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{
"id": "mp-1026734",
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"structure_string": "Mg14 Sn1 C1\n1.0\n3.583255 -5.208111 0.000000\n3.583255 5.208111 0.000000\n0.000000 0.000000 9.906013\nMg Sn C\n14 1 1\ndirect\n0.859612 0.140388 0.000000 Mg\n0.358585 0.641415 0.000000 Mg\n0.424626 0.162460 0.500000 Mg\n0.342069 0.127250 0.000000 Mg\n0.837540 0.575374 0.500000 Mg\n0.872750 0.657931 0.000000 Mg\n0.177551 0.351336 0.253296 Mg\n0.177551 0.351336 0.746704 Mg\n0.648664 0.822449 0.253296 Mg\n0.648664 0.822449 0.746704 Mg\n0.670611 0.329389 0.236025 Mg\n0.670611 0.329389 0.763975 Mg\n0.159486 0.840514 0.280661 Mg\n0.159486 0.840514 0.719339 Mg\n0.886064 0.113936 0.500000 Sn\n0.106131 0.893869 0.500000 C\n",
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{
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"structure_string": "Yb1 U3\n1.0\n4.425951 0.000000 0.000000\n0.000000 4.425951 0.000000\n0.000000 0.000000 4.425951\nYb U\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.500000 0.500000 0.000000 U\n",
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"formula_full": "Yb1 U3",
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"updated_at": "2021-11-28T01:39:08.490000Z",
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{
"id": "mp-720",
"created_at": "2022-09-04T14:47:27.925456Z",
"structure_string": "Tl4 F4\n1.0\n5.237391 0.000000 0.000000\n0.000000 5.817352 0.000000\n0.000000 0.000000 6.386389\nTl F\n4 4\ndirect\n0.250000 0.502173 0.242233 Tl\n0.750000 0.497827 0.757767 Tl\n0.250000 0.002173 0.757767 Tl\n0.750000 0.997827 0.242233 Tl\n0.250000 0.576409 0.857377 F\n0.750000 0.423591 0.142623 F\n0.250000 0.076409 0.142623 F\n0.750000 0.923591 0.857377 F\n",
"nsites": 8,
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"elements": [
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"density": 7.625370988532798,
"density_atomic": 0.041114430410551364,
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"formula_full": "Tl4 F4",
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"updated_at": "2021-11-28T01:38:11.134000Z",
"spacegroup": 57
},
{
"id": "mp-1026793",
"created_at": "2022-09-04T14:40:27.277868Z",
"structure_string": "Li1 Mg14 Cr1\n1.0\n6.356621 -0.017908 0.000000\n-3.193819 5.531857 0.000000\n0.000000 0.000000 10.099106\nLi Mg Cr\n1 14 1\ndirect\n0.168007 0.334003 0.125000 Li\n0.168045 0.334022 0.625000 Mg\n0.167573 0.833786 0.625000 Mg\n0.666518 0.334104 0.125000 Mg\n0.666191 0.333340 0.625000 Mg\n0.666518 0.832413 0.125000 Mg\n0.666191 0.832850 0.625000 Mg\n0.328996 0.162114 0.369277 Mg\n0.328996 0.162114 0.880723 Mg\n0.328996 0.666883 0.369277 Mg\n0.328996 0.666883 0.880723 Mg\n0.834866 0.167434 0.375092 Mg\n0.834866 0.167434 0.874908 Mg\n0.839097 0.669549 0.370688 Mg\n0.839097 0.669549 0.879312 Mg\n0.167045 0.833522 0.125000 Cr\n",
"nsites": 16,
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"elements": [
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"Mg",
"Cr"
],
"chemical_system": "Cr-Li-Mg",
"density": 1.8697094594465187,
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"volume": 354.54652158112714,
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"formula_full": "Li1 Mg14 Cr1",
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"spacegroup": 38
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{
"id": "mp-1025371",
"created_at": "2022-09-04T14:43:49.740321Z",
