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{
"id": "mp-1192084",
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"structure_string": "Hf8 Zn16\n1.0\n-2.611485 -4.520881 0.000000\n-2.611485 4.520881 0.000000\n0.000000 0.000000 -16.833602\nHf Zn\n8 16\ndirect\n0.000006 0.999994 0.591542 Hf\n0.999994 0.000006 0.408458 Hf\n0.999994 0.000006 0.091542 Hf\n0.000006 0.999994 0.908458 Hf\n0.666720 0.333280 0.342357 Hf\n0.333280 0.666720 0.657643 Hf\n0.333280 0.666720 0.842357 Hf\n0.666720 0.333280 0.157643 Hf\n0.666757 0.333243 0.626829 Zn\n0.333243 0.666757 0.373171 Zn\n0.333243 0.666757 0.126829 Zn\n0.666757 0.333243 0.873171 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.838973 0.678027 0.750000 Zn\n0.839028 0.160972 0.750000 Zn\n0.321973 0.161027 0.750000 Zn\n0.161027 0.321973 0.250000 Zn\n0.160972 0.839028 0.250000 Zn\n0.678027 0.838973 0.250000 Zn\n",
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{
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"structure_string": "Ho10 Ni2 Pb6\n1.0\n4.569737 -7.915017 0.000000\n4.569737 7.915017 0.000000\n0.000000 0.000000 6.683616\nHo Ni Pb\n10 2 6\ndirect\n0.000000 0.762991 0.750000 Ho\n0.333333 0.666667 0.500000 Ho\n0.762991 0.762991 0.250000 Ho\n0.762991 0.000000 0.750000 Ho\n0.237009 0.000000 0.250000 Ho\n0.666667 0.333333 0.500000 Ho\n0.237009 0.237009 0.750000 Ho\n0.333333 0.666667 0.000000 Ho\n0.000000 0.237009 0.250000 Ho\n0.666667 0.333333 0.000000 Ho\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.399934 0.399934 0.250000 Pb\n0.600066 0.600066 0.750000 Pb\n0.600066 0.000000 0.250000 Pb\n0.399934 0.000000 0.750000 Pb\n0.000000 0.600066 0.250000 Pb\n0.000000 0.399934 0.750000 Pb\n",
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"density": 10.337491794727208,
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"volume": 483.48671325843253,
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"formula_full": "Ho10 Ni2 Pb6",
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"updated_at": "2021-11-28T01:34:26.738000Z",
"spacegroup": 193
},
{
"id": "mp-1205601",
"created_at": "2022-09-04T14:42:44.432726Z",
"structure_string": "Yb4 Sn2 Pd4\n1.0\n7.583408 0.000000 0.000000\n0.000000 7.583408 0.000000\n0.000000 0.000000 3.785405\nYb Sn Pd\n4 2 4\ndirect\n0.666763 0.166763 0.500000 Yb\n0.333237 0.833237 0.500000 Yb\n0.166763 0.333237 0.500000 Yb\n0.833237 0.666763 0.500000 Yb\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.135165 0.635165 0.000000 Pd\n0.864835 0.364835 0.000000 Pd\n0.635165 0.864835 0.000000 Pd\n0.364835 0.135165 0.000000 Pd\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Pd-Sn-Yb",
"density": 10.337857031255856,
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"volume": 217.6913618166885,
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"formula_full": "Yb4 Sn2 Pd4",
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"formula_anonymous": "AB2C2",
"energy": -43.40020782,
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"spacegroup": 127
},
{
"id": "mp-1235072",
"created_at": "2022-09-04T14:46:55.806068Z",
"structure_string": "Li1 Hf8 N8 O4\n1.0\n5.445167 -0.033974 0.050597\n2.753518 -4.719137 0.004918\n2.627861 1.519980 -10.075286\nLi Hf N O\n1 8 8 4\ndirect\n0.024585 0.970855 0.998003 Li\n0.133740 0.409217 0.273773 Hf\n0.141182 0.893694 0.756735 Hf\n0.379211 0.322421 0.958547 Hf\n0.629049 0.182753 0.534456 Hf\n0.357517 0.808791 0.458501 Hf\n0.816179 0.075621 0.238146 Hf\n0.654315 0.668816 0.033975 Hf\n0.846085 0.552080 0.719656 Hf\n0.450346 0.105158 0.371837 N\n0.581852 0.335048 0.112067 N\n0.243564 0.556500 0.623166 N\n0.757355 0.403910 0.378311 N\n0.448961 0.626849 0.872640 N\n0.972832 0.657007 0.118214 N\n0.957602 0.164724 0.616555 N\n0.768723 0.903870 0.876960 N\n0.248481 0.040120 0.125030 O\n0.064526 0.785634 0.372256 O\n0.064371 0.288023 0.875649 O\n0.564244 0.851197 0.617046 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Hf-Li-N-O",
