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{
"id": "mp-1112651",
"created_at": "2022-09-04T14:39:08.442262Z",
"structure_string": "Cs3 In1 Br6\n1.0\n0.000000 6.114920 6.114920\n6.114920 0.000000 6.114920\n6.114920 6.114920 0.000000\nCs In Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 In\n0.778282 0.221718 0.221718 Br\n0.221718 0.221718 0.778282 Br\n0.221718 0.778282 0.778282 Br\n0.221718 0.778282 0.221718 Br\n0.778282 0.221718 0.778282 Br\n0.778282 0.778282 0.221718 Br\n",
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{
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"structure_string": "Ti1 Be1 Ir2\n1.0\n0.000000 2.978656 2.978656\n2.978656 0.000000 2.978656\n2.978656 2.978656 0.000000\nTi Be Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Be\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
"id": "mp-864834",
"created_at": "2022-09-04T14:42:19.738819Z",
"structure_string": "Np1 Sn1 Rh2\n1.0\n0.000000 3.328976 3.328976\n3.328976 0.000000 3.328976\n3.328976 3.328976 0.000000\nNp Sn Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Np\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"volume": 73.78396474680099,
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"formula_full": "Np1 Sn1 Rh2",
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"energy": -32.55762696,
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"spacegroup": 225
},
{
"id": "mp-997018",
"created_at": "2022-09-04T14:44:27.335769Z",
"structure_string": "Au2 Cl2 O4\n1.0\n10.262513 2.591659 0.000000\n-10.262513 2.591659 0.000000\n0.000000 0.457594 3.417479\nAu Cl O\n2 2 4\ndirect\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.659120 0.340880 0.750000 Cl\n0.340880 0.659120 0.250000 Cl\n0.846610 0.913650 0.773890 O\n0.086350 0.153390 0.726110 O\n0.913650 0.846610 0.273890 O\n0.153390 0.086350 0.226110 O\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.044007080552900625,
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"formula_full": "Au2 Cl2 O4",
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"formula_anonymous": "ABC2",
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"spacegroup": 15
},
{
"id": "mp-1023265",
"created_at": "2022-09-04T14:45:43.244570Z",
"structure_string": "Ca2 Mg12 Sn2\n1.0\n5.207365 0.000000 0.000000\n0.000000 6.406479 0.000000\n0.000000 0.000000 11.841576\nCa Mg Sn\n2 12 2\ndirect\n0.500000 0.000000 0.169453 Ca\n0.500000 0.500000 0.669453 Ca\n0.500000 0.249050 0.417392 Mg\n0.500000 0.750950 0.417392 Mg\n0.000000 0.747398 0.078851 Mg\n0.000000 0.252602 0.078851 Mg\n0.000000 0.000000 0.337387 Mg\n0.000000 0.500000 0.335382 Mg\n0.500000 0.749050 0.917392 Mg\n0.500000 0.250950 0.917392 Mg\n0.000000 0.247398 0.578851 Mg\n0.000000 0.752602 0.578851 Mg\n0.000000 0.500000 0.837387 Mg\n0.000000 0.000000 0.835382 Mg\n0.500000 0.500000 0.165289 Sn\n0.500000 0.000000 0.665289 Sn\n",
"nsites": 16,
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"elements": [
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"density": 2.5608711186205904,
"density_atomic": 0.04050168105596213,
"volume": 395.0453310294065,
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"formula_full": "Ca2 Mg12 Sn2",
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"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:37:16.793000Z",
"spacegroup": 38
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{
"id": "mp-1111195",
"created_at": "2022-09-04T14:47:39.332328Z",
"structure_string": "K2 Tl1 Sb1 Br6\n1.0\n0.000000 5.933938 5.933938\n5.933938 0.000000 5.933938\n5.933938 5.933938 0.000000\nK Tl Sb 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 Tl\n0.000000 0.000000 0.000000 Sb\n0.763195 0.236805 0.236805 Br\n0.236805 0.236805 0.763195 Br\n0.236805 0.763195 0.763195 Br\n0.236805 0.763195 0.236805 Br\n0.763195 0.236805 0.763195 Br\n0.763195 0.763195 0.236805 Br\n",
"nsites": 10,
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"Br"
],
"chemical_system": "Br-K-Sb-Tl",
