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{
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{
"id": "mp-1016874",
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"structure_string": "Si1 Hg1 O3\n1.0\n3.664827 0.000000 0.000000\n0.000000 3.664827 0.000000\n0.000000 0.000000 3.664827\nSi Hg O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Li4 Cr2 Fe2 P4 O16\n1.0\n-0.078862 0.000225 4.778282\n10.768092 -0.001116 -0.166314\n-0.000624 5.978064 0.000205\nLi Cr Fe P O\n4 2 2 4 16\ndirect\n0.000079 0.000083 0.999891 Li\n0.000072 0.000071 0.500048 Li\n0.500111 0.499907 0.999968 Li\n0.500117 0.499883 0.500053 Li\n0.507160 0.224461 0.750016 Cr\n0.492529 0.775344 0.250159 Cr\n0.018284 0.720401 0.750188 Fe\n0.981551 0.279686 0.249967 Fe\n0.410442 0.098565 0.249975 P\n0.589489 0.901388 0.749871 P\n0.920950 0.412296 0.750009 P\n0.079378 0.587756 0.250107 P\n0.719722 0.034708 0.750048 O\n0.280434 0.965191 0.249939 O\n0.732669 0.103577 0.249986 O\n0.267296 0.896660 0.749972 O\n0.239290 0.416354 0.749996 O\n0.761055 0.583622 0.250010 O\n0.209967 0.457608 0.249974 O\n0.790199 0.542418 0.749989 O\n0.281283 0.167281 0.042120 O\n0.281284 0.167260 0.457897 O\n0.718113 0.832789 0.541627 O\n0.718308 0.832538 0.957733 O\n0.786220 0.337546 0.546100 O\n0.786204 0.337571 0.953911 O\n0.213972 0.662579 0.046243 O\n0.213821 0.662457 0.454201 O\n",
"nsites": 28,
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"formula_full": "Li4 Cr2 Fe2 P4 O16",
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"updated_at": "2021-11-28T01:36:15.786000Z",
"spacegroup": 11
},
{
"id": "mp-1003856",
"created_at": "2022-09-04T14:43:23.093495Z",
"structure_string": "Mg4 Mn4 O8\n1.0\n-5.362473 -0.013038 3.094064\n5.363580 0.009329 3.099575\n1.775469 5.062147 -3.097438\nMg Mn O\n4 4 8\ndirect\n0.000042 0.000350 0.999773 Mg\n0.500045 0.500340 0.499786 Mg\n0.000040 0.500326 0.999774 Mg\n0.500036 0.500347 0.999757 Mg\n0.000002 0.000319 0.499756 Mn\n0.000007 0.500323 0.499755 Mn\n0.499990 0.000317 0.999719 Mn\n0.500033 0.000335 0.499743 Mn\n0.489843 0.735304 0.244660 O\n0.010136 0.255340 0.244898 O\n0.489919 0.255226 0.244749 O\n0.010197 0.255410 0.764765 O\n0.989939 0.745314 0.754670 O\n0.510239 0.265357 0.754886 O\n0.989887 0.745256 0.234787 O\n0.510156 0.745452 0.754783 O\n",
"nsites": 16,
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"elements": [
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"density": 4.39910072927663,
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"volume": 167.96290044809834,
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"formula_full": "Mg4 Mn4 O8",
"formula_reduced": "MgMnO2",
"formula_anonymous": "ABC2",
"energy": -122.65907513,
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"updated_at": "2021-11-28T01:36:17.225000Z",
"spacegroup": 227
},
{
"id": "mp-675296",
"created_at": "2022-09-04T14:43:23.096446Z",
"structure_string": "Mn4 Cu2 O8\n1.0\n5.279273 -0.284868 3.227038\n1.677156 4.743715 2.904920\n0.155060 -0.284868 6.185503\nMn Cu O\n4 2 8\ndirect\n0.023979 0.976021 0.023979 Mn\n0.226021 0.273979 0.226021 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Cu\n0.625000 0.625000 0.625000 Cu\n0.363156 0.412827 0.363156 O\n0.366883 0.409312 0.814493 O\n0.363156 0.860861 0.363156 O\n0.435507 0.840688 0.883117 O\n0.814493 0.409312 0.366883 O\n0.883117 0.840688 0.435507 O\n0.886844 0.389139 0.886844 O\n0.886844 0.837173 0.886844 O\n",
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"elements": [
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],
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"density": 4.984571593594198,
"density_atomic": 0.08850341874638407,
"volume": 158.18597968648515,
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"formula_full": "Mn4 Cu2 O8",
"formula_reduced": "Mn2CuO4",
"formula_anonymous": "AB2C4",
"energy": -107.49368216,
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"updated_at": "2021-11-28T01:36:13.686000Z",
"spacegroup": 74
},
{
"id": "mp-1103105",
"created_at": "2022-09-04T14:43:23.523985Z",
