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{
"id": "mp-1218288",
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"structure_string": "Sr2 Mn4 Si4 H8 O20\n1.0\n-3.194070 -4.651098 0.000000\n-3.103741 4.587982 0.000000\n0.000000 0.000000 -13.571607\nSr Mn Si H O\n2 4 4 8 20\ndirect\n0.683320 0.303860 0.750000 Sr\n0.316680 0.696140 0.250000 Sr\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.029838 0.976013 0.631862 Si\n0.970162 0.023987 0.368138 Si\n0.029838 0.976013 0.868138 Si\n0.970162 0.023987 0.131862 Si\n0.354165 0.645841 0.689363 H\n0.645835 0.354159 0.310637 H\n0.354165 0.645841 0.810637 H\n0.645835 0.354159 0.189363 H\n0.461448 0.530989 0.558289 H\n0.538552 0.469011 0.441711 H\n0.461448 0.530989 0.941711 H\n0.538552 0.469011 0.058289 H\n0.992517 0.029836 0.750000 O\n0.007483 0.970164 0.250000 O\n0.358351 0.639957 0.554512 O\n0.641649 0.360043 0.445488 O\n0.358351 0.639957 0.945488 O\n0.641649 0.360043 0.054512 O\n0.907926 0.659061 0.614295 O\n0.659625 0.898470 0.388203 O\n0.907926 0.659061 0.885705 O\n0.659625 0.898470 0.111797 O\n0.092074 0.340939 0.385705 O\n0.340375 0.101530 0.611797 O\n0.092074 0.340939 0.114295 O\n0.340375 0.101530 0.888203 O\n0.869134 0.130984 0.577490 O\n0.130866 0.869016 0.422510 O\n0.869134 0.130984 0.922510 O\n0.130866 0.869016 0.077490 O\n0.439760 0.621055 0.750000 O\n0.560240 0.378945 0.250000 O\n",
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"spacegroup": 11
},
{
"id": "mp-28360",
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"structure_string": "Na6 Cr2 Cl12\n1.0\n3.452540 -5.979975 0.000000\n3.452540 5.979975 0.000000\n0.000000 0.000000 12.150383\nNa Cr Cl\n6 2 12\ndirect\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.250000 Na\n0.666667 0.333333 0.455782 Na\n0.666667 0.333333 0.044218 Na\n0.333333 0.666667 0.544218 Na\n0.333333 0.666667 0.955782 Na\n0.333333 0.666667 0.250000 Cr\n0.666667 0.333333 0.750000 Cr\n0.382742 0.322485 0.864745 Cl\n0.939744 0.617258 0.864745 Cl\n0.382742 0.060256 0.635255 Cl\n0.939744 0.322485 0.635255 Cl\n0.322485 0.939744 0.135255 Cl\n0.677515 0.617258 0.635255 Cl\n0.060256 0.382742 0.135255 Cl\n0.617258 0.677515 0.135255 Cl\n0.322485 0.382742 0.364745 Cl\n0.617258 0.939744 0.364745 Cl\n0.060256 0.677515 0.364745 Cl\n0.677515 0.060256 0.864745 Cl\n",
"nsites": 20,
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"formula_full": "Na6 Cr2 Cl12",
"formula_reduced": "Na3CrCl6",
"formula_anonymous": "AB3C6",
"energy": -87.54751456999999,
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},
{
"id": "mp-605867",
"created_at": "2022-09-04T14:45:53.286571Z",
"structure_string": "Ce1 In7 Pt2\n1.0\n-2.296309 2.296309 11.633600\n2.296309 -2.296309 11.633600\n2.296309 2.296309 -11.633600\nCe In Pt\n1 7 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.393629 0.893629 0.500000 In\n0.106371 0.606371 0.500000 In\n0.893629 0.393629 0.500000 In\n0.500000 0.500000 0.000000 In\n0.750000 0.250000 0.500000 In\n0.606371 0.106371 0.500000 In\n0.250000 0.750000 0.500000 In\n0.320415 0.320415 0.000000 Pt\n0.679585 0.679585 0.000000 Pt\n",
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],
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},
{
"id": "mp-1202133",
"created_at": "2022-09-04T14:45:42.517636Z",
"structure_string": "U4 N8 O28\n1.0\n4.994153 0.000000 0.000000\n0.000000 11.778208 0.000000\n0.000000 0.000000 13.112552\nU N O\n4 8 28\ndirect\n0.500000 0.500000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.012319 0.381933 0.643493 N\n0.487681 0.118067 0.143493 N\n0.512319 0.118067 0.356507 N\n0.987681 0.381933 0.856507 N\n0.987681 0.618067 0.356507 N\n0.512319 0.881933 0.856507 N\n0.487681 0.881933 0.643493 N\n0.012319 0.618067 0.143493 N\n0.597499 0.372010 0.063574 O\n0.902501 0.127990 0.563574 O\n0.097499 0.127990 0.936426 O\n0.402501 0.372010 0.436426 O\n0.402501 0.627990 0.936426 O\n0.097499 0.872010 0.436426 O\n0.902501 0.872010 0.063574 O\n0.597499 0.627990 0.563574 O\n0.775048 0.382452 0.612928 O\n0.724952 0.117548 0.112928 O\n0.275048 0.117548 0.387072 O\n0.224952 0.382452 0.887072 O\n0.224952 0.617548 0.387072 O\n0.275048 0.882452 0.887072 O\n0.724952 0.882452 0.612928 O\n0.775048 0.617548 0.112928 O\n0.844525 0.465998 0.888437 O\n0.655475 0.034002 0.388437 O\n0.344525 0.034002 0.111563 O\n0.155475 0.465998 0.611563 O\n0.155475 0.534002 0.111563 O\n0.344525 0.965998 0.611563 O\n0.655475 0.965998 0.888437 O\n0.844525 0.534002 0.388437 O\n0.000000 0.646044 0.750000 O\n0.500000 0.853956 0.250000 O\n0.000000 0.353956 0.250000 O\n0.500000 0.146044 0.750000 O\n",
