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{
"id": "mp-644259",
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"structure_string": "Ti16 Ni8 H8\n1.0\n0.000000 5.717766 5.717766\n5.717766 0.000000 5.717766\n5.717766 5.717766 0.000000\nTi Ni H\n16 8 8\ndirect\n0.809885 0.809885 0.190115 Ti\n0.190115 0.190115 0.809885 Ti\n0.809885 0.190115 0.809885 Ti\n0.190115 0.809885 0.190115 Ti\n0.190115 0.809885 0.809885 Ti\n0.809885 0.190115 0.190115 Ti\n0.440115 0.440115 0.059885 Ti\n0.059885 0.059885 0.440115 Ti\n0.440115 0.059885 0.440115 Ti\n0.059885 0.440115 0.059885 Ti\n0.059885 0.440115 0.440115 Ti\n0.440115 0.059885 0.059885 Ti\n0.125000 0.625000 0.625000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Ti\n0.770503 0.409832 0.409832 Ni\n0.409832 0.770503 0.409832 Ni\n0.409832 0.409832 0.770503 Ni\n0.409832 0.409832 0.409832 Ni\n0.479497 0.840168 0.840168 Ni\n0.840168 0.479497 0.840168 Ni\n0.840168 0.840168 0.479497 Ni\n0.840168 0.840168 0.840168 Ni\n0.625000 0.125000 0.125000 H\n0.125000 0.625000 0.125000 H\n0.125000 0.125000 0.625000 H\n0.125000 0.125000 0.125000 H\n0.250000 0.250000 0.250000 H\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 H\n0.750000 0.750000 0.750000 H\n",
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{
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"structure_string": "Gd2 Mn4\n1.0\n0.000000 3.637697 3.637697\n3.637697 0.000000 3.637697\n3.637697 3.637697 0.000000\nGd Mn\n2 4\ndirect\n0.250000 0.250000 0.250000 Gd\n0.000000 0.000000 0.000000 Gd\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n",
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"updated_at": "2021-11-28T01:37:52.923000Z",
"spacegroup": 227
},
{
"id": "mp-3138",
"created_at": "2022-09-04T14:47:04.678916Z",
"structure_string": "Na16 Sn2 Sb8\n1.0\n0.000000 7.466559 7.466559\n7.466559 0.000000 7.466559\n7.466559 7.466559 0.000000\nNa Sn Sb\n16 2 8\ndirect\n0.625000 0.125000 0.625000 Na\n0.625000 0.625000 0.125000 Na\n0.125000 0.625000 0.625000 Na\n0.625000 0.625000 0.625000 Na\n0.020255 0.020255 0.479745 Na\n0.770255 0.229745 0.229745 Na\n0.229745 0.770255 0.770255 Na\n0.770255 0.770255 0.229745 Na\n0.770255 0.229745 0.770255 Na\n0.229745 0.770255 0.229745 Na\n0.479745 0.020255 0.479745 Na\n0.479745 0.020255 0.020255 Na\n0.020255 0.479745 0.479745 Na\n0.020255 0.479745 0.020255 Na\n0.229745 0.229745 0.770255 Na\n0.479745 0.479745 0.020255 Na\n0.500000 0.500000 0.500000 Sn\n0.750000 0.750000 0.750000 Sn\n0.415397 0.861534 0.861534 Sb\n0.861534 0.861534 0.861534 Sb\n0.834603 0.388466 0.388466 Sb\n0.388466 0.388466 0.388466 Sb\n0.388466 0.388466 0.834603 Sb\n0.861534 0.415397 0.861534 Sb\n0.861534 0.861534 0.415397 Sb\n0.388466 0.834603 0.388466 Sb\n",
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"formula_full": "Na16 Sn2 Sb8",
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{
"id": "mp-13803",
"created_at": "2022-09-04T14:47:05.034610Z",
