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{
"id": "mp-1211724",
"created_at": "2022-09-04T14:43:53.493049Z",
"structure_string": "Mn8 Tl8 Mo12 O48\n1.0\n11.159842 0.000000 0.000000\n0.000000 11.159842 0.000000\n0.000000 0.000000 11.159842\nMn Tl Mo O\n8 8 12 48\ndirect\n0.335572 0.335572 0.335572 Mn\n0.164428 0.664428 0.835572 Mn\n0.664428 0.835572 0.164428 Mn\n0.835572 0.164428 0.664428 Mn\n0.606005 0.606005 0.606005 Mn\n0.893995 0.393995 0.106005 Mn\n0.393995 0.106005 0.893995 Mn\n0.106005 0.893995 0.393995 Mn\n0.059292 0.059292 0.059292 Tl\n0.440708 0.940708 0.559292 Tl\n0.940708 0.559292 0.440708 Tl\n0.559292 0.440708 0.940708 Tl\n0.824225 0.824225 0.824225 Tl\n0.675775 0.175775 0.324225 Tl\n0.175775 0.324225 0.675775 Tl\n0.324225 0.675775 0.175775 Tl\n0.021831 0.210138 0.376959 Mo\n0.478169 0.789862 0.876959 Mo\n0.978169 0.710138 0.123041 Mo\n0.376959 0.021831 0.210138 Mo\n0.521831 0.289862 0.623041 Mo\n0.876959 0.478169 0.789862 Mo\n0.123041 0.978169 0.710138 Mo\n0.623041 0.521831 0.289862 Mo\n0.210138 0.376959 0.021831 Mo\n0.710138 0.123041 0.978169 Mo\n0.289862 0.623041 0.521831 Mo\n0.789862 0.876959 0.478169 Mo\n0.019246 0.057601 0.321817 O\n0.480754 0.942399 0.821817 O\n0.980754 0.557601 0.178183 O\n0.321817 0.019246 0.057601 O\n0.519246 0.442399 0.678183 O\n0.821817 0.480754 0.942399 O\n0.178183 0.980754 0.557601 O\n0.678183 0.519246 0.442399 O\n0.057601 0.321817 0.019246 O\n0.557601 0.178183 0.980754 O\n0.442399 0.678183 0.519246 O\n0.942399 0.821817 0.480754 O\n0.274986 0.486992 0.438596 O\n0.225014 0.513008 0.938596 O\n0.725014 0.986992 0.061404 O\n0.438596 0.274986 0.486992 O\n0.774986 0.013008 0.561404 O\n0.938596 0.225014 0.513008 O\n0.061404 0.725014 0.986992 O\n0.561404 0.774986 0.013008 O\n0.486992 0.438596 0.274986 O\n0.986992 0.061404 0.725014 O\n0.013008 0.561404 0.774986 O\n0.513008 0.938596 0.225014 O\n0.049328 0.805242 0.231425 O\n0.450672 0.194758 0.731425 O\n0.950672 0.305242 0.268575 O\n0.231425 0.049328 0.805242 O\n0.549328 0.694758 0.768575 O\n0.731425 0.450672 0.194758 O\n0.268575 0.950672 0.305242 O\n0.768575 0.549328 0.694758 O\n0.805242 0.231425 0.049328 O\n0.305242 0.268575 0.950672 O\n0.694758 0.768575 0.549328 O\n0.194758 0.731425 0.450672 O\n0.173185 0.256541 0.406238 O\n0.326815 0.743459 0.906238 O\n0.826815 0.756541 0.093762 O\n0.406238 0.173185 0.256541 O\n0.673185 0.243459 0.593762 O\n0.906238 0.326815 0.743459 O\n0.093762 0.826815 0.756541 O\n0.593762 0.673185 0.243459 O\n0.256541 0.406238 0.173185 O\n0.756541 0.093762 0.826815 O\n0.243459 0.593762 0.673185 O\n0.743459 0.906238 0.326815 O\n",
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"volume_molar": 11.01314730049871,
"formula_full": "Mn8 Tl8 Mo12 O48",
"formula_reduced": "Mn2Tl2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
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"spacegroup": 198
},
{
"id": "mp-779048",
"created_at": "2022-09-04T14:41:33.047926Z",
