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{
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{
"id": "mp-1222519",
"created_at": "2022-09-04T14:48:14.336909Z",
"structure_string": "Li2 Fe6 Si2 P2 O16\n1.0\n-0.003002 0.000000 -4.831569\n0.000000 -6.132256 0.000000\n-10.570316 0.000000 -0.006559\nLi Fe Si P O\n2 6 2 2 16\ndirect\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.477955 0.750000 0.223299 Fe\n0.007676 0.750000 0.715350 Fe\n0.522045 0.250000 0.776701 Fe\n0.992324 0.250000 0.284650 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.571109 0.750000 0.902538 Si\n0.428891 0.250000 0.097462 Si\n0.923115 0.750000 0.404493 P\n0.076885 0.250000 0.595507 P\n0.708378 0.750000 0.047123 O\n0.796329 0.750000 0.539717 O\n0.291622 0.250000 0.952877 O\n0.203671 0.250000 0.460283 O\n0.242680 0.750000 0.404913 O\n0.231679 0.750000 0.904853 O\n0.757320 0.250000 0.595087 O\n0.768321 0.250000 0.095147 O\n0.794792 0.952373 0.334416 O\n0.713725 0.536874 0.832999 O\n0.205208 0.452373 0.665584 O\n0.286275 0.036874 0.167001 O\n0.205208 0.047627 0.665584 O\n0.286275 0.463126 0.167001 O\n0.794792 0.547627 0.334416 O\n0.713725 0.963126 0.832999 O\n",
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"formula_full": "Li2 Fe6 Si2 P2 O16",
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"spacegroup": 11
},
{
"id": "mp-1201150",
"created_at": "2022-09-04T14:41:11.160416Z",
"structure_string": "Ho16 N24\n1.0\n-5.455722 5.455722 5.455722\n5.455722 -5.455722 5.455722\n5.455722 5.455722 -5.455722\nHo N\n16 24\ndirect\n0.780167 0.250000 0.030167 Ho\n0.719833 0.750000 0.469833 Ho\n0.250000 0.030167 0.780167 Ho\n0.750000 0.469833 0.719833 Ho\n0.030167 0.780167 0.250000 Ho\n0.469833 0.719833 0.750000 Ho\n0.219833 0.750000 0.969833 Ho\n0.280167 0.250000 0.530167 Ho\n0.750000 0.969833 0.219833 Ho\n0.250000 0.530167 0.280167 Ho\n0.969833 0.219833 0.750000 Ho\n0.530167 0.280167 0.250000 Ho\n0.500000 0.000000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.000000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.490670 0.230555 0.463223 N\n0.232668 0.269445 0.760115 N\n0.009330 0.472553 0.739885 N\n0.267332 0.027447 0.036777 N\n0.230555 0.463223 0.490670 N\n0.269445 0.760115 0.232668 N\n0.472553 0.739885 0.009330 N\n0.027447 0.036777 0.267332 N\n0.463223 0.490670 0.230555 N\n0.760115 0.232668 0.269445 N\n0.739885 0.009330 0.472553 N\n0.036777 0.267332 0.027447 N\n0.509330 0.769445 0.536777 N\n0.767332 0.730555 0.239885 N\n0.990670 0.527447 0.260115 N\n0.732668 0.972553 0.963223 N\n0.769445 0.536777 0.509330 N\n0.730555 0.239885 0.767332 N\n0.527447 0.260115 0.990670 N\n0.972553 0.963223 0.732668 N\n0.536777 0.509330 0.769445 N\n0.239885 0.767332 0.730555 N\n0.260115 0.990670 0.527447 N\n0.963223 0.732668 0.972553 N\n",
"nsites": 40,
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"elements": [
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],
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"density": 7.605470432470975,
"density_atomic": 0.06158051302439891,
"volume": 649.556134489356,
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"formula_full": "Ho16 N24",
"formula_reduced": "Ho2N3",
"formula_anonymous": "A2B3",
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"updated_at": "2021-11-28T01:35:14.172000Z",
"spacegroup": 206
},
{
"id": "mp-754792",
"created_at": "2022-09-04T14:41:15.370980Z",
"structure_string": "Cr4 Fe4 O16\n1.0\n4.581116 5.014212 0.000000\n-4.581116 5.014212 0.000000\n0.000000 1.922730 6.557760\nCr Fe O\n4 4 16\ndirect\n0.719569 0.719569 0.412303 Cr\n0.742357 0.257643 0.000000 Cr\n0.257643 0.742357 0.000000 Cr\n0.280431 0.280431 0.587697 Cr\n0.795579 0.795579 0.870121 Fe\n0.816974 0.183026 0.500000 Fe\n0.183026 0.816974 0.500000 Fe\n0.204421 0.204421 0.129879 Fe\n0.858301 0.858301 0.543145 O\n0.791412 0.791412 0.150880 O\n0.793089 0.497792 0.890289 O\n0.497792 0.793089 0.890289 O\n0.476707 0.797324 0.476743 O\n0.797324 0.476707 0.476743 O\n0.107214 0.798038 0.804338 O\n0.798038 0.107214 0.804338 O\n0.892786 0.201962 0.195662 O\n0.201962 0.892786 0.195662 O\n0.523293 0.202676 0.523257 O\n0.202676 0.523293 0.523257 O\n0.502208 0.206911 0.109711 O\n0.206911 0.502208 0.109711 O\n0.208588 0.208588 0.849120 O\n0.141699 0.141699 0.456855 O\n",
