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{
"id": "mp-752658",
"created_at": "2022-09-04T14:42:44.631668Z",
"structure_string": "Y2 Se1 O2\n1.0\n1.928942 -3.341026 0.000000\n1.928942 3.341026 0.000000\n0.000000 0.000000 6.855639\nY Se O\n2 1 2\ndirect\n0.333333 0.666667 0.290682 Y\n0.666667 0.333333 0.709318 Y\n0.000000 0.000000 0.000000 Se\n0.333333 0.666667 0.626004 O\n0.666667 0.333333 0.373996 O\n",
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{
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{
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},
{
"id": "mp-1215038",
"created_at": "2022-09-04T14:42:44.782908Z",
"structure_string": "Ba3 Ti1 F12\n1.0\n-0.266233 -0.461128 -6.821601\n-4.696841 -8.135168 -0.390400\n-3.320840 7.340733 0.195200\nBa Ti F\n3 1 12\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ti\n0.852276 0.331215 0.632502 F\n0.147724 0.668785 0.367498 F\n0.817623 0.972699 0.182479 F\n0.147724 0.301287 0.632502 F\n0.182377 0.027301 0.817521 F\n0.852276 0.698713 0.367498 F\n0.175555 0.777342 0.819757 F\n0.182377 0.209779 0.182479 F\n0.824445 0.222658 0.180243 F\n0.817623 0.790221 0.817521 F\n0.824445 0.042415 0.819757 F\n0.175555 0.957585 0.180243 F\n",
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"formula_full": "Ba3 Ti1 F12",
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{
"id": "mp-1095005",
"created_at": "2022-09-04T14:42:44.825973Z",
"structure_string": "Ca4 Mg2\n1.0\n1.888792 6.360567 0.000000\n-1.888792 6.360567 0.000000\n0.000000 3.539892 8.758178\nCa Mg\n4 2\ndirect\n0.164716 0.164716 0.891045 Ca\n0.480684 0.480684 0.710679 Ca\n0.519316 0.519316 0.289321 Ca\n0.835284 0.835284 0.108955 Ca\n0.814656 0.814656 0.566997 Mg\n0.185344 0.185344 0.433003 Mg\n",
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"density": 1.6485781621615796,
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"updated_at": "2021-11-28T01:35:57.763000Z",
"spacegroup": 12
},
{
"id": "mp-1030190",
"created_at": "2022-09-04T14:42:44.832275Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.672858 -2.897475 0.000000\n1.672858 2.897475 0.000000\n0.000000 0.000000 38.103893\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.331915 Te\n0.333333 0.666667 0.231734 Te\n0.333333 0.666667 0.093858 Mo\n0.333333 0.666667 0.469684 Mo\n0.666667 0.333333 0.281837 W\n0.666667 0.333333 0.657536 W\n0.333333 0.666667 0.701518 Se\n0.666667 0.333333 0.050129 Se\n0.666667 0.333333 0.137635 Se\n0.333333 0.666667 0.613545 Se\n0.666667 0.333333 0.429877 S\n0.666667 0.333333 0.509479 S\n",
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"elements": [
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"density": 5.3708218474480525,
"density_atomic": 0.032486515118956845,
"volume": 369.38403383863243,
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"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
"energy": -85.08376174,
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"spacegroup": 156
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{
"id": "mp-582723",
"created_at": "2022-09-04T14:42:44.585912Z",
"structure_string": "Cs24 Al8 As16\n1.0\n8.989569 0.000000 0.000000\n0.000000 11.643371 0.000000\n0.000000 3.442577 19.458336\nCs Al As\n24 8 16\ndirect\n0.572516 0.624340 0.610569 Cs\n0.974700 0.849247 0.467931 Cs\n0.556226 0.081887 0.257246 Cs\n0.589235 0.260407 0.577935 Cs\n0.056226 0.918113 0.242754 Cs\n0.383835 0.706826 0.161028 Cs\n0.410765 0.739593 0.422065 Cs\n0.254844 0.360889 0.710755 Cs\n0.754844 0.639111 0.789245 Cs\n0.745156 0.639111 0.289245 Cs\n0.525300 0.849247 0.967931 Cs\n0.116165 0.706826 0.661028 Cs\n0.943774 0.081887 0.757246 Cs\n0.616165 0.293174 0.838972 Cs\n0.883835 0.293174 0.338972 Cs\n0.089235 0.739593 0.922065 Cs\n0.427484 0.375660 0.389431 Cs\n0.072516 0.375660 0.889431 Cs\n0.927484 0.624340 0.110569 Cs\n0.910765 0.260407 0.077935 Cs\n0.245156 0.360889 0.210755 Cs\n0.025300 0.150753 0.532069 Cs\n0.443774 0.918113 0.742754 Cs\n0.474700 0.150753 0.032069 Cs\n0.613095 0.955786 0.554327 Al\n0.386905 0.044214 0.445673 Al\n0.945797 0.462835 0.572729 Al\n0.054203 0.537165 0.427271 Al\n0.886905 0.955786 0.054327 Al\n0.445797 0.537165 0.927271 Al\n0.554203 0.462835 0.072729 Al\n0.113095 0.044214 0.945673 Al\n0.840077 0.056837 0.936137 As\n0.207782 0.104015 0.358929 As\n0.707782 0.895985 0.141071 As\n0.293148 0.491819 0.032551 As\n0.357654 0.598350 0.812587 As\n0.659923 0.056837 0.436137 As\n0.793148 0.508181 0.467449 As\n0.642346 0.401650 0.187413 As\n0.159923 0.943163 0.063863 As\n0.292218 0.104015 0.858929 As\n0.340077 0.943163 0.563863 As\n0.857654 0.401650 0.687413 As\n0.142346 0.598350 0.312587 As\n0.792218 0.895985 0.641071 As\n0.706852 0.508181 0.967449 As\n0.206852 0.491819 0.532551 As\n",
