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{
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{
"id": "mp-11667",
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"structure_string": "Nd2 Zn6 Ge3\n1.0\n3.841560 -6.653777 0.000000\n3.841560 6.653777 0.000000\n0.000000 0.000000 4.111107\nNd Zn Ge\n2 6 3\ndirect\n0.666667 0.333333 0.000000 Nd\n0.333333 0.666667 0.000000 Nd\n0.712501 0.000000 0.500000 Zn\n0.000000 0.712501 0.500000 Zn\n0.189679 0.000000 0.000000 Zn\n0.810321 0.810321 0.000000 Zn\n0.287499 0.287499 0.500000 Zn\n0.000000 0.189679 0.000000 Zn\n0.383082 0.000000 0.500000 Ge\n0.616918 0.616918 0.500000 Ge\n0.000000 0.383082 0.500000 Ge\n",
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{
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"structure_string": "Sm1 Zn1 Ag2\n1.0\n0.000000 3.481297 3.481297\n3.481297 0.000000 3.481297\n3.481297 3.481297 0.000000\nSm Zn Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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{
"id": "mp-1212499",
"created_at": "2022-09-04T14:45:35.486206Z",
"structure_string": "Hf30 Ir18\n1.0\n3.959728 -6.858450 0.000000\n3.959728 6.858450 0.000000\n0.000000 0.000000 17.035132\nHf Ir\n30 18\ndirect\n0.237361 0.007125 0.340238 Hf\n0.992875 0.230237 0.673572 Hf\n0.762639 0.992875 0.840238 Hf\n0.007125 0.237361 0.993095 Hf\n0.769763 0.762639 0.006905 Hf\n0.007125 0.769763 0.173572 Hf\n0.230237 0.992875 0.659762 Hf\n0.992875 0.762639 0.493095 Hf\n0.230237 0.237361 0.506905 Hf\n0.769763 0.007125 0.159762 Hf\n0.762639 0.769763 0.326428 Hf\n0.237361 0.230237 0.826428 Hf\n0.653766 0.307533 0.250000 Hf\n0.692467 0.346234 0.583333 Hf\n0.346234 0.692467 0.750000 Hf\n0.307533 0.653766 0.083333 Hf\n0.653766 0.346234 0.916667 Hf\n0.346234 0.653766 0.416667 Hf\n0.374886 0.749771 0.250000 Hf\n0.250229 0.625114 0.583333 Hf\n0.625114 0.250229 0.750000 Hf\n0.749771 0.374886 0.083333 Hf\n0.374886 0.625114 0.916667 Hf\n0.625114 0.374886 0.416667 Hf\n0.245376 0.000000 0.000000 Hf\n0.000000 0.245376 0.333333 Hf\n0.754624 0.000000 0.500000 Hf\n0.754624 0.754624 0.666667 Hf\n0.000000 0.754624 0.833333 Hf\n0.245376 0.245376 0.166667 Hf\n0.413583 0.020804 0.143725 Ir\n0.979196 0.392779 0.477059 Ir\n0.586417 0.979196 0.643725 Ir\n0.020804 0.413583 0.189608 Ir\n0.607221 0.586417 0.810392 Ir\n0.020804 0.607221 0.977059 Ir\n0.392779 0.979196 0.856275 Ir\n0.979196 0.586417 0.689608 Ir\n0.392779 0.413583 0.310392 Ir\n0.607221 0.020804 0.356275 Ir\n0.586417 0.607221 0.522941 Ir\n0.413583 0.392779 0.022941 Ir\n0.615075 0.000000 0.000000 Ir\n0.000000 0.615075 0.333333 Ir\n0.384925 0.000000 0.500000 Ir\n0.384925 0.384925 0.666667 Ir\n0.000000 0.384925 0.833333 Ir\n0.615075 0.615075 0.166667 Ir\n",
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"elements": [
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"density": 15.819223864549288,
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"volume": 925.2664824149886,
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"formula_full": "Hf30 Ir18",
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},
{
"id": "mp-1187999",
"created_at": "2022-09-04T14:45:35.490911Z",
"structure_string": "Yb6 Lu2\n1.0\n3.724874 -6.451672 0.000000\n3.724874 6.451672 0.000000\n0.000000 0.000000 6.071343\nYb Lu\n6 2\ndirect\n0.828775 0.171225 0.750000 Yb\n0.342450 0.171225 0.750000 Yb\n0.828775 0.657550 0.750000 Yb\n0.171225 0.828775 0.250000 Yb\n0.657550 0.828775 0.250000 Yb\n0.171225 0.342450 0.250000 Yb\n0.666667 0.333333 0.250000 Lu\n0.333333 0.666667 0.750000 Lu\n",
"nsites": 8,
