n0.970012 0.237959 0.972104 Se\n0.750652 0.908400 0.160325 Se\n0.091337 0.249400 0.339755 Se\n0.249400 0.091337 0.839755 Se\n0.908400 0.750652 0.660324 Se\n0.676414 0.182059 0.147376 Se\n0.818009 0.323489 0.353218 Se\n0.323489 0.818009 0.853218 Se\n0.182059 0.676414 0.647376 Se\n0.927167 0.072658 0.250029 Se\n0.072658 0.927167 0.750029 Se\n0.246587 0.955104 0.168427 Se\n0.044626 0.753484 0.331557 Se\n0.753484 0.044626 0.831557 Se\n0.955104 0.246587 0.668427 Se\n0.469173 0.007816 0.323860 Se\n0.991934 0.530871 0.176105 Se\n0.530871 0.991934 0.676105 Se\n0.007816 0.469173 0.823860 Se\n0.637255 0.744832 0.884066 Se\n0.255523 0.362763 0.615719 Se\n0.362763 0.255523 0.115719 Se\n0.744832 0.637255 0.384066 Se\n",
"nsites": 82,
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"elements": [
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],
"chemical_system": "B-Na-Se",
"density": 3.215348071305382,
"density_atomic": 0.04740073977864932,
"volume": 1729.930806627098,
"volume_molar": 12.704740027522835,
"formula_full": "Na12 B36 Se34",
"formula_reduced": "Na6B18Se17",
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"energy": -427.81278611,
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"updated_at": "2021-11-28T01:38:30.243000Z",
"spacegroup": 9
},
{
"id": "mp-1188851",
"created_at": "2022-09-04T14:48:00.940760Z",
"structure_string": "Ho10 Bi2 Au4\n1.0\n-4.073588 4.073588 6.514475\n4.073588 -4.073588 6.514475\n4.073588 4.073588 -6.514475\nHo Bi Au\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.014723 0.514723 0.809634 Ho\n0.705089 0.205089 0.190366 Ho\n0.514723 0.705089 0.500000 Ho\n0.205089 0.014723 0.500000 Ho\n0.985277 0.485277 0.190366 Ho\n0.294911 0.794911 0.809634 Ho\n0.485277 0.294911 0.500000 Ho\n0.794911 0.985277 0.500000 Ho\n0.750000 0.750000 0.000000 Bi\n0.250000 0.250000 0.000000 Bi\n0.637866 0.137866 0.775731 Au\n0.362134 0.862134 0.224269 Au\n0.137866 0.362134 0.500000 Au\n0.862134 0.637866 0.500000 Au\n",
"nsites": 16,
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"formula_full": "Ho10 Bi2 Au4",
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"updated_at": "2021-11-28T01:38:26.825000Z",
"spacegroup": 140
},
{
"id": "mp-1235646",
"created_at": "2022-09-04T14:48:00.963128Z",
"structure_string": "Li1 Ho2 Ag2 W4 O16\n1.0\n0.176926 0.000000 -7.357876\n-4.139813 -5.445345 3.133569\n-4.139813 5.445345 3.133569\nLi Ho Ag W O\n1 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.711499 0.288501 Ho\n0.000000 0.288501 0.711499 Ho\n0.531430 0.688915 0.688915 Ag\n0.468570 0.311085 0.311085 Ag\n0.975162 0.235944 0.235944 W\n0.024838 0.764056 0.764056 W\n0.500000 0.838589 0.161411 W\n0.500000 0.161411 0.838589 W\n0.764913 0.362310 0.102081 O\n0.235087 0.637690 0.897919 O\n0.235087 0.897919 0.637690 O\n0.764913 0.102081 0.362310 O\n0.653039 0.694868 0.216978 O\n0.346961 0.305132 0.783022 O\n0.346961 0.783022 0.305132 O\n0.653039 0.216978 0.694868 O\n0.912706 0.708382 0.952955 O\n0.087294 0.291618 0.047045 O\n0.087294 0.047045 0.291618 O\n0.912706 0.952955 0.708382 O\n0.662362 0.987127 0.987127 O\n0.337638 0.012873 0.012873 O\n0.849255 0.536815 0.536815 O\n0.150745 0.463185 0.463185 O\n",
