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{
"id": "mp-752603",
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{
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{
"id": "mp-1211136",
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"structure_string": "Lu8 Mo12 O48\n1.0\n9.955371 0.000000 0.000000\n0.000000 10.049849 0.000000\n0.000000 0.000000 13.818641\nLu Mo O\n8 12 48\ndirect\n0.250967 0.466600 0.119128 Lu\n0.749033 0.533400 0.880872 Lu\n0.249033 0.966600 0.380872 Lu\n0.250967 0.033400 0.880872 Lu\n0.750967 0.033400 0.619128 Lu\n0.749033 0.966600 0.119128 Lu\n0.249033 0.533400 0.619128 Lu\n0.750967 0.466600 0.380872 Lu\n0.525785 0.250000 0.000000 Mo\n0.474215 0.750000 0.000000 Mo\n0.974215 0.750000 0.500000 Mo\n0.025785 0.250000 0.500000 Mo\n0.104660 0.117703 0.144092 Mo\n0.895340 0.882297 0.855908 Mo\n0.395340 0.617703 0.355908 Mo\n0.104660 0.382297 0.855908 Mo\n0.604660 0.382297 0.644092 Mo\n0.895340 0.617703 0.144092 Mo\n0.395340 0.882297 0.644092 Mo\n0.604660 0.117703 0.355908 Mo\n0.176113 0.073967 0.029164 O\n0.823887 0.926033 0.970836 O\n0.323887 0.573967 0.470836 O\n0.176113 0.426033 0.970836 O\n0.676113 0.426033 0.529164 O\n0.823887 0.573967 0.029164 O\n0.323887 0.926033 0.529164 O\n0.676113 0.073967 0.470836 O\n0.177816 0.013230 0.235507 O\n0.822184 0.986770 0.764493 O\n0.322184 0.513230 0.264493 O\n0.177816 0.486770 0.764493 O\n0.677816 0.486770 0.735507 O\n0.822184 0.513230 0.235507 O\n0.322184 0.986770 0.735507 O\n0.677816 0.013230 0.264493 O\n0.129628 0.131710 0.437943 O\n0.870372 0.868290 0.562057 O\n0.370372 0.631710 0.062057 O\n0.129628 0.368290 0.562057 O\n0.629628 0.368290 0.937943 O\n0.870372 0.631710 0.437943 O\n0.370372 0.868290 0.937943 O\n0.629628 0.131710 0.062057 O\n0.138525 0.290113 0.168653 O\n0.861475 0.709887 0.831347 O\n0.361475 0.790113 0.331347 O\n0.138525 0.209887 0.831347 O\n0.638525 0.209887 0.668653 O\n0.861475 0.790113 0.168653 O\n0.361475 0.709887 0.668653 O\n0.638525 0.290113 0.331347 O\n0.422682 0.333897 0.087705 O\n0.577318 0.666103 0.912295 O\n0.077318 0.833897 0.412295 O\n0.422682 0.166103 0.912295 O\n0.922682 0.166103 0.587705 O\n0.577318 0.833897 0.087705 O\n0.077318 0.666103 0.587705 O\n0.922682 0.333897 0.412295 O\n0.425914 0.092941 0.358110 O\n0.574086 0.907059 0.641890 O\n0.074086 0.592941 0.141890 O\n0.425914 0.407059 0.641890 O\n0.925914 0.407059 0.858110 O\n0.574086 0.592941 0.358110 O\n0.074086 0.907059 0.858110 O\n0.925914 0.092941 0.141890 O\n",
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"formula_full": "Lu8 Mo12 O48",
"formula_reduced": "Lu2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -587.59880116,
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{
"id": "mp-4537",
"created_at": "2022-09-04T14:43:48.955855Z",
"structure_string": "Ce1 Si2 Ni2\n1.0\n-2.016113 2.016113 4.776303\n2.016113 -2.016113 4.776303\n2.016113 2.016113 -4.776303\nCe Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.627417 0.627417 0.000000 Si\n0.372583 0.372583 0.000000 Si\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
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"volume": 77.65717738649704,
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"formula_full": "Ce1 Si2 Ni2",
"formula_reduced": "Ce(SiNi)2",
"formula_anonymous": "AB2C2",
"energy": -32.24225911,
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"updated_at": "2021-11-28T01:36:17.808000Z",
"spacegroup": 139
},
{
"id": "mp-754915",
"created_at": "2022-09-04T14:43:49.181491Z",
"structure_string": "Na2 Fe2 O6\n1.0\n2.540997 -4.401112 0.000014\n5.081823 -0.000098 -0.000004\n2.540878 1.466952 5.263614\nNa Fe O\n2 2 6\ndirect\n0.639198 0.721605 0.917590 Na\n0.360788 0.278419 0.082389 Na\n0.836348 0.327290 0.509074 Fe\n0.163650 0.672712 0.490918 Fe\n0.439252 0.739000 0.298499 O\n0.178254 0.859245 0.701512 O\n0.962503 0.476745 0.701507 O\n0.037503 0.523244 0.298503 O\n0.821749 0.140745 0.298497 O\n0.560752 0.260994 0.701512 O\n",
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"volume": 117.72311852213568,
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"formula_full": "Na2 Fe2 O6",
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},
{
"id": "mp-1093790",
"created_at": "2022-09-04T14:43:49.439912Z",
