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{
"id": "mp-776573",
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"structure_string": "Li4 Fe8 O12 F4\n1.0\n4.249729 6.763905 0.000000\n-4.249729 6.763905 0.000000\n0.000000 2.607154 5.393605\nLi Fe O F\n4 8 12 4\ndirect\n0.011725 0.251109 0.101398 Li\n0.736762 0.996217 0.393456 Li\n0.251109 0.011725 0.601398 Li\n0.996217 0.736762 0.893456 Li\n0.765405 0.221626 0.771400 Fe\n0.009867 0.503659 0.504726 Fe\n0.503659 0.009867 0.004726 Fe\n0.370519 0.375268 0.137129 Fe\n0.641799 0.612901 0.864256 Fe\n0.612901 0.641799 0.364256 Fe\n0.375268 0.370519 0.637129 Fe\n0.221626 0.765405 0.271400 Fe\n0.870051 0.379832 0.841833 O\n0.614597 0.139199 0.655044 O\n0.615660 0.140515 0.109727 O\n0.522292 0.486524 0.741651 O\n0.747922 0.716691 0.507897 O\n0.275288 0.255857 0.990808 O\n0.716691 0.747922 0.007897 O\n0.255857 0.275288 0.490808 O\n0.486524 0.522292 0.241651 O\n0.139199 0.614597 0.155044 O\n0.379832 0.870051 0.341833 O\n0.140515 0.615660 0.609727 O\n0.998968 0.997073 0.246897 F\n0.870460 0.372210 0.383777 F\n0.372210 0.870460 0.883777 F\n0.997073 0.998968 0.746897 F\n",
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{
"id": "mp-1106395",
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"structure_string": "Pr12 Ir4\n1.0\n6.588563 0.000000 0.000000\n0.000000 7.427216 0.000000\n0.000000 0.000000 9.990933\nPr Ir\n12 4\ndirect\n0.328795 0.674936 0.066125 Pr\n0.171205 0.174936 0.433875 Pr\n0.671205 0.325064 0.566125 Pr\n0.828795 0.825064 0.933875 Pr\n0.671205 0.325064 0.933875 Pr\n0.828795 0.825064 0.566125 Pr\n0.328795 0.674936 0.433875 Pr\n0.171205 0.174936 0.066125 Pr\n0.860924 0.533857 0.250000 Pr\n0.639076 0.033857 0.250000 Pr\n0.139076 0.466143 0.750000 Pr\n0.360924 0.966143 0.750000 Pr\n0.063730 0.882840 0.250000 Ir\n0.436270 0.382840 0.250000 Ir\n0.936270 0.117160 0.750000 Ir\n0.563730 0.617160 0.750000 Ir\n",
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"formula_full": "Pr12 Ir4",
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{
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"structure_string": "Na2 Nd2 S4 O16\n1.0\n6.415852 0.000000 0.000000\n1.307420 6.605532 0.000000\n0.146792 0.401287 7.056619\nNa Nd S O\n2 2 4 16\ndirect\n0.088399 0.723124 0.654983 Na\n0.911601 0.276876 0.345017 Na\n0.621734 0.228683 0.824727 Nd\n0.378266 0.771317 0.175273 Nd\n0.123553 0.204695 0.838990 S\n0.876447 0.795305 0.161010 S\n0.604515 0.705364 0.679067 S\n0.395485 0.294636 0.320933 S\n0.770839 0.526230 0.638287 O\n0.229161 0.473770 0.361713 O\n0.442244 0.754664 0.527550 O\n0.557756 0.245336 0.472450 O\n0.229825 0.375639 0.778823 O\n0.770175 0.624361 0.221177 O\n0.014329 0.131184 0.681386 O\n0.985671 0.868816 0.318614 O\n0.495561 0.642092 0.857803 O\n0.504439 0.357908 0.142197 O\n0.705600 0.881040 0.705325 O\n0.294400 0.118960 0.294675 O\n0.303764 0.041404 0.911190 O\n0.696236 0.958596 0.088810 O\n0.958764 0.260574 0.988244 O\n0.041236 0.739426 0.011756 O\n",
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{
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"structure_string": "Pu1 As1\n1.0\n3.525792 0.000000 0.000000\n0.000000 3.525792 0.000000\n0.000000 0.000000 3.525792\nPu As\n1 1\ndirect\n0.500000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 As\n",
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{
"id": "mp-1346622",
"created_at": "2022-09-04T14:41:19.935925Z",
