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{
"id": "mp-752947",
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"structure_string": "Na1 Ti1 S2\n1.0\n1.777350 -3.078460 0.000000\n1.777350 3.078460 0.000000\n0.000000 0.000000 6.797373\nNa Ti S\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.790262 S\n0.666667 0.333333 0.209738 S\n",
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{
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{
"id": "mp-752949",
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"volume": 108.58757120873874,
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"formula_full": "Bi2 O2 F2",
"formula_reduced": "BiOF",
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"spacegroup": 166
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{
"id": "mp-752950",
"created_at": "2022-09-04T14:47:14.248218Z",
"structure_string": "Li4 Fe5 O10\n1.0\n5.165407 0.000000 0.000000\n0.954073 5.083181 0.000000\n2.524887 2.151576 7.177466\nLi Fe O\n4 5 10\ndirect\n0.221267 0.501914 0.575814 Li\n0.506506 0.016916 0.492015 Li\n0.611395 0.505664 0.776966 Li\n0.783818 0.505405 0.403973 Li\n0.105978 0.982195 0.310746 Fe\n0.001306 0.495560 0.007298 Fe\n0.684266 0.009337 0.112603 Fe\n0.302591 0.995200 0.893087 Fe\n0.894995 0.999299 0.689755 Fe\n0.036750 0.763607 0.139215 O\n0.110212 0.216118 0.479222 O\n0.337364 0.224467 0.050000 O\n0.224397 0.750556 0.769009 O\n0.455907 0.786929 0.340903 O\n0.552537 0.225687 0.664240 O\n0.786025 0.244869 0.234985 O\n0.677133 0.779978 0.927655 O\n0.867146 0.763755 0.545516 O\n0.950596 0.242747 0.861923 O\n",
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"density": 4.114706887040084,
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"formula_full": "Li4 Fe5 O10",
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{
"id": "mp-752951",
"created_at": "2022-09-04T14:42:18.604166Z",
"structure_string": "Li4 Co4 Si4 O16\n1.0\n4.770926 0.000000 0.000000\n0.000000 5.796183 0.000000\n0.000000 0.000000 10.156443\nLi Co Si O\n4 4 4 16\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.517256 0.750000 0.275762 Co\n0.982744 0.750000 0.775762 Co\n0.017256 0.250000 0.224238 Co\n0.482744 0.250000 0.724238 Co\n0.556144 0.250000 0.406627 Si\n0.943856 0.250000 0.906627 Si\n0.056144 0.750000 0.093373 Si\n0.443856 0.750000 0.593373 Si\n0.688860 0.250000 0.554998 O\n0.712026 0.031747 0.327727 O\n0.712026 0.468253 0.327727 O\n0.715858 0.750000 0.100981 O\n0.784142 0.750000 0.600981 O\n0.787974 0.468253 0.827727 O\n0.787974 0.031747 0.827727 O\n0.811140 0.250000 0.054998 O\n0.188860 0.750000 0.945002 O\n0.212026 0.531747 0.172273 O\n0.212026 0.968253 0.172273 O\n0.215858 0.250000 0.399019 O\n0.284142 0.250000 0.899019 O\n0.287974 0.968253 0.672273 O\n0.287974 0.531747 0.672273 O\n0.311140 0.750000 0.445002 O\n",
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"density_atomic": 0.09969459802804138,
"volume": 280.8577450919092,
"volume_molar": 6.040588837427415,
"formula_full": "Li4 Co4 Si4 O16",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy": -200.93687501,
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"updated_at": "2021-11-28T01:35:43.852000Z",
"spacegroup": 62
},
{
"id": "mp-752953",
"created_at": "2022-09-04T14:43:22.057655Z",
"structure_string": "Zr2 Ti4 O2\n1.0\n2.470764 -4.067495 0.000000\n2.470764 4.067495 0.000000\n0.000000 0.000000 6.061284\nZr Ti O\n2 4 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.663296 0.336704 0.253576 Ti\n0.663296 0.336704 0.746424 Ti\n0.336704 0.663296 0.746424 Ti\n0.336704 0.663296 0.253576 Ti\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
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],
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"density_atomic": 0.0656654712683282,
"volume": 121.82962895841675,
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"formula_full": "Zr2 Ti4 O2",
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{
"id": "mp-752954",
"created_at": "2022-09-04T14:39:40.982000Z",