"structure_string": "Nb4 Hg4 O14\n1.0\n0.000000 5.329196 5.329196\n5.329196 0.000000 5.329196\n5.329196 5.329196 0.000000\nNb Hg O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Nb\n0.625000 0.125000 0.625000 Nb\n0.125000 0.625000 0.625000 Nb\n0.625000 0.625000 0.625000 Nb\n0.125000 0.125000 0.625000 Hg\n0.125000 0.625000 0.125000 Hg\n0.625000 0.125000 0.125000 Hg\n0.125000 0.125000 0.125000 Hg\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.560761 0.939239 0.560761 O\n0.310761 0.689239 0.310761 O\n0.560761 0.560761 0.939239 O\n0.939239 0.560761 0.560761 O\n0.560761 0.939239 0.939239 O\n0.939239 0.939239 0.560761 O\n0.939239 0.560761 0.939239 O\n0.689239 0.310761 0.310761 O\n0.310761 0.689239 0.689239 O\n0.689239 0.310761 0.689239 O\n0.310761 0.310761 0.689239 O\n0.689239 0.689239 0.310761 O\n",
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"volume": 302.70185013774415,
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"formula_full": "Nb4 Hg4 O14",
"formula_reduced": "Nb2Hg2O7",
"formula_anonymous": "A2B2C7",
"energy": -158.39934513,
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"updated_at": "2021-11-28T01:37:55.671000Z",
"spacegroup": 227
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{
"id": "mp-1208113",
"created_at": "2022-09-04T14:47:04.778304Z",
"structure_string": "U8 Os2\n1.0\n-4.926216 -4.926216 0.000000\n-4.926216 0.000000 -4.926216\n0.000000 -4.926216 -4.926216\nU Os\n8 2\ndirect\n0.596585 0.596585 0.596585 U\n0.210246 0.596585 0.596585 U\n0.596585 0.210246 0.596585 U\n0.539754 0.153415 0.153415 U\n0.153415 0.153415 0.153415 U\n0.596585 0.596585 0.210246 U\n0.153415 0.539754 0.153415 U\n0.153415 0.153415 0.539754 U\n0.000000 0.000000 0.000000 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 10,
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"elements": [
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],
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"density": 15.867418436243128,
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"volume": 239.09491898788093,
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"formula_full": "U8 Os2",
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"updated_at": "2021-11-28T01:37:52.856000Z",
"spacegroup": 227
},
{
"id": "mp-10629",
"created_at": "2022-09-04T14:47:05.219261Z",
"structure_string": "Tb2 S4\n1.0\n0.000000 3.906918 3.906918\n3.906918 0.000000 3.906918\n3.906918 3.906918 0.000000\nTb S\n2 4\ndirect\n0.750000 0.750000 0.750000 Tb\n0.500000 0.500000 0.500000 Tb\n0.125000 0.125000 0.625000 S\n0.125000 0.625000 0.125000 S\n0.125000 0.125000 0.125000 S\n0.625000 0.125000 0.125000 S\n",
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{
"id": "mp-27719",
"created_at": "2022-09-04T14:47:05.965608Z",
"structure_string": "Al4 Cu2 O8\n1.0\n0.000000 4.077970 4.077970\n4.077970 0.000000 4.077970\n4.077970 4.077970 0.000000\nAl Cu O\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.500000 0.500000 0.500000 Cu\n0.750000 0.750000 0.750000 Cu\n0.889700 0.330899 0.889700 O\n0.360300 0.360300 0.919101 O\n0.360300 0.360300 0.360300 O\n0.919101 0.360300 0.360300 O\n0.889700 0.889700 0.889700 O\n0.330899 0.889700 0.889700 O\n0.360300 0.919101 0.360300 O\n0.889700 0.889700 0.330899 O\n",
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"volume": 135.6319717109011,
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"formula_full": "Al4 Cu2 O8",
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{
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"structure_string": "Ca8 Ni2\n1.0\n0.000000 5.682992 5.682992\n5.682992 0.000000 5.682992\n5.682992 5.682992 0.000000\nCa Ni\n8 2\ndirect\n0.379585 0.379585 0.379585 Ca\n0.379585 0.379585 0.861245 Ca\n0.379585 0.861245 0.379585 Ca\n0.870415 0.870415 0.388755 Ca\n0.870415 0.870415 0.870415 Ca\n0.861245 0.379585 0.379585 Ca\n0.870415 0.388755 0.870415 Ca\n0.388755 0.870415 0.870415 Ca\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n",