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{
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"structure_string": "Cu6 Pd4\n1.0\n2.980483 0.000000 0.000000\n0.000000 2.980483 0.000000\n0.000000 0.000000 14.920530\nCu Pd\n6 4\ndirect\n0.500000 0.500000 0.089743 Cu\n0.500000 0.500000 0.298360 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.701640 Cu\n0.500000 0.500000 0.910257 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.193804 Pd\n0.000000 0.000000 0.399297 Pd\n0.000000 0.000000 0.600703 Pd\n0.000000 0.000000 0.806196 Pd\n",
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{
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"created_at": "2022-09-04T14:42:44.602452Z",
"structure_string": "Co1 Br2\n1.0\n1.868943 -3.237104 0.000000\n1.868943 3.237104 0.000000\n0.000000 0.000000 6.906605\nCo Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.206909 Br\n0.666667 0.333333 0.793091 Br\n",
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{
"id": "mp-865047",
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"structure_string": "Mg4 Al2 B4 Ir10\n1.0\n9.483075 0.000000 0.000000\n0.000000 9.483075 0.000000\n0.000000 0.000000 2.927266\nMg Al B Ir\n4 2 4 10\ndirect\n0.176319 0.676319 0.000000 Mg\n0.323681 0.176319 0.000000 Mg\n0.676319 0.823681 0.000000 Mg\n0.823681 0.323681 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.125425 0.374575 0.000000 B\n0.374575 0.874575 0.000000 B\n0.625425 0.125425 0.000000 B\n0.874575 0.625425 0.000000 B\n0.000000 0.500000 0.500000 Ir\n0.071273 0.213617 0.500000 Ir\n0.213617 0.928727 0.500000 Ir\n0.286383 0.428727 0.500000 Ir\n0.428727 0.713617 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.571273 0.286383 0.500000 Ir\n0.713617 0.571273 0.500000 Ir\n0.786383 0.071273 0.500000 Ir\n0.928727 0.786383 0.500000 Ir\n",
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"formula_full": "Mg4 Al2 B4 Ir10",
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{
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"structure_string": "Bi1 N1\n1.0\n3.179564 0.000000 0.000000\n0.000000 3.179564 0.000000\n0.000000 0.000000 3.179564\nBi N\n1 1\ndirect\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 N\n",
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{
"id": "mp-32742",
"created_at": "2022-09-04T14:42:44.335267Z",
"structure_string": "U16 N25\n1.0\n5.328164 -7.544750 0.000000\n5.328164 7.544750 0.000000\n-5.355300 0.000000 7.525513\nU N\n16 25\ndirect\n0.227334 0.749068 0.978632 U\n0.249755 0.021943 0.769102 U\n0.020834 0.020834 0.020834 U\n0.478207 0.731227 0.751757 U\n0.751757 0.478207 0.731227 U\n0.978632 0.227334 0.749068 U\n0.273582 0.250927 0.506254 U\n0.499098 0.995536 0.500385 U\n0.731227 0.751757 0.478207 U\n0.021943 0.769102 0.249755 U\n0.250927 0.506254 0.273582 U\n0.506254 0.273582 0.250927 U\n0.995536 0.500385 0.499098 U\n0.749068 0.978632 0.227334 U\n0.769102 0.249755 0.021943 U\n0.500385 0.499098 0.995536 U\n0.975482 0.739732 0.977200 N\n0.236462 0.265742 0.759541 N\n0.999448 0.472321 0.735176 N\n0.531612 0.505049 0.761258 N\n0.522866 0.264536 0.994109 N\n0.731494 0.232697 0.762760 N\n0.977200 0.975482 0.739732 N\n0.739732 0.977200 0.975482 N\n0.759541 0.236462 0.265742 N\n0.735176 0.999448 0.472321 N\n0.512876 0.230702 0.480137 N\n0.230702 0.480137 0.512876 N\n0.761258 0.531612 0.505049 N\n0.505049 0.761258 0.531612 N\n0.264536 0.994109 0.522866 N\n0.232697 0.762760 0.731494 N\n0.015067 0.019718 0.268985 N\n0.268985 0.015067 0.019718 N\n0.265742 0.759541 0.236462 N\n0.472321 0.735176 0.999448 N\n0.480137 0.512876 0.230702 N\n0.267388 0.267388 0.267388 N\n0.994109 0.522866 0.264536 N\n0.762760 0.731494 0.232697 N\n0.019718 0.268985 0.015067 N\n",
"nsites": 41,
"nelements": 2,
"elements": [
"U",
"N"
],
"chemical_system": "N-U",
"density": 11.413289736354198,
"density_atomic": 0.06776341946079162,
"volume": 605.0462082085878,
"volume_molar": 8.887008371064349,
"formula_full": "U16 N25",
"formula_reduced": "U16N25",
"formula_anonymous": "A16B25",
"energy": -455.59057611,
"energy_per_atom": -11.11196527097561,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.56557611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9986615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.187000Z",
"spacegroup": 146
}
]
}