"nsites": 24,
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"elements": [
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"Fe",
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],
"chemical_system": "Cr-Fe-O",
"density": 3.7885286207259727,
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"volume": 301.27250240921074,
"volume_molar": 7.559605902607109,
"formula_full": "Cr4 Fe4 O16",
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"formula_anonymous": "ABC4",
"energy": -190.78903703,
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"updated_at": "2021-11-28T01:35:20.169000Z",
"spacegroup": 12
},
{
"id": "mp-1044320",
"created_at": "2022-09-04T14:40:57.764676Z",
"structure_string": "Ca4 Cr12 O28\n1.0\n5.388580 0.000000 0.000000\n0.000000 10.512185 0.000000\n0.000000 0.000000 10.764028\nCa Cr O\n4 12 28\ndirect\n0.680982 0.750000 0.930422 Ca\n0.180982 0.250000 0.569578 Ca\n0.319018 0.250000 0.069577 Ca\n0.819018 0.750000 0.430422 Ca\n0.304304 0.020023 0.303289 Cr\n0.804304 0.979977 0.196711 Cr\n0.695696 0.520023 0.696711 Cr\n0.195696 0.479977 0.803289 Cr\n0.310489 0.750000 0.223075 Cr\n0.810489 0.250000 0.276925 Cr\n0.689511 0.250000 0.776925 Cr\n0.189511 0.750000 0.723075 Cr\n0.804304 0.520023 0.196711 Cr\n0.304304 0.479977 0.303289 Cr\n0.195696 0.020023 0.803289 Cr\n0.695696 0.979977 0.696711 Cr\n0.933823 0.116651 0.722969 O\n0.433823 0.883349 0.777031 O\n0.066177 0.616651 0.277031 O\n0.566177 0.383349 0.222969 O\n0.066177 0.883349 0.277031 O\n0.566177 0.116651 0.222969 O\n0.933823 0.383349 0.722969 O\n0.433823 0.616651 0.777031 O\n0.456330 0.120057 0.717330 O\n0.956330 0.879943 0.782670 O\n0.543670 0.620057 0.282670 O\n0.043670 0.379943 0.217330 O\n0.543670 0.879943 0.282670 O\n0.043670 0.120057 0.217330 O\n0.456330 0.379943 0.717330 O\n0.956330 0.620057 0.782670 O\n0.162968 0.750000 0.564758 O\n0.662968 0.250000 0.935242 O\n0.837032 0.250000 0.435242 O\n0.337032 0.750000 0.064758 O\n0.220174 0.423230 0.947924 O\n0.720174 0.576770 0.552076 O\n0.779826 0.923230 0.052076 O\n0.279826 0.076770 0.447924 O\n0.779826 0.576770 0.052076 O\n0.279826 0.423230 0.447924 O\n0.220174 0.076770 0.947924 O\n0.720174 0.923230 0.552076 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 3.355870639050739,
"density_atomic": 0.07216232670123507,
"volume": 609.7364374373329,
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"formula_full": "Ca4 Cr12 O28",
"formula_reduced": "CaCr3O7",
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"spacegroup": 62
},
{
"id": "mp-754476",
"created_at": "2022-09-04T14:40:06.305318Z",
"structure_string": "Li4 Mn4 Fe2 O12\n1.0\n2.613005 -4.422144 0.000000\n2.613005 4.422144 0.000000\n0.000000 0.000000 10.257002\nLi Mn Fe O\n4 4 2 12\ndirect\n0.652133 0.152133 0.750000 Li\n0.847867 0.347867 0.250000 Li\n0.152133 0.652133 0.750000 Li\n0.347867 0.847867 0.250000 Li\n0.837473 0.162527 0.500000 Mn\n0.662527 0.337473 0.000000 Mn\n0.337473 0.662527 0.000000 Mn\n0.162527 0.837473 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.666255 0.020066 0.106077 O\n0.333745 0.979934 0.893923 O\n0.520066 0.166255 0.393923 O\n0.833745 0.479934 0.606077 O\n0.163068 0.163068 0.596102 O\n0.336932 0.336932 0.096102 O\n0.663068 0.663068 0.903898 O\n0.979934 0.333745 0.893923 O\n0.836932 0.836932 0.403898 O\n0.166255 0.520066 0.393923 O\n0.479934 0.833745 0.606077 O\n0.020066 0.666255 0.106077 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Fe-Li-Mn-O",