"nsites": 25,
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"Ho",
"Ag",
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"O"
],
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"density_atomic": 0.07675892512988823,
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"formula_full": "Li1 Ho2 Ag2 W4 O16",
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"energy": -205.47139892,
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"spacegroup": 12
},
{
"id": "mp-21765",
"created_at": "2022-09-04T14:48:00.995595Z",
"structure_string": "Pd34 Se30\n1.0\n10.778299 0.000000 0.000000\n0.000000 10.778299 0.000000\n0.000000 0.000000 10.778299\nPd Se\n34 30\ndirect\n0.149970 0.352427 0.647573 Pd\n0.352427 0.352427 0.850030 Pd\n0.352427 0.149970 0.647573 Pd\n0.149970 0.647573 0.352427 Pd\n0.352427 0.647573 0.149970 Pd\n0.352427 0.850030 0.352427 Pd\n0.850030 0.352427 0.352427 Pd\n0.647573 0.352427 0.149970 Pd\n0.647573 0.149970 0.352427 Pd\n0.850030 0.647573 0.647573 Pd\n0.647573 0.647573 0.850030 Pd\n0.647573 0.850030 0.647573 Pd\n0.850030 0.647573 0.352427 Pd\n0.647573 0.647573 0.149970 Pd\n0.647573 0.850030 0.352427 Pd\n0.850030 0.352427 0.647573 Pd\n0.647573 0.352427 0.850030 Pd\n0.647573 0.149970 0.647573 Pd\n0.149970 0.647573 0.647573 Pd\n0.352427 0.647573 0.850030 Pd\n0.352427 0.850030 0.647573 Pd\n0.149970 0.352427 0.352427 Pd\n0.352427 0.352427 0.149970 Pd\n0.352427 0.149970 0.352427 Pd\n0.239877 0.000000 0.000000 Pd\n0.000000 0.000000 0.760123 Pd\n0.000000 0.239877 0.000000 Pd\n0.000000 0.000000 0.239877 Pd\n0.000000 0.760123 0.000000 Pd\n0.760123 0.000000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.500000 0.169140 0.830860 Se\n0.169140 0.169140 0.500000 Se\n0.169140 0.500000 0.830860 Se\n0.500000 0.830860 0.169140 Se\n0.169140 0.830860 0.500000 Se\n0.169140 0.500000 0.169140 Se\n0.500000 0.169140 0.169140 Se\n0.830860 0.169140 0.500000 Se\n0.830860 0.500000 0.169140 Se\n0.500000 0.830860 0.830860 Se\n0.830860 0.830860 0.500000 Se\n0.830860 0.500000 0.830860 Se\n0.000000 0.230355 0.769645 Se\n0.230355 0.230355 0.000000 Se\n0.230355 0.000000 0.769645 Se\n0.000000 0.769645 0.230355 Se\n0.230355 0.769645 0.000000 Se\n0.230355 0.000000 0.230355 Se\n0.000000 0.230355 0.230355 Se\n0.769645 0.230355 0.000000 Se\n0.769645 0.000000 0.230355 Se\n0.000000 0.769645 0.769645 Se\n0.769645 0.769645 0.000000 Se\n0.769645 0.000000 0.769645 Se\n0.259698 0.500000 0.500000 Se\n0.500000 0.500000 0.740302 Se\n0.500000 0.259698 0.500000 Se\n0.500000 0.500000 0.259698 Se\n0.500000 0.740302 0.500000 Se\n0.740302 0.500000 0.500000 Se\n",
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"volume": 1252.1336341024669,
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"formula_full": "Pd34 Se30",
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