"structure_string": "Li2 Cr6 P12 O40\n1.0\n5.100593 -6.848606 0.000000\n5.100593 6.848606 0.000000\n0.000000 0.000000 12.593267\nLi Cr P O\n2 6 12 40\ndirect\n0.107457 0.107457 0.000000 Li\n0.607457 0.607457 0.500000 Li\n0.388613 0.388613 0.000000 Cr\n0.769980 0.324036 0.782541 Cr\n0.824036 0.269980 0.282541 Cr\n0.324036 0.769980 0.217459 Cr\n0.269980 0.824036 0.717459 Cr\n0.888613 0.888613 0.500000 Cr\n0.403625 0.133668 0.304011 P\n0.133668 0.403625 0.695989 P\n0.364092 0.227785 0.783511 P\n0.227785 0.364092 0.216489 P\n0.371508 0.753645 0.949199 P\n0.253645 0.871508 0.449199 P\n0.871508 0.253645 0.550801 P\n0.753645 0.371508 0.050801 P\n0.903625 0.633668 0.195989 P\n0.633668 0.903625 0.804011 P\n0.864092 0.727785 0.716489 P\n0.727785 0.864092 0.283511 P\n0.006095 0.321076 0.777114 O\n0.321076 0.006095 0.222886 O\n0.349555 0.063443 0.737068 O\n0.063443 0.349555 0.262932 O\n0.060119 0.357126 0.578280 O\n0.357126 0.060119 0.421720 O\n0.272631 0.222936 0.892889 O\n0.222936 0.272631 0.107111 O\n0.318111 0.277785 0.302072 O\n0.277785 0.318111 0.697928 O\n0.710343 0.083303 0.801316 O\n0.210343 0.583303 0.698684 O\n0.083303 0.710343 0.198684 O\n0.583303 0.210343 0.301316 O\n0.338253 0.537915 0.202409 O\n0.537915 0.338253 0.797591 O\n0.037915 0.838253 0.702409 O\n0.838253 0.037915 0.297591 O\n0.366006 0.572455 0.927130 O\n0.072455 0.866006 0.427130 O\n0.866006 0.072455 0.572870 O\n0.572455 0.366006 0.072870 O\n0.305157 0.754772 0.374553 O\n0.805157 0.254772 0.125447 O\n0.754772 0.305157 0.625447 O\n0.254772 0.805157 0.874553 O\n0.294622 0.846542 0.561841 O\n0.794622 0.346542 0.938159 O\n0.846542 0.294622 0.438159 O\n0.346542 0.794622 0.061841 O\n0.821076 0.506095 0.277114 O\n0.506095 0.821076 0.722886 O\n0.849555 0.563443 0.762932 O\n0.563443 0.849555 0.237068 O\n0.560119 0.857126 0.921720 O\n0.857126 0.560119 0.078280 O\n0.722936 0.772631 0.392889 O\n0.772631 0.722936 0.607111 O\n0.777785 0.818111 0.802072 O\n0.818111 0.777785 0.197928 O\n",
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"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
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"formula_full": "Li2 Cr6 P12 O40",
"formula_reduced": "LiCr3(P3O10)2",
"formula_anonymous": "AB3C6D20",
"energy": -478.22821679,
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"updated_at": "2021-11-28T01:35:26.713000Z",
"spacegroup": 41
},
{
"id": "mp-556603",
"created_at": "2022-09-04T14:40:03.829954Z",
"structure_string": "Fe2 W2 Cl2 O8\n1.0\n5.576939 0.000000 0.000000\n0.000000 6.799759 0.000000\n0.000000 0.000000 6.799757\nFe W Cl O\n2 2 2 8\ndirect\n0.727782 0.750000 0.750000 Fe\n0.272248 0.250000 0.249999 Fe\n0.999997 0.250000 0.750000 W\n0.999997 0.750000 0.250000 W\n0.325632 0.750000 0.750000 Cl\n0.674362 0.250000 0.250000 Cl\n0.189785 0.250000 0.533667 O\n0.189785 0.966333 0.250000 O\n0.810210 0.033673 0.750000 O\n0.810210 0.466327 0.750000 O\n0.810210 0.750000 0.466328 O\n0.189785 0.533667 0.250000 O\n0.189785 0.250000 0.966333 O\n0.810210 0.750000 0.033673 O\n",
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"elements": [