"structure_string": "Y4 Ni4 O14\n1.0\n0.000000 4.937756 4.937756\n4.937756 0.000000 4.937756\n4.937756 4.937756 0.000000\nY Ni O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Y\n0.625000 0.125000 0.125000 Y\n0.125000 0.125000 0.625000 Y\n0.125000 0.625000 0.125000 Y\n0.625000 0.625000 0.625000 Ni\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.625000 0.125000 0.625000 Ni\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.295942 0.295942 0.704058 O\n0.545942 0.545942 0.954058 O\n0.704058 0.295942 0.704058 O\n0.704058 0.295942 0.295942 O\n0.295942 0.704058 0.704058 O\n0.295942 0.704058 0.295942 O\n0.704058 0.704058 0.295942 O\n0.954058 0.545942 0.545942 O\n0.545942 0.954058 0.954058 O\n0.954058 0.954058 0.545942 O\n0.954058 0.545942 0.954058 O\n0.545942 0.954058 0.545942 O\n",
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{
"id": "mp-1235582",
"created_at": "2022-09-04T14:41:20.075554Z",
"structure_string": "Li1 Au4 Se4 Cl4 O12\n1.0\n4.525458 -0.228643 -0.044641\n-0.148878 10.144912 1.168070\n-0.326160 -0.545053 11.109882\nLi Au Se Cl O\n1 4 4 4 12\ndirect\n0.194742 0.377954 0.330471 Li\n0.979499 0.586460 0.183451 Au\n0.023100 0.992502 0.989352 Au\n0.002335 0.403448 0.821585 Au\n0.010236 0.013430 0.486266 Au\n0.720207 0.878848 0.245306 Se\n0.210448 0.702505 0.908636 Se\n0.818639 0.265090 0.091498 Se\n0.297630 0.131438 0.740357 Se\n0.317498 0.475912 0.671125 Cl\n0.688725 0.499473 0.351776 Cl\n0.349701 0.194384 0.453005 Cl\n0.685825 0.833019 0.520153 Cl\n0.674249 0.954838 0.100440 O\n0.708679 0.340520 0.954553 O\n0.021370 0.787649 0.231842 O\n0.112160 0.171959 0.056181 O\n0.063559 0.380161 0.158984 O\n0.931915 0.812872 0.923422 O\n0.303930 0.647631 0.053570 O\n0.983143 0.213830 0.771139 O\n0.910053 0.018871 0.306961 O\n0.927381 0.587291 0.864256 O\n0.363400 0.038874 0.874434 O\n0.104355 0.003540 0.667188 O\n",
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{
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{
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{
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"id": "mp-1197651",
"created_at": "2022-09-04T14:41:20.125173Z",
"structure_string": "Cs4 P4 H8 O16\n1.0\n6.392751 0.000000 0.000000\n0.000000 4.962264 0.000000\n0.000000 4.928848 15.137461\nCs P H O\n4 4 8 16\ndirect\n0.249822 0.024265 0.618838 Cs\n0.749822 0.975735 0.881162 Cs\n0.250178 0.024265 0.118838 Cs\n0.750178 0.975735 0.381162 Cs\n0.758965 0.528095 0.629818 P\n0.258965 0.471905 0.870182 P\n0.741035 0.528095 0.129818 P\n0.241035 0.471905 0.370182 P\n0.753870 0.177040 0.569164 H\n0.253870 0.822960 0.930836 H\n0.012454 0.511903 0.762759 H\n0.512454 0.488097 0.737241 H\n0.746130 0.177040 0.069164 H\n0.246130 0.822960 0.430836 H\n0.987546 0.488097 0.237241 H\n0.487546 0.511903 0.262759 H\n0.752521 0.847303 0.587049 O\n0.252521 0.152697 0.912951 O\n0.746885 0.391729 0.551355 O\n0.246885 0.608271 0.948645 O\n0.950748 0.415104 0.687295 O\n0.450748 0.584896 0.812705 O\n0.549385 0.414860 0.683942 O\n0.049385 0.585140 0.816058 O\n0.747479 0.847303 0.087049 O\n0.247479 0.152697 0.412951 O\n0.753115 0.391729 0.051355 O\n0.253115 0.608271 0.448645 O\n0.950615 0.414860 0.183942 O\n0.450615 0.585140 0.316058 O\n0.549252 0.415104 0.187295 O\n0.049252 0.584896 0.312705 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Cs",
"P",
"H",
"O"
],
"chemical_system": "Cs-H-O-P",
"density": 3.1799007595189503,
"density_atomic": 0.06663912509234132,
"volume": 480.19838129113856,
"volume_molar": 9.036944515185583,
"formula_full": "Cs4 P4 H8 O16",
"formula_reduced": "CsP(HO2)2",
"formula_anonymous": "ABC2D4",
"energy": -201.48040789,
"energy_per_atom": -6.2962627465625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.48840789,
"band_gap": 5.201099999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.227000Z",
"spacegroup": 14
}
]
}