"structure_string": "Li4 Cr2 Co6 O16\n1.0\n2.886329 5.003148 0.002942\n-2.890916 1.673310 4.905264\n5.734002 -3.310193 4.864655\nLi Cr Co O\n4 2 6 16\ndirect\n0.500143 0.999993 0.500022 Li\n0.000031 0.500024 0.999976 Li\n0.000003 0.999992 0.499986 Li\n0.499955 0.500008 0.000009 Li\n0.500251 0.499975 0.500000 Cr\n0.999674 0.000034 0.999977 Cr\n0.499785 0.000026 0.999985 Co\n0.000326 0.499991 0.500035 Co\n0.252025 0.753203 0.248436 Co\n0.747930 0.246870 0.751567 Co\n0.748201 0.752991 0.248218 Co\n0.251763 0.246953 0.751763 Co\n0.499924 0.963632 0.234679 O\n0.999940 0.456691 0.742492 O\n0.499779 0.036340 0.765316 O\n0.000416 0.543327 0.257531 O\n0.999726 0.960379 0.242314 O\n0.499878 0.456126 0.744959 O\n0.999987 0.039606 0.757724 O\n0.500295 0.543857 0.255016 O\n0.747343 0.263307 0.522921 O\n0.256617 0.772641 0.019619 O\n0.251900 0.264956 0.522717 O\n0.743115 0.772787 0.019628 O\n0.748613 0.735021 0.477261 O\n0.256348 0.227272 0.980405 O\n0.253165 0.736793 0.477077 O\n0.742868 0.227204 0.980368 O\n",
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"formula_full": "Li4 Cr2 Co6 O16",
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{
"id": "mp-752955",
"created_at": "2022-09-04T14:43:05.971292Z",
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{
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"created_at": "2022-09-04T14:43:07.572645Z",
"structure_string": "Li3 Fe3 O1 F7\n1.0\n3.118639 0.000000 0.000000\n0.000000 5.188934 0.000000\n0.000000 0.041056 10.259571\nLi Fe O F\n3 3 1 7\ndirect\n0.000000 0.611703 0.043357 Li\n0.000000 0.524837 0.357028 Li\n0.500000 0.053720 0.447499 Li\n0.000000 0.977201 0.871528 Fe\n0.500000 0.478766 0.635117 Fe\n0.500000 0.034465 0.136116 Fe\n0.500000 0.817858 0.975961 O\n0.000000 0.789150 0.219186 F\n0.500000 0.696341 0.463411 F\n0.000000 0.679301 0.717459 F\n0.500000 0.268550 0.295308 F\n0.000000 0.257198 0.527935 F\n0.000000 0.259814 0.041613 F\n0.500000 0.176935 0.768481 F\n",
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"volume": 166.02460425815215,
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"formula_full": "Li3 Fe3 O1 F7",
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{
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{
"id": "mp-752958",
"created_at": "2022-09-04T14:40:24.741992Z",
"structure_string": "V4 O4 F4\n1.0\n3.879363 -3.161417 -0.000319\n0.006113 -3.153532 6.273510\n-3.867133 -3.146473 -0.000315\nV O F\n4 4 4\ndirect\n0.424068 0.151939 0.174071 V\n0.075928 0.848069 0.325926 V\n0.924100 0.151876 0.674099 V\n0.575898 0.848131 0.825899 V\n0.783759 0.932439 0.533748 O\n0.283756 0.932439 0.033760 O\n0.716241 0.067557 0.966252 O\n0.216244 0.067557 0.466240 O\n0.073716 0.352766 0.823737 F\n0.573748 0.352767 0.323748 F\n0.426287 0.647231 0.676266 F\n0.926255 0.647230 0.176256 F\n",
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{
"id": "mp-752959",
"created_at": "2022-09-04T14:44:26.691048Z",
"structure_string": "Sc5 Cu5 O13\n1.0\n5.829820 0.000000 0.000000\n0.965445 5.923952 0.000000\n2.910493 2.400520 7.957169\nSc Cu O\n5 5 13\ndirect\n0.700256 0.462122 0.110485 Sc\n0.101607 0.507995 0.297050 Sc\n0.497693 0.505027 0.499859 Sc\n0.898463 0.547412 0.691149 Sc\n0.302155 0.461450 0.903553 Sc\n0.430739 0.000109 0.174161 Cu\n0.787907 0.003174 0.409413 Cu\n0.196890 0.009116 0.605332 Cu\n0.595394 0.995943 0.795281 Cu\n0.998281 0.999898 0.013506 Cu\n0.725543 0.052045 0.205467 O\n0.012516 0.664454 0.064859 O\n0.357284 0.324221 0.145012 O\n0.781770 0.328960 0.349544 O\n0.427801 0.669438 0.260480 O\n0.821489 0.679980 0.452708 O\n0.181703 0.338679 0.535714 O\n0.860379 0.948055 0.613438 O\n0.247476 0.679747 0.667267 O\n0.602388 0.330299 0.721951 O\n0.333663 0.047119 0.974606 O\n0.967537 0.334735 0.918865 O\n0.600894 0.663299 0.879585 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Sc",
"Cu",
"O"
],
"chemical_system": "Cu-O-Sc",
"density": 4.5349818555235,
"density_atomic": 0.08369559040224851,
"volume": 274.8053976256089,
"volume_molar": 7.195290374387769,
"formula_full": "Sc5 Cu5 O13",
"formula_reduced": "Sc5Cu5O13",
"formula_anonymous": "A5B5C13",
"energy": -174.71240786,
"energy_per_atom": -7.596191646086957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.78140786,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.597000Z",
"spacegroup": 1
}
]
}