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],
"chemical_system": "Cl-Fe-O-W",
"density": 4.36786962541249,
"density_atomic": 0.054293173586780014,
"volume": 257.8593048649655,
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"formula_full": "Fe2 W2 Cl2 O8",
"formula_reduced": "FeWClO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:34:49.037000Z",
"spacegroup": 129
},
{
"id": "mp-1205836",
"created_at": "2022-09-04T14:48:16.104443Z",
"structure_string": "Ba2 Lu1 Mo1 O6\n1.0\n0.000000 4.206669 4.206669\n4.206669 0.000000 4.206669\n4.206669 4.206669 0.000000\nBa Lu Mo 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 Lu\n0.000000 0.000000 0.000000 Mo\n0.760895 0.239105 0.239105 O\n0.239105 0.760895 0.760895 O\n0.239105 0.760895 0.239105 O\n0.760895 0.239105 0.760895 O\n0.239105 0.239105 0.760895 O\n0.760895 0.760895 0.239105 O\n",
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],
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"volume": 148.8829683373522,
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"formula_full": "Ba2 Lu1 Mo1 O6",
"formula_reduced": "Ba2LuMoO6",
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"spacegroup": 225
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{
"id": "mp-27775",
"created_at": "2022-09-04T14:42:07.503740Z",
"structure_string": "U1 Bi2 O6\n1.0\n1.963291 -3.400520 0.000000\n1.963291 3.400520 0.000000\n0.000000 0.000000 9.557564\nU Bi O\n1 2 6\ndirect\n0.000000 0.000000 0.500000 U\n0.333333 0.666667 0.840145 Bi\n0.666667 0.333333 0.159855 Bi\n0.000000 0.000000 0.709895 O\n0.000000 0.000000 0.290105 O\n0.333333 0.666667 0.085104 O\n0.666667 0.333333 0.447131 O\n0.333333 0.666667 0.552869 O\n0.666667 0.333333 0.914896 O\n",
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"formula_full": "U1 Bi2 O6",
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{
"id": "mp-765159",
"created_at": "2022-09-04T14:40:36.621646Z",
"structure_string": "Li4 Cr4 C4 O16\n1.0\n3.104869 -0.000052 0.006011\n-0.000154 9.337510 -0.000777\n-0.017950 -0.000779 9.384528\nLi Cr C O\n4 4 4 16\ndirect\n0.249389 0.306777 0.907854 Li\n0.249330 0.193152 0.407858 Li\n0.750574 0.806908 0.592131 Li\n0.750631 0.693243 0.092124 Li\n0.250396 0.939933 0.879721 Cr\n0.249622 0.560074 0.379582 Cr\n0.749721 0.439820 0.620324 Cr\n0.750446 0.060026 0.120415 Cr\n0.249960 0.631685 0.833048 C\n0.250060 0.868346 0.333131 C\n0.749939 0.131658 0.666862 C\n0.749979 0.368304 0.166943 C\n0.249520 0.507285 0.758712 O\n0.250447 0.113238 0.999654 O\n0.249773 0.750824 0.759906 O\n0.250315 0.992721 0.258815 O\n0.249629 0.386763 0.499527 O\n0.249428 0.749189 0.259943 O\n0.250570 0.627110 0.965989 O\n0.250415 0.873030 0.466056 O\n0.749409 0.127017 0.533956 O\n0.749554 0.372891 0.034002 O\n0.750007 0.250831 0.740065 O\n0.749646 0.613199 0.500432 O\n0.750433 0.007293 0.741189 O\n0.750651 0.249182 0.240110 O\n0.750392 0.886787 0.000379 O\n0.749764 0.492715 0.241272 O\n",
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"formula_full": "Li4 Cr4 C4 O16",