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"density_atomic": 0.08115783982867683,
"volume": 258.75503887647494,
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"formula_full": "Li1 Hf8 N8 O4",
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"updated_at": "2021-11-28T01:37:50.503000Z",
"spacegroup": 1
},
{
"id": "mp-1105163",
"created_at": "2022-09-04T14:42:12.008063Z",
"structure_string": "Cu4 Sn4 Pd8\n1.0\n3.965487 0.000000 0.000000\n0.000000 7.949807 0.000000\n0.000000 0.000000 8.051940\nCu Sn Pd\n4 4 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.248977 0.500000 Cu\n0.500000 0.751023 0.500000 Cu\n0.000000 0.249662 0.751780 Sn\n0.000000 0.750338 0.248220 Sn\n0.000000 0.249662 0.248220 Sn\n0.000000 0.750338 0.751780 Sn\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.746477 Pd\n0.500000 0.000000 0.253523 Pd\n0.500000 0.245319 0.000000 Pd\n0.500000 0.754681 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.729792 Pd\n0.500000 0.500000 0.270208 Pd\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cu-Pd-Sn",
"density": 10.338512944722154,
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"volume": 253.83625152486582,
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"formula_full": "Cu4 Sn4 Pd8",
"formula_reduced": "CuSnPd2",
"formula_anonymous": "ABC2",
"energy": -79.35005816,
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"updated_at": "2021-11-28T01:35:37.967000Z",
"spacegroup": 47
},
{
"id": "mp-1216926",
"created_at": "2022-09-04T14:46:07.268825Z",
"structure_string": "Tm6 Ga17 Pt5\n1.0\n4.239936 0.000000 0.000000\n-2.119968 -6.101361 4.917781\n-2.119968 -6.118415 -14.776399\nTm Ga Pt\n6 17 5\ndirect\n0.496895 0.246929 0.746862 Tm\n0.503105 0.753071 0.253138 Tm\n0.806385 0.707962 0.904809 Tm\n0.820274 0.231444 0.409104 Tm\n0.179726 0.768556 0.590896 Tm\n0.193615 0.292038 0.095191 Tm\n0.638258 0.316539 0.959978 Ga\n0.631459 0.806383 0.456535 Ga\n0.368541 0.193617 0.543465 Ga\n0.361742 0.683461 0.040022 Ga\n0.631805 0.588370 0.675239 Ga\n0.637018 0.097144 0.176892 Ga\n0.362982 0.902856 0.823108 Ga\n0.368195 0.411630 0.324761 Ga\n0.833451 0.063072 0.603830 Ga\n0.845769 0.583284 0.108253 Ga\n0.154231 0.416716 0.891747 Ga\n0.166549 0.936928 0.396170 Ga\n0.838435 0.942099 0.734771 Ga\n0.839449 0.446585 0.232313 Ga\n0.160551 0.553415 0.767687 Ga\n0.161565 0.057901 0.265229 Ga\n0.500000 0.000000 0.000000 Ga\n0.998421 0.393129 0.603714 Pt\n0.001789 0.906570 0.097008 Pt\n0.998211 0.093430 0.902992 Pt\n0.001579 0.606871 0.396286 Pt\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 28,
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"elements": [
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"Ga",
"Pt"
],
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"density": 10.338852768109817,
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"volume": 509.83182348163746,
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"formula_full": "Tm6 Ga17 Pt5",
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"energy": -128.07833791,
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"spacegroup": 12
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{
"id": "mp-752870",
"created_at": "2022-09-04T14:48:29.243396Z",
"structure_string": "Zr2 U8 O20\n1.0\n-3.804486 0.000000 0.000000\n-0.002508 -6.567375 0.000000\n1.896829 1.060115 15.470107\nZr U O\n2 8 20\ndirect\n0.792783 0.602589 0.601376 Zr\n0.998644 0.996405 0.999624 Zr\n0.396183 0.801090 0.800006 U\n0.898385 0.300483 0.799813 U\n0.702507 0.899799 0.401616 U\n0.101370 0.699691 0.198781 U\n0.301048 0.101715 0.600568 U\n0.202445 0.402104 0.402702 U\n0.601576 0.198224 0.198207 U\n0.499105 0.497448 0.999082 U\n0.924796 0.972611 0.853186 O\n0.474961 0.831135 0.951648 O\n0.321411 0.769423 0.648883 O\n0.973639 0.315723 0.951399 O\n0.776079 0.919417 0.553707 O\n0.867430 0.626979 0.746000 O\n0.420285 0.476986 0.849821 O\n0.730901 0.576862 0.455669 O\n0.374193 0.125355 0.749973 O\n0.178322 0.725238 0.350878 O\n0.629222 0.874528 0.249816 O\n0.279884 0.435144 0.553599 O\n0.826549 0.283227 0.647866 O\n0.125961 0.373515 0.249237 O\n0.022383 0.681037 0.046052 O\n0.226178 0.076042 0.452552 O\n0.575674 0.523417 0.147793 O\n0.676734 0.226797 0.351769 O\n0.074847 0.023073 0.144946 O\n0.525267 0.164914 0.047213 O\n",