"density": 3.861303560663781,
"density_atomic": 0.09281092981770965,
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"volume_molar": 6.488611601918129,
"formula_full": "Li4 Mn4 Fe2 O12",
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"spacegroup": 64
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{
"id": "mp-1040893",
"created_at": "2022-09-04T14:46:24.599381Z",
"structure_string": "Zn4 Cr8 P8 O36\n1.0\n6.288390 0.000000 0.000000\n0.000000 7.391181 0.000000\n0.000000 0.000000 14.112208\nZn Cr P O\n4 8 8 36\ndirect\n0.750000 0.933566 0.776209 Zn\n0.750000 0.566434 0.276209 Zn\n0.250000 0.433566 0.723791 Zn\n0.250000 0.066434 0.223791 Zn\n0.750000 0.356713 0.877878 Cr\n0.250000 0.643287 0.122122 Cr\n0.250000 0.856713 0.622122 Cr\n0.750000 0.143287 0.377878 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.250000 0.363491 0.928089 P\n0.750000 0.636509 0.071911 P\n0.750000 0.863491 0.571911 P\n0.250000 0.136509 0.428089 P\n0.750000 0.387998 0.693434 P\n0.750000 0.112002 0.193434 P\n0.250000 0.887998 0.806566 P\n0.250000 0.612002 0.306566 P\n0.039296 0.606696 0.366182 O\n0.539296 0.393304 0.633818 O\n0.960704 0.106696 0.133818 O\n0.460704 0.893304 0.866182 O\n0.960704 0.393304 0.633818 O\n0.460704 0.606696 0.366182 O\n0.039296 0.893304 0.866182 O\n0.539296 0.106696 0.133818 O\n0.250000 0.329263 0.475780 O\n0.750000 0.670737 0.524220 O\n0.750000 0.829263 0.024220 O\n0.250000 0.170737 0.975780 O\n0.750000 0.129726 0.947094 O\n0.250000 0.870274 0.052906 O\n0.250000 0.629726 0.552906 O\n0.750000 0.370274 0.447094 O\n0.750000 0.210311 0.754577 O\n0.250000 0.789689 0.245423 O\n0.250000 0.710311 0.745423 O\n0.750000 0.289689 0.254577 O\n0.437915 0.125945 0.357621 O\n0.937915 0.874055 0.642379 O\n0.562085 0.625945 0.142379 O\n0.062085 0.374055 0.857621 O\n0.562085 0.874055 0.642379 O\n0.062085 0.125945 0.357621 O\n0.437915 0.374055 0.857621 O\n0.937915 0.625945 0.142379 O\n0.750000 0.492667 0.996984 O\n0.250000 0.041609 0.732474 O\n0.250000 0.458391 0.232474 O\n0.750000 0.541609 0.767526 O\n0.750000 0.007333 0.496984 O\n0.250000 0.992667 0.503016 O\n0.250000 0.507333 0.003016 O\n0.750000 0.958391 0.267526 O\n",
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],
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"volume": 655.9160756081492,
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"formula_full": "Zn4 Cr8 P8 O36",
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"energy": -440.98460747,
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{
"id": "mp-777470",
"created_at": "2022-09-04T14:45:55.801139Z",
"structure_string": "Li6 Fe6 F18\n1.0\n11.947371 -2.918783 0.000000\n11.947371 2.918783 0.000000\n11.234302 0.000000 5.004939\nLi Fe F\n6 6 18\ndirect\n0.067177 0.432823 0.750000 Li\n0.750000 0.067177 0.432823 Li\n0.567177 0.250000 0.932823 Li\n0.432823 0.750000 0.067177 Li\n0.250000 0.932823 0.567177 Li\n0.932823 0.567177 0.250000 Li\n0.000000 0.000000 0.000000 Fe\n0.655459 0.655459 0.655459 Fe\n0.844541 0.844541 0.844541 Fe\n0.155459 0.155459 0.155459 Fe\n0.344541 0.344541 0.344541 Fe\n0.500000 0.500000 0.500000 Fe\n0.990570 0.366935 0.714200 F\n0.133065 0.509430 0.785800 F\n0.094018 0.094018 0.094018 F\n0.490570 0.214200 0.866935 F\n0.633065 0.285800 0.009430 F\n0.714200 0.990570 0.366935 F\n0.750000 0.750000 0.750000 F\n0.785800 0.133065 0.509430 F\n0.594018 0.594018 0.594018 F\n0.405982 0.405982 0.405982 F\n0.214200 0.866935 0.490570 F\n0.250000 0.250000 0.250000 F\n0.285800 0.009430 0.633065 F\n0.366935 0.714200 0.990570 F\n0.509430 0.785800 0.133065 F\n0.905982 0.905982 0.905982 F\n0.866935 0.490570 0.214200 F\n0.009430 0.633065 0.285800 F\n",
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"formula_full": "Li6 Fe6 F18",
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{
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