"structure_string": "Ho4 Ge4 Pt4\n1.0\n4.357501 0.000000 0.000000\n0.000000 7.027965 0.000000\n0.000000 0.000000 7.620198\nHo Ge Pt\n4 4 4\ndirect\n0.250000 0.502656 0.702741 Ho\n0.250000 0.002656 0.797259 Ho\n0.750000 0.497344 0.297259 Ho\n0.750000 0.997344 0.202741 Ho\n0.250000 0.810377 0.409485 Ge\n0.250000 0.310377 0.090515 Ge\n0.750000 0.189623 0.590515 Ge\n0.750000 0.689623 0.909485 Ge\n0.250000 0.204422 0.416512 Pt\n0.250000 0.704422 0.083488 Pt\n0.750000 0.795578 0.583488 Pt\n0.750000 0.295578 0.916512 Pt\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ge-Ho-Pt",
"density": 12.314500247087903,
"density_atomic": 0.051421874559796,
"volume": 233.36372123201738,
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"formula_full": "Ho4 Ge4 Pt4",
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"formula_anonymous": "ABC",
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{
"id": "mp-772579",
"created_at": "2022-09-04T14:43:23.098124Z",
"structure_string": "La8 W4 O24\n1.0\n5.652177 0.000000 0.000000\n0.000000 8.024090 0.000000\n0.000000 2.790545 11.668595\nLa W O\n8 4 24\ndirect\n0.738049 0.000000 0.750000 La\n0.261951 0.000000 0.250000 La\n0.195936 0.796970 0.576469 La\n0.804064 0.796970 0.076469 La\n0.684560 0.500000 0.750000 La\n0.315440 0.500000 0.250000 La\n0.195936 0.203030 0.923531 La\n0.804064 0.203030 0.423531 La\n0.252179 0.722107 0.886298 W\n0.747821 0.722107 0.386298 W\n0.252179 0.277893 0.613702 W\n0.747821 0.277893 0.113702 W\n0.043937 0.931364 0.896781 O\n0.508964 0.850919 0.929712 O\n0.956063 0.931364 0.396781 O\n0.457705 0.780600 0.734757 O\n0.491036 0.850919 0.429712 O\n0.996729 0.707916 0.776153 O\n0.542295 0.780600 0.234757 O\n0.848937 0.637734 0.540412 O\n0.363230 0.498850 0.888651 O\n0.003271 0.707916 0.276153 O\n0.363230 0.501150 0.611349 O\n0.848937 0.362266 0.959588 O\n0.151063 0.637734 0.040412 O\n0.636770 0.498850 0.388651 O\n0.996729 0.292084 0.723847 O\n0.636770 0.501150 0.111349 O\n0.151063 0.362266 0.459588 O\n0.457705 0.219400 0.765243 O\n0.003271 0.292084 0.223847 O\n0.508964 0.149081 0.570288 O\n0.542295 0.219400 0.265243 O\n0.043937 0.068636 0.603219 O\n0.491036 0.149081 0.070288 O\n0.956063 0.068636 0.103219 O\n",
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"density_atomic": 0.06802560136159749,
"volume": 529.2125211600568,
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"formula_full": "La8 W4 O24",
"formula_reduced": "La2WO6",
"formula_anonymous": "AB2C6",
"energy": -327.93040970000004,
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"spacegroup": 13
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{
"id": "mp-1176303",
"created_at": "2022-09-04T14:43:23.099688Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.903216 5.156218 0.000000\n-2.903216 5.156218 0.000000\n0.000000 3.529386 9.594642\nLi Mn Co O\n9 2 5 16\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.249180 0.249180 0.753515 Li\n0.745014 0.745014 0.762784 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.750820 0.750820 0.246485 Li\n0.254986 0.254986 0.237216 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.255990 0.747505 0.756326 Co\n0.747505 0.255990 0.756326 Co\n0.000000 0.000000 0.500000 Co\n0.744010 0.252495 0.243674 Co\n0.252495 0.744010 0.243674 Co\n0.120825 0.649314 0.121698 O\n0.649314 0.120825 0.121698 O\n0.386818 0.386818 0.858138 O\n0.883850 0.883850 0.883058 O\n0.630844 0.144425 0.614775 O\n0.144425 0.630844 0.614775 O\n0.891401 0.891401 0.365679 O\n0.384787 0.384787 0.381072 O\n0.879175 0.350686 0.878302 O\n0.350686 0.879175 0.878302 O\n0.108599 0.108599 0.634321 O\n0.615213 0.615213 0.618928 O\n0.369156 0.855575 0.385225 O\n0.855575 0.369156 0.385225 O\n0.613182 0.613182 0.141862 O\n0.116150 0.116150 0.116942 O\n",
"nsites": 32,
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],
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"volume": 287.2561858740672,
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -207.08635502,
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{
"id": "mp-674477",