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"density": 7.899404848586652,
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"formula_full": "Yb6 Lu2",
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"spacegroup": 194
},
{
"id": "mp-621659",
"created_at": "2022-09-04T14:45:27.813216Z",
"structure_string": "La4 Ge10 Ir6\n1.0\n-3.081730 5.163506 6.079630\n3.081730 -5.163506 6.079630\n3.081730 5.163506 -6.079630\nLa Ge Ir\n4 10 6\ndirect\n0.099327 0.868227 0.231099 La\n0.637128 0.368227 0.268901 La\n0.900673 0.131773 0.768901 La\n0.362872 0.631773 0.731099 La\n0.272918 0.022918 0.750000 Ge\n0.272918 0.522918 0.250000 Ge\n0.000000 0.250000 0.250000 Ge\n0.241238 0.398489 0.842749 Ge\n0.758762 0.601511 0.157251 Ge\n0.727082 0.477082 0.750000 Ge\n0.555740 0.898489 0.657251 Ge\n0.727082 0.977082 0.250000 Ge\n0.444260 0.101511 0.342749 Ge\n0.000000 0.750000 0.750000 Ge\n0.030074 0.640258 0.389816 Ir\n0.749558 0.859742 0.889816 Ir\n0.969926 0.359742 0.610184 Ir\n0.250442 0.140258 0.110184 Ir\n0.500000 0.750000 0.250000 Ir\n0.500000 0.250000 0.750000 Ir\n",
"nsites": 20,
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"density": 10.45031573450731,
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"formula_full": "La4 Ge10 Ir6",
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"spacegroup": 72
},
{
"id": "mp-1017478",
"created_at": "2022-09-04T14:45:27.803200Z",
"structure_string": "La2 Mg12 Cd2\n1.0\n5.167138 0.000000 0.000000\n0.000000 6.744458 0.000000\n0.000000 0.000000 11.673125\nLa Mg Cd\n2 12 2\ndirect\n0.000000 0.500000 0.330970 La\n0.000000 0.000000 0.830970 La\n0.000000 0.254914 0.080562 Mg\n0.000000 0.745086 0.080562 Mg\n0.000000 0.500000 0.837261 Mg\n0.500000 0.262274 0.921809 Mg\n0.500000 0.737726 0.921809 Mg\n0.500000 0.500000 0.667107 Mg\n0.000000 0.754914 0.580562 Mg\n0.000000 0.245086 0.580562 Mg\n0.000000 0.000000 0.337261 Mg\n0.500000 0.762274 0.421809 Mg\n0.500000 0.237726 0.421809 Mg\n0.500000 0.000000 0.167107 Mg\n0.500000 0.500000 0.159921 Cd\n0.500000 0.000000 0.659921 Cd\n",
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"elements": [
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"formula_full": "La2 Mg12 Cd2",
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{
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"created_at": "2022-09-04T14:45:27.791731Z",
"structure_string": "Sn1 Mo12 Pb1 S16\n1.0\n6.563955 0.000000 0.000000\n0.087225 6.569084 0.000000\n0.192451 0.164135 13.210043\nSn Mo Pb S\n1 12 1 16\ndirect\n0.000000 0.000000 0.500000 Sn\n0.225991 0.414320 0.780468 Mo\n0.226713 0.415191 0.281370 Mo\n0.561700 0.226764 0.707480 Mo\n0.562907 0.227432 0.208218 Mo\n0.413555 0.561845 0.611547 Mo\n0.413745 0.562429 0.111955 Mo\n0.773287 0.584809 0.718630 Mo\n0.774009 0.585680 0.219532 Mo\n0.437093 0.772568 0.791782 Mo\n0.438300 0.773236 0.292520 Mo\n0.586255 0.437571 0.888045 Mo\n0.586445 0.438155 0.388453 Mo\n0.000000 0.000000 0.000000 Pb\n0.740256 0.381680 0.563165 S\n0.739621 0.384208 0.063592 S\n0.126481 0.742257 0.690163 S\n0.127051 0.741085 0.191565 S\n0.383386 0.127393 0.870480 S\n0.381171 0.127836 0.371391 S\n0.260379 0.615792 0.936408 S\n0.259744 0.618320 0.436835 S\n0.872949 0.258915 0.808435 S\n0.873519 0.257743 0.309837 S\n0.618829 0.872164 0.628609 S\n0.616614 0.872607 0.129520 S\n0.241369 0.243048 0.620873 S\n0.243205 0.244585 0.122227 S\n0.756795 0.755415 0.877773 S\n0.758631 0.756952 0.379127 S\n",
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{
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{
"id": "mp-1217770",
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{