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{
"id": "mp-1208926",
"created_at": "2022-09-04T14:40:13.327483Z",
"structure_string": "Sm4 Ga18 Ir6\n1.0\n3.819382 -6.601147 0.000000\n3.819382 6.601147 0.000000\n0.000000 0.000000 9.585695\nSm Ga Ir\n4 18 6\ndirect\n0.997028 0.667928 0.250000 Sm\n0.002972 0.332072 0.750000 Sm\n0.667928 0.997028 0.250000 Sm\n0.332072 0.002972 0.750000 Sm\n0.127738 0.127737 0.250000 Ga\n0.872263 0.872262 0.750000 Ga\n0.000643 0.333853 0.078443 Ga\n0.999357 0.666147 0.921557 Ga\n0.999357 0.666147 0.578443 Ga\n0.333853 0.000643 0.421557 Ga\n0.000643 0.333853 0.421557 Ga\n0.666147 0.999357 0.578443 Ga\n0.666147 0.999357 0.921557 Ga\n0.333853 0.000643 0.078443 Ga\n0.333775 0.333775 0.561099 Ga\n0.666225 0.666225 0.438901 Ga\n0.666225 0.666225 0.061099 Ga\n0.333775 0.333775 0.938901 Ga\n0.338137 0.544364 0.250000 Ga\n0.661863 0.455636 0.750000 Ga\n0.544364 0.338137 0.250000 Ga\n0.455636 0.661863 0.750000 Ga\n0.671031 0.328969 0.000000 Ir\n0.328969 0.671031 0.000000 Ir\n0.328969 0.671031 0.500000 Ir\n0.671031 0.328969 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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"volume": 483.3548750370455,
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"formula_full": "Sm4 Ga18 Ir6",
"formula_reduced": "Sm2(Ga3Ir)3",
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{
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"structure_string": "Cu1 Sn1 Pd2\n1.0\n0.000000 3.165651 3.165651\n3.165651 0.000000 3.165651\n3.165651 3.165651 0.000000\nCu Sn Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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"volume": 63.44816957938277,
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"formula_full": "Cu1 Sn1 Pd2",
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{
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"structure_string": "La3 Sn3 Pt3\n1.0\n3.866246 -6.696535 0.000000\n3.866246 6.696535 0.000000\n0.000000 0.000000 4.211861\nLa Sn Pt\n3 3 3\ndirect\n0.413260 0.413260 0.000000 La\n0.586740 0.000000 0.000000 La\n0.000000 0.586740 0.000000 La\n0.000000 0.249031 0.500000 Sn\n0.750969 0.750969 0.500000 Sn\n0.249031 0.000000 0.500000 Sn\n0.333333 0.666667 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.666667 0.333333 0.500000 Pt\n",
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{
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"formula_reduced": "ReAs3",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.042000Z",
"spacegroup": 225
},
{
"id": "mp-924128",
"created_at": "2022-09-04T14:42:44.573189Z",
"structure_string": "Hf1 Ni1 Sn1\n1.0\n0.000000 3.057265 3.057265\n3.057265 0.000000 3.057265\n3.057265 3.057265 0.000000\nHf Ni Sn\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.250000 0.250000 0.250000 Ni\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 3,
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"elements": [
"Hf",
"Ni",
"Sn"
],
"chemical_system": "Hf-Ni-Sn",
"density": 10.340458179693195,
"density_atomic": 0.05249186529100475,
"volume": 57.15171262001417,
"volume_molar": 11.472521935759792,
"formula_full": "Hf1 Ni1 Sn1",
"formula_reduced": "HfNiSn",
"formula_anonymous": "ABC",
"energy": -21.63908276,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:35:57.578000Z",
"spacegroup": 216
}
]
}