"structure_string": "Cd1 Pd5 Se1\n1.0\n4.067091 0.000000 0.000000\n0.000000 4.067091 0.000000\n0.000000 0.000000 7.163814\nCd Pd Se\n1 5 1\ndirect\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.285488 Pd\n0.000000 0.500000 0.714512 Pd\n0.500000 0.000000 0.285488 Pd\n0.500000 0.000000 0.714512 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Se\n",
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"elements": [
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"density": 10.138136725675338,
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"volume": 118.49828933650943,
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"formula_full": "Cd1 Pd5 Se1",
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.873000Z",
"spacegroup": 123
},
{
"id": "mp-1028343",
"created_at": "2022-09-04T14:48:20.536172Z",
"structure_string": "Mg14 Ni1 C1\n1.0\n6.249959 -0.000000 -0.000000\n-3.124979 5.412623 0.000000\n0.000000 -0.000000 9.470034\nMg Ni C\n14 1 1\ndirect\n0.168233 0.834116 0.125000 Mg\n0.165089 0.832544 0.625000 Mg\n0.665884 0.331767 0.125000 Mg\n0.667456 0.334911 0.625000 Mg\n0.665884 0.834116 0.125000 Mg\n0.667456 0.832544 0.625000 Mg\n0.322965 0.177035 0.376856 Mg\n0.322965 0.177035 0.873144 Mg\n0.322965 0.645931 0.376856 Mg\n0.322965 0.645931 0.873144 Mg\n0.854069 0.177035 0.376856 Mg\n0.854069 0.177035 0.873144 Mg\n0.833333 0.666667 0.372204 Mg\n0.833333 0.666667 0.877796 Mg\n0.166667 0.333333 0.125000 Ni\n0.166667 0.333333 0.625000 C\n",
"nsites": 16,
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"elements": [
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"Ni",
"C"
],
"chemical_system": "C-Mg-Ni",
"density": 2.1302327895109636,
"density_atomic": 0.04994402017815041,
"volume": 320.35867242821007,
"volume_molar": 12.057781369058825,
"formula_full": "Mg14 Ni1 C1",
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"formula_anonymous": "ABC14",
"energy": -32.82712233,
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"updated_at": "2021-11-28T01:39:01.857000Z",
"spacegroup": 187
},
{
"id": "mp-1219804",
"created_at": "2022-09-04T14:39:21.730217Z",
"structure_string": "Pr1 Mn1 Co1 Ge2\n1.0\n-2.039095 2.039095 5.287092\n2.039095 -2.039095 5.287092\n2.039095 2.039095 -5.287092\nPr Mn Co Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Co\n0.625286 0.625286 0.000000 Ge\n0.374714 0.374714 0.000000 Ge\n",
"nsites": 5,
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"elements": [
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"Mn",
"Co",
"Ge"
],
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"density": 7.554769959594917,
"density_atomic": 0.056861488719601394,
"volume": 87.93297735583893,
"volume_molar": 10.590895341655095,
"formula_full": "Pr1 Mn1 Co1 Ge2",
"formula_reduced": "PrMnCoGe2",
"formula_anonymous": "ABCD2",
"energy": -32.82519694,
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"updated_at": "2021-11-28T01:34:42.508000Z",
"spacegroup": 119
},
{
"id": "mp-10824",
"created_at": "2022-09-04T14:39:31.030907Z",
"structure_string": "Zn1 Cu2 Ge1 Se4\n1.0\n-2.826414 2.826414 5.645426\n2.826414 -2.826414 5.645426\n2.826414 2.826414 -5.645426\nZn Cu Ge Se\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.384486 0.875641 0.000000 Se\n0.124359 0.124359 0.508844 Se\n0.615514 0.615514 0.491156 Se\n0.875641 0.384486 0.000000 Se\n",
"nsites": 8,
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],
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"density": 5.347893692573084,
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"volume": 180.39656412619505,
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"formula_full": "Zn1 Cu2 Ge1 Se4",