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{
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"created_at": "2022-09-04T14:45:35.491931Z",
"structure_string": "Mg30 Nb1 Al1 O32\n1.0\n8.580637 0.000000 0.000000\n0.000000 8.580637 0.000000\n0.000000 0.000000 8.583799\nMg Nb Al O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249351 0.249351 0.000000 Mg\n0.249351 0.750649 0.000000 Mg\n0.750649 0.249351 0.000000 Mg\n0.750649 0.750649 0.000000 Mg\n0.250495 0.250495 0.500000 Mg\n0.250495 0.749505 0.500000 Mg\n0.749505 0.250495 0.500000 Mg\n0.749505 0.749505 0.500000 Mg\n0.000000 0.250865 0.251006 Mg\n0.000000 0.749135 0.251006 Mg\n0.500000 0.248861 0.252319 Mg\n0.500000 0.751139 0.252319 Mg\n0.000000 0.250865 0.748994 Mg\n0.000000 0.749135 0.748994 Mg\n0.500000 0.248861 0.747681 Mg\n0.500000 0.751139 0.747681 Mg\n0.250865 0.000000 0.251006 Mg\n0.248861 0.500000 0.252319 Mg\n0.749135 0.000000 0.251006 Mg\n0.751139 0.500000 0.252319 Mg\n0.250865 0.000000 0.748994 Mg\n0.248861 0.500000 0.747681 Mg\n0.749135 0.000000 0.748994 Mg\n0.751139 0.500000 0.747681 Mg\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.235206 O\n0.000000 0.500000 0.249531 O\n0.500000 0.000000 0.249531 O\n0.500000 0.500000 0.262152 O\n0.000000 0.000000 0.764794 O\n0.000000 0.500000 0.750469 O\n0.500000 0.000000 0.750469 O\n0.500000 0.500000 0.737848 O\n0.249829 0.249829 0.249468 O\n0.249829 0.750171 0.249468 O\n0.750171 0.249829 0.249468 O\n0.750171 0.750171 0.249468 O\n0.249829 0.249829 0.750532 O\n0.249829 0.750171 0.750532 O\n0.750171 0.249829 0.750532 O\n0.750171 0.750171 0.750532 O\n0.000000 0.233319 0.000000 O\n0.000000 0.766681 0.000000 O\n0.500000 0.235841 0.000000 O\n0.500000 0.764159 0.000000 O\n0.000000 0.247643 0.500000 O\n0.000000 0.752357 0.500000 O\n0.500000 0.247982 0.500000 O\n0.500000 0.752018 0.500000 O\n0.233319 0.000000 0.000000 O\n0.235841 0.500000 0.000000 O\n0.766681 0.000000 0.000000 O\n0.764159 0.500000 0.000000 O\n0.247643 0.000000 0.500000 O\n0.247982 0.500000 0.500000 O\n0.752357 0.000000 0.500000 O\n0.752018 0.500000 0.500000 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Al-Mg-Nb-O",
"density": 3.5759760109967185,
"density_atomic": 0.10126546819435098,
"volume": 632.0022130068046,
"volume_molar": 5.9468848239976255,
"formula_full": "Mg30 Nb1 Al1 O32",
"formula_reduced": "Mg30NbAlO32",
"formula_anonymous": "ABC30D32",
"energy": -408.67807628,
"energy_per_atom": -6.385594941875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.69407628,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.1011827,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.873000Z",
"spacegroup": 123
},
{
"id": "mp-1069697",
"created_at": "2022-09-04T14:45:35.519013Z",
"structure_string": "V1 Au4\n1.0\n-3.262594 3.262594 2.031688\n3.262594 -3.262594 2.031688\n3.262594 3.262594 -2.031688\nV Au\n1 4\ndirect\n0.000000 0.000000 0.000000 V\n0.396567 0.205059 0.601625 Au\n0.603433 0.794941 0.398375 Au\n0.794941 0.396567 0.191508 Au\n0.205059 0.603433 0.808492 Au\n",
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"nelements": 2,
"elements": [
"V",
"Au"
],
"chemical_system": "Au-V",
"density": 16.10157918508274,
"density_atomic": 0.05779987925646253,
"volume": 86.50537102014718,
"volume_molar": 10.418950415587023,
"formula_full": "V1 Au4",
"formula_reduced": "VAu4",
"formula_anonymous": "AB4",
"energy": -22.1449948,
"energy_per_atom": -4.4289989599999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.1449948,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9142103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.171000Z",
"spacegroup": 87
}
]
}