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{
"id": "mp-1226679",
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"structure_string": "Ce1 Zr3 Mn8\n1.0\n2.543207 -4.404963 0.000000\n2.543207 4.404963 0.000000\n0.000000 0.000000 8.081215\nCe Zr Mn\n1 3 8\ndirect\n0.333333 0.666667 0.556619 Ce\n0.000000 0.000000 0.437440 Zr\n0.000000 0.000000 0.063010 Zr\n0.333333 0.666667 0.937786 Zr\n0.666667 0.333333 0.499014 Mn\n0.666667 0.333333 0.004054 Mn\n0.832939 0.665879 0.757875 Mn\n0.832939 0.167061 0.757875 Mn\n0.334121 0.167061 0.757875 Mn\n0.500511 0.001022 0.242787 Mn\n0.500511 0.499489 0.242787 Mn\n0.998978 0.499489 0.242787 Mn\n",
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{
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{
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"structure_string": "Er4 Al4 Fe4\n1.0\n2.683908 -4.558678 0.000000\n2.683908 4.558678 0.000000\n0.000000 0.000000 8.674462\nEr Al Fe\n4 4 4\ndirect\n0.666624 0.333376 0.303626 Er\n0.330798 0.669202 0.175911 Er\n0.330798 0.669202 0.824089 Er\n0.666624 0.333376 0.696374 Er\n0.005264 0.994736 0.235990 Al\n0.005264 0.994736 0.764010 Al\n0.660193 0.834567 0.500000 Al\n0.165433 0.339807 0.500000 Al\n0.167078 0.832922 0.500000 Fe\n0.353285 0.178625 0.000000 Fe\n0.821375 0.646715 0.000000 Fe\n0.827078 0.172922 0.000000 Fe\n",
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{
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"structure_string": "Zr1 Zn1 Cu2\n1.0\n0.000000 3.110672 3.110672\n3.110672 0.000000 3.110672\n3.110672 3.110672 0.000000\nZr Zn Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
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{
"id": "mp-1205444",
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"structure_string": "Fe12 C4\n1.0\n1.325538 4.048495 0.000000\n-1.325538 4.048495 0.000000\n0.000000 3.372146 14.197464\nFe C\n12 4\ndirect\n0.736502 0.736502 0.784992 Fe\n0.263498 0.263498 0.215008 Fe\n0.040524 0.040524 0.707178 Fe\n0.959476 0.959476 0.292822 Fe\n0.119438 0.119438 0.533303 Fe\n0.880562 0.880562 0.466697 Fe\n0.352157 0.352157 0.624101 Fe\n0.647843 0.647843 0.375899 Fe\n0.961549 0.961549 0.879176 Fe\n0.038451 0.038451 0.120824 Fe\n0.650789 0.650789 0.965051 Fe\n0.349211 0.349211 0.034949 Fe\n0.274661 0.274661 0.879847 C\n0.725339 0.725339 0.120153 C\n0.666978 0.666978 0.624995 C\n0.333022 0.333022 0.375005 C\n",
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"formula_full": "Fe12 C4",
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{
"id": "mp-1205402",
"created_at": "2022-09-04T14:46:36.757829Z",
"structure_string": "Ba6 Sm2 Ir4 O18\n1.0\n2.997699 -5.192167 0.000000\n2.997699 5.192167 0.000000\n0.000000 0.000000 14.869192\nBa Sm Ir O\n6 2 4 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.596874 Ba\n0.666667 0.333333 0.403126 Ba\n0.666667 0.333333 0.096874 Ba\n0.333333 0.666667 0.903126 Ba\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.334681 Ir\n0.666667 0.333333 0.665319 Ir\n0.666667 0.333333 0.834681 Ir\n0.333333 0.666667 0.165319 Ir\n0.490753 0.509247 0.250000 O\n0.490753 0.981506 0.250000 O\n0.018494 0.509247 0.250000 O\n0.509247 0.490753 0.750000 O\n0.509247 0.018494 0.750000 O\n0.981506 0.490753 0.750000 O\n0.178060 0.821940 0.088822 O\n0.178060 0.356119 0.088822 O\n0.643881 0.821940 0.088822 O\n0.821940 0.178060 0.911178 O\n0.821940 0.643881 0.911178 O\n0.356119 0.178060 0.911178 O\n0.821940 0.178060 0.588822 O\n0.821940 0.643881 0.588822 O\n0.356119 0.178060 0.588822 O\n0.178060 0.821940 0.411178 O\n0.178060 0.356119 0.411178 O\n0.643881 0.821940 0.411178 O\n",
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"density_atomic": 0.06481375961496388,
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"formula_full": "Ba6 Sm2 Ir4 O18",
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{
"id": "mp-757196",
"created_at": "2022-09-04T14:41:12.294458Z",
"structure_string": "Hg4 W4 O14\n1.0\n5.314241 0.000000 0.000000\n-1.106420 8.485077 0.000000\n-2.494946 -2.786088 8.289383\nHg W O\n4 4 14\ndirect\n0.753329 0.189559 0.815269 Hg\n0.285879 0.988858 0.713373 Hg\n0.714121 0.011142 0.286627 Hg\n0.246671 0.810441 0.184731 Hg\n0.780497 0.680836 0.792413 W\n0.179803 0.453281 0.656018 W\n0.820197 0.546719 0.343982 W\n0.219503 0.319164 0.207587 W\n0.170150 0.255761 0.991931 O\n0.082927 0.554112 0.839077 O\n0.535555 0.437150 0.740099 O\n0.012518 0.240166 0.608857 O\n0.428252 0.702083 0.706857 O\n0.953115 0.870594 0.776141 O\n0.846147 0.556927 0.568191 O\n0.153853 0.443073 0.431809 O\n0.046885 0.129406 0.223859 O\n0.571748 0.297917 0.293143 O\n0.987482 0.759834 0.391143 O\n0.464445 0.562850 0.259901 O\n0.917073 0.445888 0.160923 O\n0.829850 0.744239 0.008069 O\n",
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{
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"structure_string": "Nd1 Si2 Rh2\n1.0\n-2.056355 2.056355 5.095495\n2.056355 -2.056355 5.095495\n2.056355 2.056355 -5.095495\nNd Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.624418 0.624418 0.000000 Si\n0.375582 0.375582 0.000000 Si\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
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{
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{
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{
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{
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"structure_string": "Ta2 Se4\n1.0\n13.641556 -1.746707 0.000000\n13.641556 1.746707 0.000000\n13.417902 0.000000 3.017108\nTa Se\n2 4\ndirect\n0.916830 0.916830 0.916830 Ta\n0.083127 0.083127 0.083127 Ta\n0.624154 0.624154 0.624154 Se\n0.457374 0.457374 0.457374 Se\n0.209498 0.209498 0.209498 Se\n0.375617 0.375617 0.375617 Se\n",
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:00.989000Z",
"spacegroup": 160
}
]
}