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"elements": [
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"N",
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"density_atomic": 0.051859903593719045,
"volume": 771.3087998267038,
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"formula_full": "U4 N8 O28",
"formula_reduced": "UN2O7",
"formula_anonymous": "AB2C7",
"energy": -303.74821354,
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{
"id": "mp-1100614",
"created_at": "2022-09-04T14:45:42.529904Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.440279 19.260322 0.000000\n-1.440279 19.260322 0.000000\n0.000000 0.143650 5.180275\nLi Mn Co O\n9 2 5 16\ndirect\n0.437270 0.437270 0.184660 Li\n0.308159 0.308159 0.575340 Li\n0.189803 0.189803 0.931823 Li\n0.063438 0.063438 0.312072 Li\n0.937701 0.937701 0.690486 Li\n0.809013 0.809013 0.072885 Li\n0.689890 0.689890 0.425203 Li\n0.564456 0.564456 0.813134 Li\n0.749549 0.749549 0.750324 Li\n0.000441 0.000441 0.999484 Mn\n0.874681 0.874681 0.378318 Mn\n0.625410 0.625410 0.122452 Co\n0.500297 0.500297 0.499317 Co\n0.374152 0.374152 0.877966 Co\n0.249685 0.249685 0.249510 Co\n0.125968 0.125968 0.622271 Co\n0.471439 0.471439 0.865668 O\n0.346889 0.346889 0.230999 O\n0.223008 0.223008 0.539537 O\n0.096006 0.096006 0.971825 O\n0.972069 0.972069 0.368707 O\n0.844747 0.844747 0.737953 O\n0.722524 0.722524 0.109019 O\n0.595747 0.595747 0.472463 O\n0.403311 0.403311 0.521538 O\n0.276800 0.276800 0.956407 O\n0.153596 0.153596 0.272207 O\n0.027934 0.027934 0.631110 O\n0.904456 0.904456 0.014821 O\n0.777296 0.777296 0.389813 O\n0.655383 0.655383 0.777849 O\n0.528880 0.528880 0.134841 O\n",
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"volume": 287.4041156604421,
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"formula_full": "Li9 Mn2 Co5 O16",
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"formula_anonymous": "A2B5C9D16",
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"spacegroup": 8
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{
"id": "mp-26293",
"created_at": "2022-09-04T14:45:42.551384Z",
"structure_string": "Li1 Mo1 P2 O7\n1.0\n4.238947 3.356835 0.000000\n-4.238947 3.356835 0.000000\n0.000000 1.044416 4.476160\nLi Mo P O\n1 1 2 7\ndirect\n0.749296 0.250704 0.000000 Li\n0.123291 0.876709 0.000000 Mo\n0.254345 0.334326 0.411766 P\n0.665674 0.745655 0.588234 P\n0.076159 0.193775 0.710011 O\n0.806225 0.923841 0.289989 O\n0.842572 0.648450 0.789061 O\n0.476486 0.872548 0.745593 O\n0.521800 0.478200 0.500000 O\n0.127452 0.523514 0.254407 O\n0.351550 0.157428 0.210939 O\n",
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"spacegroup": 5
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{
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{
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{
"id": "mp-1225841",
"created_at": "2022-09-04T14:45:42.536665Z",
"structure_string": "Cs2 U2 Sb2 O12\n1.0\n-3.708036 3.979875 5.461009\n3.708036 -3.979875 5.461009\n3.708036 3.979875 -5.461009\nCs U Sb O\n2 2 2 12\ndirect\n0.371745 0.621745 0.750000 Cs\n0.628255 0.378255 0.250000 Cs\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.317630 0.067630 0.250000 O\n0.932159 0.682159 0.250000 O\n0.304877 0.680424 0.236620 O\n0.943804 0.068256 0.263380 O\n0.304877 0.068256 0.624453 O\n0.943804 0.680424 0.875547 O\n0.682370 0.932370 0.750000 O\n0.067841 0.317841 0.750000 O\n0.695123 0.319576 0.763380 O\n0.056196 0.931744 0.736620 O\n0.695123 0.931744 0.375547 O\n0.056196 0.319576 0.124453 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cs",
"U",
"Sb",
"O"
],
"chemical_system": "Cs-O-Sb-U",
"density": 6.0648498917077,
"density_atomic": 0.05583753627760232,
"volume": 322.3637932467339,
"volume_molar": 10.78511188255205,
"formula_full": "Cs2 U2 Sb2 O12",
"formula_reduced": "CsUSbO6",
"formula_anonymous": "ABCD6",
"energy": -142.09265986,
"energy_per_atom": -7.894036658888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.84865986,
"band_gap": 1.6823,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.249000Z",
"spacegroup": 74
}
]
}