"structure_string": "Ga2 Tc1 Pd1\n1.0\n-4.843444 5.196242 7.319382\n4.843444 -5.196242 7.319382\n4.843444 5.196242 -7.319382\nGa Tc Pd\n2 1 1\ndirect\n0.000000 0.250566 0.250566 Ga\n0.000000 0.749434 0.749434 Ga\n0.000000 0.000000 0.000000 Tc\n0.000000 0.500000 0.500000 Pd\n",
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"volume": 736.8482504124337,
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"formula_full": "Ga2 Tc1 Pd1",
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{
"id": "mp-1225070",
"created_at": "2022-09-04T14:43:49.599959Z",
"structure_string": "Er2 Cu1 Si3\n1.0\n-1.967355 2.030955 6.930366\n1.967355 -2.030955 6.930366\n1.967355 2.030955 -6.930366\nEr Cu Si\n2 1 3\ndirect\n0.752665 0.252665 0.500000 Er\n0.997704 0.997704 0.000000 Er\n0.164050 0.664050 0.500000 Cu\n0.587926 0.587926 0.000000 Si\n0.327032 0.827032 0.500000 Si\n0.420622 0.420622 0.000000 Si\n",
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"formula_full": "Er2 Cu1 Si3",
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{
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{
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"structure_string": "C8 Se8 N8\n1.0\n5.083124 0.000000 0.000000\n0.000000 6.535700 0.000000\n0.000000 0.000000 15.702506\nC Se N\n8 8 8\ndirect\n0.149041 0.962888 0.019036 C\n0.350959 0.037112 0.519036 C\n0.850959 0.462888 0.480964 C\n0.117625 0.791637 0.721334 C\n0.649041 0.537112 0.980964 C\n0.382375 0.208363 0.221334 C\n0.882375 0.291637 0.778666 C\n0.617625 0.708363 0.278666 C\n0.138473 0.335538 0.150291 Se\n0.424520 0.478526 0.891335 Se\n0.861527 0.835538 0.349709 Se\n0.361527 0.664462 0.650291 Se\n0.075480 0.521474 0.391335 Se\n0.924520 0.021474 0.108665 Se\n0.638473 0.164462 0.849709 Se\n0.575480 0.978526 0.608665 Se\n0.287615 0.921635 0.961721 N\n0.544299 0.139423 0.266034 N\n0.955701 0.860577 0.766034 N\n0.455701 0.639423 0.233966 N\n0.712385 0.421635 0.538279 N\n0.787615 0.578365 0.038279 N\n0.044299 0.360577 0.733966 N\n0.212385 0.078365 0.461721 N\n",
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"spacegroup": 19
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{
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"structure_string": "Ho2 Zr2 F14\n1.0\n0.000000 -5.700595 0.000000\n-5.961916 0.000000 1.352384\n-0.077846 0.000000 -8.282684\nHo Zr F\n2 2 14\ndirect\n0.699485 0.653864 0.683342 Ho\n0.199485 0.346136 0.316658 Ho\n0.709201 0.812342 0.224032 Zr\n0.209201 0.187658 0.775968 Zr\n0.886178 0.449941 0.475479 F\n0.386178 0.550059 0.524521 F\n0.426343 0.919077 0.764252 F\n0.926343 0.080923 0.235748 F\n0.939406 0.961988 0.762238 F\n0.439406 0.038012 0.237762 F\n0.993745 0.456901 0.786305 F\n0.493745 0.543099 0.213695 F\n0.703533 0.755561 0.973297 F\n0.203533 0.244439 0.026703 F\n0.711942 0.859596 0.476118 F\n0.211942 0.140404 0.523882 F\n0.506526 0.380374 0.780417 F\n0.006526 0.619626 0.219583 F\n",
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{
"id": "mp-1276248",
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"structure_string": "Co4 H4 O8\n1.0\n2.807608 -0.318604 4.059092\n-3.130429 5.292352 -0.408846\n-3.898567 -2.657859 1.940888\nCo H O\n4 4 8\ndirect\n0.999781 0.750038 0.500337 Co\n0.003732 0.493344 0.995533 Co\n0.000228 0.250653 0.500204 Co\n0.995639 0.007277 0.003559 Co\n0.460671 0.110785 0.746689 H\n0.541347 0.639502 0.753700 H\n0.457720 0.860219 0.246285 H\n0.539600 0.388454 0.254083 H\n0.227401 0.051795 0.709373 O\n0.217178 0.554901 0.700203 O\n0.225867 0.802209 0.205560 O\n0.219330 0.307545 0.203413 O\n0.781049 0.194301 0.794761 O\n0.773602 0.697579 0.794885 O\n0.783893 0.944345 0.299022 O\n0.772963 0.447053 0.292392 O\n",
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{
"id": "mp-1183593",
"created_at": "2022-09-04T14:43:49.637293Z",
"structure_string": "Ca1 Tm1 Pd2\n1.0\n0.000000 3.488128 3.488128\n3.488128 0.000000 3.488128\n3.488128 3.488128 0.000000\nCa Tm Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Tm",
"Pd"
],
"chemical_system": "Ca-Pd-Tm",
"density": 8.252816529273662,
"density_atomic": 0.047125151078777835,
"volume": 84.88036448548056,
"volume_molar": 12.779037567291722,
"formula_full": "Ca1 Tm1 Pd2",
"formula_reduced": "CaTmPd2",
"formula_anonymous": "ABC2",
"energy": -20.05451865,
"energy_per_atom": -5.0136296625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.05451865,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.417000Z",
"spacegroup": 225
}
]
}