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"spacegroup": 62
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{
"id": "mp-757866",
"created_at": "2022-09-04T14:42:57.923094Z",
"structure_string": "Li8 Mn8 Si16 O48\n1.0\n5.385403 0.000000 0.000000\n0.000000 8.657874 0.000000\n0.000000 0.000000 18.243538\nLi Mn Si O\n8 8 16 48\ndirect\n0.628789 0.006172 0.124253 Li\n0.128789 0.493828 0.124253 Li\n0.128789 0.993828 0.375747 Li\n0.628789 0.506172 0.375747 Li\n0.371211 0.493828 0.624253 Li\n0.871211 0.006172 0.624253 Li\n0.371211 0.993828 0.875747 Li\n0.871211 0.506172 0.875747 Li\n0.630633 0.653909 0.124928 Mn\n0.130633 0.846091 0.124928 Mn\n0.130633 0.346091 0.375072 Mn\n0.630633 0.153909 0.375072 Mn\n0.369367 0.846091 0.624928 Mn\n0.869367 0.653909 0.624928 Mn\n0.369367 0.346091 0.875072 Mn\n0.869367 0.153909 0.875072 Mn\n0.718964 0.334135 0.025893 Si\n0.218964 0.165865 0.025893 Si\n0.464079 0.336650 0.223763 Si\n0.964079 0.163350 0.223763 Si\n0.464079 0.836650 0.276237 Si\n0.964079 0.663350 0.276237 Si\n0.718964 0.834135 0.474107 Si\n0.218964 0.665865 0.474107 Si\n0.781036 0.334135 0.525893 Si\n0.281036 0.165865 0.525893 Si\n0.035921 0.336650 0.723763 Si\n0.535921 0.163350 0.723763 Si\n0.035921 0.836650 0.776237 Si\n0.535921 0.663350 0.776237 Si\n0.781036 0.834135 0.974107 Si\n0.281036 0.665865 0.974107 Si\n0.933623 0.209011 0.052868 O\n0.433623 0.290989 0.052868 O\n0.779056 0.826902 0.064800 O\n0.279056 0.673098 0.064800 O\n0.794520 0.497397 0.063514 O\n0.294520 0.002603 0.063514 O\n0.473761 0.832222 0.185899 O\n0.973761 0.667778 0.185899 O\n0.969905 0.991356 0.188756 O\n0.469905 0.508644 0.188756 O\n0.191869 0.272634 0.193466 O\n0.691869 0.227366 0.193466 O\n0.191869 0.772634 0.306534 O\n0.691869 0.727366 0.306534 O\n0.969905 0.491356 0.311244 O\n0.469905 0.008644 0.311244 O\n0.473761 0.332222 0.314101 O\n0.973761 0.167778 0.314101 O\n0.794520 0.997397 0.436486 O\n0.294520 0.502603 0.436486 O\n0.779056 0.326902 0.435200 O\n0.279056 0.173098 0.435200 O\n0.433623 0.790989 0.447132 O\n0.933623 0.709011 0.447132 O\n0.066377 0.290989 0.552868 O\n0.566377 0.209011 0.552868 O\n0.720944 0.826902 0.564800 O\n0.220944 0.673098 0.564800 O\n0.705480 0.497397 0.563514 O\n0.205480 0.002603 0.563514 O\n0.026239 0.832222 0.685899 O\n0.526239 0.667778 0.685899 O\n0.530095 0.991356 0.688756 O\n0.030095 0.508644 0.688756 O\n0.308131 0.272634 0.693466 O\n0.808131 0.227366 0.693466 O\n0.308131 0.772634 0.806534 O\n0.808131 0.727366 0.806534 O\n0.530095 0.491356 0.811244 O\n0.030095 0.008644 0.811244 O\n0.026239 0.332222 0.814101 O\n0.526239 0.167778 0.814101 O\n0.705480 0.997397 0.936486 O\n0.205480 0.502603 0.936486 O\n0.720944 0.326902 0.935200 O\n0.220944 0.173098 0.935200 O\n0.066377 0.790989 0.947132 O\n0.566377 0.709011 0.947132 O\n",
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"density": 3.3427859567012175,
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"formula_full": "Li8 Mn8 Si16 O48",
"formula_reduced": "LiMn(SiO3)2",