"density": 3.511772279127758,
"density_atomic": 0.023929905927682498,
"volume": 417.8871421484294,
"volume_molar": 25.165751918119707,
"formula_full": "K2 Tl1 Sb1 Br6",
"formula_reduced": "K2TlSbBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.55460876,
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{
"id": "mp-1147701",
"created_at": "2022-09-04T14:43:16.001299Z",
"structure_string": "Cu3 N1 F3\n1.0\n4.206479 0.000000 0.000000\n0.000000 4.206479 0.000000\n0.000000 0.000000 4.206479\nCu N F\n3 1 3\ndirect\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 N\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.500000 0.000000 0.000000 F\n",
"nsites": 7,
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"density": 5.837097027850725,
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"formula_full": "Cu3 N1 F3",
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"spacegroup": 221
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{
"id": "mp-1104325",
"created_at": "2022-09-04T14:43:41.821730Z",
"structure_string": "Tb3 Zn11\n1.0\n-2.218438 4.397968 6.500627\n2.218438 -4.397968 6.500627\n2.218438 4.397968 -6.500627\nTb Zn\n3 11\ndirect\n0.000000 0.000000 0.000000 Tb\n0.294261 0.294261 0.000000 Tb\n0.705739 0.705739 0.000000 Tb\n0.500000 0.000000 0.500000 Zn\n0.681922 0.500000 0.181922 Zn\n0.318078 0.500000 0.818078 Zn\n0.699373 0.340361 0.359012 Zn\n0.300627 0.659639 0.640988 Zn\n0.981349 0.340361 0.640988 Zn\n0.018651 0.659639 0.359012 Zn\n0.417957 0.137447 0.280510 Zn\n0.582043 0.862553 0.719490 Zn\n0.856937 0.137447 0.719490 Zn\n0.143063 0.862553 0.280510 Zn\n",
"nsites": 14,
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"density": 7.83006816778466,
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"volume": 253.69657228487358,
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"spacegroup": 71
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{
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"structure_string": "Th3 U1\n1.0\n4.926054 0.000000 0.000000\n0.000000 4.926054 0.000000\n0.000000 0.000000 4.926054\nTh U\n3 1\ndirect\n0.000000 0.500000 0.500000 Th\n0.500000 0.000000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 U\n",
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{
"id": "mp-1026536",
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"structure_string": "Sr1 Hf1 Mg14\n1.0\n6.589672 0.000000 0.000000\n-3.294836 5.706822 -0.000000\n0.000000 0.000000 10.349093\nSr Hf Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 Sr\n0.166667 0.333333 0.625000 Hf\n0.176496 0.838247 0.125000 Mg\n0.167156 0.833577 0.625000 Mg\n0.661753 0.323504 0.125000 Mg\n0.666423 0.332844 0.625000 Mg\n0.661753 0.838247 0.125000 Mg\n0.666423 0.833577 0.625000 Mg\n0.335795 0.164205 0.386339 Mg\n0.335795 0.164205 0.863661 Mg\n0.335795 0.671592 0.386339 Mg\n0.335795 0.671592 0.863661 Mg\n0.828408 0.164205 0.386339 Mg\n0.828408 0.164205 0.863661 Mg\n0.833333 0.666667 0.372759 Mg\n0.833333 0.666667 0.877241 Mg\n",
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{
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"created_at": "2022-09-04T14:42:02.500393Z",
"structure_string": "Sr2 Mn2 Ge2\n1.0\n4.478302 0.000000 0.000000\n0.000000 4.478302 0.000000\n0.000000 0.000000 7.321039\nSr Mn Ge\n2 2 2\ndirect\n0.000000 0.500000 0.325191 Sr\n0.500000 0.000000 0.674809 Sr\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.816463 Ge\n0.500000 0.000000 0.183537 Ge\n",
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{
"id": "mp-1018701",
"created_at": "2022-09-04T14:41:48.850897Z",
"structure_string": "Eu2 Sn2 Hg2\n1.0\n2.492337 -4.316855 0.000000\n2.492337 4.316855 0.000000\n0.000000 0.000000 7.879161\nEu Sn Hg\n2 2 2\ndirect\n0.000000 0.000000 0.750968 Eu\n0.000000 0.000000 0.250968 Eu\n0.666667 0.333333 0.964416 Sn\n0.333333 0.666667 0.464416 Sn\n0.666667 0.333333 0.554616 Hg\n0.333333 0.666667 0.054616 Hg\n",
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}
]
}