"created_at": "2022-09-04T14:43:23.117390Z",
"structure_string": "Mg2 Zr8 O18\n1.0\n1.732615 16.261218 0.000000\n-1.732615 16.261218 0.000000\n0.000000 0.169604 6.073647\nMg Zr O\n2 8 18\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.420117 0.420117 0.688001 Zr\n0.899949 0.899949 0.187784 Zr\n0.579883 0.579883 0.311999 Zr\n0.206030 0.206030 0.111176 Zr\n0.100051 0.100051 0.812216 Zr\n0.793970 0.793970 0.888824 Zr\n0.688255 0.688255 0.596289 Zr\n0.311745 0.311745 0.403711 Zr\n0.938614 0.938614 0.459957 O\n0.516919 0.516919 0.296607 O\n0.434676 0.434676 0.066870 O\n0.105719 0.105719 0.166757 O\n0.565324 0.565324 0.933130 O\n0.729003 0.729003 0.879117 O\n0.483081 0.483081 0.703393 O\n0.623178 0.623178 0.595680 O\n0.321226 0.321226 0.763936 O\n0.061386 0.061386 0.540043 O\n0.165587 0.165587 0.828255 O\n0.215121 0.215121 0.470369 O\n0.834413 0.834413 0.171745 O\n0.784879 0.784879 0.529631 O\n0.678774 0.678774 0.236064 O\n0.376822 0.376822 0.404320 O\n0.270997 0.270997 0.120883 O\n0.894281 0.894281 0.833243 O\n",
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"volume": 342.2430872264115,
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"formula_full": "Mg2 Zr8 O18",
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"spacegroup": 12
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{
"id": "mp-1213760",
"created_at": "2022-09-04T14:43:23.119240Z",
"structure_string": "Ce3 Mg3 Rh3\n1.0\n3.705150 -6.417508 0.000000\n3.705150 6.417508 0.000000\n0.000000 0.000000 4.081234\nCe Mg Rh\n3 3 3\ndirect\n0.583389 0.000000 0.000000 Ce\n0.000000 0.583389 0.000000 Ce\n0.416611 0.416611 0.000000 Ce\n0.239968 0.000000 0.500000 Mg\n0.000000 0.239968 0.500000 Mg\n0.760032 0.760032 0.500000 Mg\n0.333333 0.666667 0.500000 Rh\n0.666667 0.333333 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n",
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{
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"structure_string": "Rb2 Tl1 Ag1 F6\n1.0\n0.000000 4.610394 4.610394\n4.610394 0.000000 4.610394\n4.610394 4.610394 0.000000\nRb Tl Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n0.759923 0.240077 0.240077 F\n0.240077 0.240077 0.759923 F\n0.240077 0.759923 0.759923 F\n0.240077 0.759923 0.240077 F\n0.759923 0.240077 0.759923 F\n0.759923 0.759923 0.240077 F\n",
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{
"id": "mp-1220073",
"created_at": "2022-09-04T14:43:23.128525Z",
"structure_string": "Nd2 Zn2 Sn2\n1.0\n2.429660 -4.208294 0.000000\n2.429660 4.208294 0.000000\n0.000000 0.000000 7.419882\nNd Zn Sn\n2 2 2\ndirect\n0.000000 0.000000 0.233219 Nd\n0.000000 0.000000 0.766781 Nd\n0.333333 0.666667 0.006396 Zn\n0.666667 0.333333 0.993604 Zn\n0.666667 0.333333 0.531805 Sn\n0.333333 0.666667 0.468195 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"Zn",
"Sn"
],
"chemical_system": "Nd-Sn-Zn",
"density": 7.1870735889641955,
"density_atomic": 0.03954327903147263,
"volume": 151.73248518982402,
"volume_molar": 15.22923972796226,
"formula_full": "Nd2 Zn2 Sn2",
"formula_reduced": "NdZnSn",
"formula_anonymous": "ABC",
"energy": -22.5481039,
"energy_per_atom": -3.758017316666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.5481039,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.97e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.110000Z",
"spacegroup": 164
},
{
"id": "mp-1222281",
"created_at": "2022-09-04T14:43:23.134154Z",
"structure_string": "Li1 Sm1 Se2\n1.0\n4.168008 0.000000 0.000000\n0.000000 4.168008 0.000000\n0.000000 0.000000 5.687725\nLi Sm Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Sm",
"Se"
],
"chemical_system": "Li-Se-Sm",
"density": 5.29747068336253,
"density_atomic": 0.04048221931686941,
"volume": 98.80881205376883,
"volume_molar": 14.876014362904515,
"formula_full": "Li1 Sm1 Se2",
"formula_reduced": "LiSmSe2",
"formula_anonymous": "ABC2",
"energy": -20.9506058,
"energy_per_atom": -5.23765145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.0066058,
"band_gap": 0.0627999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.460000Z",
"spacegroup": 123
}
]
}