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"spacegroup": 121
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{
"id": "mp-1026465",
"created_at": "2022-09-04T14:47:38.589157Z",
"structure_string": "Mg14 Sb1 C1\n1.0\n3.609761 -5.350437 0.000000\n3.609761 5.350437 0.000000\n0.000000 0.000000 9.350452\nMg Sb C\n14 1 1\ndirect\n0.846343 0.153657 0.000000 Mg\n0.349000 0.651000 0.000000 Mg\n0.362407 0.103192 0.500000 Mg\n0.360190 0.180271 0.000000 Mg\n0.896808 0.637593 0.500000 Mg\n0.819729 0.639810 0.000000 Mg\n0.123617 0.311100 0.280500 Mg\n0.123617 0.311100 0.719500 Mg\n0.688900 0.876383 0.280500 Mg\n0.688900 0.876383 0.719500 Mg\n0.662770 0.337230 0.270299 Mg\n0.662770 0.337230 0.729701 Mg\n0.160356 0.839644 0.236050 Mg\n0.160356 0.839644 0.763950 Mg\n0.368479 0.631521 0.500000 Sb\n0.725757 0.274243 0.500000 C\n",
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"formula_full": "Mg14 Sb1 C1",
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{
"id": "mp-1111240",
"created_at": "2022-09-04T14:43:08.394195Z",
"structure_string": "K2 Na1 As1 Br6\n1.0\n0.000000 5.550376 5.550376\n5.550376 0.000000 5.550376\n5.550376 5.550376 0.000000\nK Na As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 As\n0.760485 0.239515 0.239515 Br\n0.239515 0.239515 0.760485 Br\n0.239515 0.760485 0.760485 Br\n0.239515 0.760485 0.239515 Br\n0.760485 0.239515 0.760485 Br\n0.760485 0.760485 0.239515 Br\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.029241711669074237,
"volume": 341.9772451479271,
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"formula_full": "K2 Na1 As1 Br6",
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"formula_anonymous": "ABC2D6",
"energy": -32.82188133,
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"updated_at": "2021-11-28T01:36:05.361000Z",
"spacegroup": 225
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{
"id": "mp-1103818",
"created_at": "2022-09-04T14:42:45.433493Z",
"structure_string": "Nd3 Zn11\n1.0\n4.458429 0.000000 0.000000\n2.229214 4.535696 6.566836\n2.229214 -4.535696 6.566836\nNd Zn\n3 11\ndirect\n0.698612 0.301388 0.301388 Nd\n0.301388 0.698612 0.698612 Nd\n0.000000 0.000000 0.000000 Nd\n0.662027 0.700405 0.975542 Zn\n0.337973 0.299595 0.024458 Zn\n0.662027 0.975542 0.700405 Zn\n0.337973 0.024458 0.299595 Zn\n0.500000 0.698409 0.301591 Zn\n0.500000 0.301591 0.698409 Zn\n0.862019 0.415896 0.860066 Zn\n0.137981 0.584104 0.139934 Zn\n0.862019 0.860066 0.415896 Zn\n0.137981 0.139934 0.584104 Zn\n0.000000 0.500000 0.500000 Zn\n",
"nsites": 14,
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"elements": [
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"density": 7.204012068343749,
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"volume": 265.5901472487495,
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"formula_full": "Nd3 Zn11",
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"formula_anonymous": "A3B11",
"energy": -32.81989241,
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{
"id": "mp-1206920",
"created_at": "2022-09-04T14:39:21.803526Z",
"structure_string": "K1 P2 Ir2\n1.0\n-1.982061 1.982061 6.579522\n1.982061 -1.982061 6.579522\n1.982061 1.982061 -6.579522\nK P Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 K\n0.348165 0.348165 0.000000 P\n0.651835 0.651835 0.000000 P\n0.750000 0.250000 0.500000 Ir\n0.250000 0.750000 0.500000 Ir\n",
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"density": 7.797078669436298,
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"updated_at": "2021-11-28T01:34:29.227000Z",
"spacegroup": 139
}
]
}