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{
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"structure_string": "Ni2 Rh4 O8\n1.0\n5.352533 0.000000 -3.015500\n-1.698867 5.075772 -3.015500\n-0.110830 -0.153969 6.061416\nNi Rh O\n2 4 8\ndirect\n0.125000 0.874999 0.250000 Ni\n0.875000 0.125001 0.750001 Ni\n0.500000 0.500001 0.000000 Rh\n0.000000 0.500000 0.500001 Rh\n0.500000 0.500000 0.499999 Rh\n0.500000 0.000000 0.000000 Rh\n0.256569 0.732144 0.513140 O\n0.719003 0.743430 0.986861 O\n0.267858 0.743430 0.986861 O\n0.743431 0.267858 0.486862 O\n0.743429 0.719002 0.486860 O\n0.280997 0.256570 0.013140 O\n0.256571 0.280998 0.513140 O\n0.732142 0.256570 0.013140 O\n",
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{
"id": "mp-1204825",
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"structure_string": "Gd2 Zn40 Co4\n1.0\n0.000000 7.023729 7.023729\n7.023729 0.000000 7.023729\n7.023729 7.023729 0.000000\nGd Zn Co\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Gd\n0.750000 0.750000 0.750000 Gd\n0.568919 0.298942 0.298942 Zn\n0.298942 0.568919 0.833197 Zn\n0.298942 0.833197 0.568919 Zn\n0.833197 0.298942 0.298942 Zn\n0.298942 0.298942 0.568919 Zn\n0.568919 0.833197 0.298942 Zn\n0.833197 0.568919 0.298942 Zn\n0.298942 0.298942 0.833197 Zn\n0.298942 0.568919 0.298942 Zn\n0.833197 0.298942 0.568919 Zn\n0.568919 0.298942 0.833197 Zn\n0.298942 0.833197 0.298942 Zn\n0.681081 0.951058 0.951058 Zn\n0.951058 0.681081 0.416803 Zn\n0.951058 0.416803 0.681081 Zn\n0.416803 0.951058 0.951058 Zn\n0.951058 0.951058 0.681081 Zn\n0.681081 0.416803 0.951058 Zn\n0.416803 0.681081 0.951058 Zn\n0.951058 0.951058 0.416803 Zn\n0.951058 0.681081 0.951058 Zn\n0.416803 0.951058 0.681081 Zn\n0.681081 0.951058 0.416803 Zn\n0.951058 0.416803 0.951058 Zn\n0.864026 0.864026 0.135974 Zn\n0.135974 0.135974 0.864026 Zn\n0.864026 0.135974 0.864026 Zn\n0.135974 0.864026 0.135974 Zn\n0.135974 0.864026 0.864026 Zn\n0.864026 0.135974 0.135974 Zn\n0.385974 0.385974 0.114026 Zn\n0.114026 0.114026 0.385974 Zn\n0.385974 0.114026 0.385974 Zn\n0.114026 0.385974 0.114026 Zn\n0.114026 0.385974 0.385974 Zn\n0.385974 0.114026 0.114026 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.625000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.125000 0.125000 0.125000 Co\n",
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{
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"structure_string": "Hf6 N8\n1.0\n0.000000 4.536386 4.536386\n4.536386 0.000000 4.536386\n4.536386 4.536386 0.000000\nHf N\n6 8\ndirect\n0.625000 0.625000 0.125000 Hf\n0.625000 0.625000 0.625000 Hf\n0.250000 0.250000 0.250000 Hf\n0.625000 0.125000 0.625000 Hf\n0.000000 0.000000 0.000000 Hf\n0.125000 0.625000 0.625000 Hf\n0.867223 0.867223 0.398332 N\n0.867223 0.398332 0.867223 N\n0.398332 0.867223 0.867223 N\n0.867223 0.867223 0.867223 N\n0.382777 0.382777 0.382777 N\n0.851668 0.382777 0.382777 N\n0.382777 0.382777 0.851668 N\n0.382777 0.851668 0.382777 N\n",
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{
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}