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"energy": -637.64854703,
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"spacegroup": 61
},
{
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{
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"formula_full": "Mg6 Mn12 O24",
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{
"id": "mp-1084832",
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"structure_string": "Fe5 Co3\n1.0\n-2.770908 2.770908 2.770908\n2.770908 -2.770908 2.770908\n2.770908 2.770908 -2.770908\nFe Co\n5 3\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n",
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"elements": [
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"density": 8.89838195165501,
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"volume": 85.09936332657782,
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"formula_full": "Fe5 Co3",
"formula_reduced": "Fe5Co3",
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{
"id": "mp-984711",
"created_at": "2022-09-04T14:46:28.106276Z",
"structure_string": "Cr3 Cu1\n1.0\n3.601918 0.000000 0.000000\n0.000000 3.601918 0.000000\n0.000000 0.000000 3.601918\nCr Cu\n3 1\ndirect\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cu\n",
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"density": 7.800995307024015,
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{
"id": "mp-764815",
"created_at": "2022-09-04T14:42:26.455566Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.255842 0.000000 0.000000\n-2.575648 4.598809 0.000000\n-0.142393 -0.204307 20.077770\nLi Fe B O\n3 8 8 24\ndirect\n0.641809 0.667126 0.081128 Li\n0.666217 0.642225 0.829183 Li\n0.344042 0.344506 0.450766 Li\n0.018343 0.677083 0.189537 Fe\n0.998983 0.673395 0.690185 Fe\n0.315697 0.008484 0.062909 Fe\n0.324845 0.994913 0.564952 Fe\n0.681114 0.993680 0.439250 Fe\n0.676263 0.015407 0.939353 Fe\n0.995214 0.333359 0.316517 Fe\n0.008584 0.314371 0.812669 Fe\n0.996246 0.336985 0.064166 B\n0.997703 0.337091 0.563353 B\n0.673444 0.012034 0.188239 B\n0.660760 0.003117 0.687964 B\n0.337913 0.001712 0.314873 B\n0.338728 0.994878 0.814076 B\n0.001295 0.664709 0.440250 B\n0.009736 0.671313 0.936756 B\n0.887813 0.275632 0.215143 O\n0.882841 0.271811 0.709737 O\n0.745517 0.082925 0.041275 O\n0.964989 0.574076 0.086649 O\n0.725770 0.114619 0.543692 O\n0.020632 0.598280 0.586710 O\n0.407399 0.984375 0.168055 O\n0.737451 0.651166 0.440103 O\n0.395786 0.983962 0.666697 O\n0.778167 0.719397 0.928761 O\n0.726515 0.786119 0.177888 O\n0.695978 0.764433 0.690005 O\n0.287979 0.229100 0.322309 O\n0.351251 0.257813 0.815155 O\n0.261177 0.352001 0.065599 O\n0.601650 0.022892 0.334425 O\n0.238237 0.303647 0.555220 O\n0.578195 0.966054 0.836309 O\n0.031075 0.426217 0.417759 O\n0.978082 0.402565 0.918748 O\n0.256262 0.913613 0.462528 O\n0.274634 0.887723 0.961193 O\n0.119596 0.733949 0.288949 O\n0.085847 0.742273 0.791668 O\n",
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}
]
}