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{
"id": "mp-1199551",
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"structure_string": "Er4 Al6 Fe28\n1.0\n0.000000 0.000000 -8.174944\n-4.255126 -7.378995 0.000000\n-4.255126 7.378995 0.000000\nEr Al Fe\n4 6 28\ndirect\n0.750000 0.999913 0.000087 Er\n0.250000 0.000087 0.999913 Er\n0.250000 0.666719 0.333281 Er\n0.750000 0.333281 0.666719 Er\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.610868 0.666662 0.333338 Fe\n0.389132 0.333338 0.666662 Fe\n0.110868 0.333338 0.666662 Fe\n0.889132 0.666662 0.333338 Fe\n0.750000 0.679302 0.027858 Fe\n0.750000 0.348525 0.320501 Fe\n0.750000 0.972424 0.651699 Fe\n0.750000 0.348301 0.027576 Fe\n0.750000 0.972142 0.320698 Fe\n0.750000 0.679499 0.651475 Fe\n0.250000 0.320698 0.972142 Fe\n0.250000 0.651475 0.679499 Fe\n0.250000 0.027576 0.348301 Fe\n0.250000 0.651699 0.972424 Fe\n0.250000 0.027858 0.679302 Fe\n0.250000 0.320501 0.348525 Fe\n0.486030 0.834556 0.668796 Fe\n0.485933 0.834427 0.165573 Fe\n0.486030 0.331204 0.165444 Fe\n0.513970 0.165444 0.331204 Fe\n0.514067 0.165573 0.834427 Fe\n0.513970 0.668796 0.834556 Fe\n0.986030 0.165444 0.331204 Fe\n0.985933 0.165573 0.834427 Fe\n0.986030 0.668796 0.834556 Fe\n0.013970 0.834556 0.668796 Fe\n0.014067 0.834427 0.165573 Fe\n0.013970 0.331204 0.165444 Fe\n",
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{
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"structure_string": "Hf1 Al1 W4\n1.0\n0.000000 3.770084 3.770084\n3.770084 0.000000 3.770084\n3.770084 3.770084 0.000000\nHf Al W\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Hf\n0.250000 0.250000 0.250000 Al\n0.624530 0.624530 0.126410 W\n0.624530 0.126410 0.624530 W\n0.126410 0.624530 0.624530 W\n0.624530 0.624530 0.624530 W\n",
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{
"id": "mp-773469",
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"structure_string": "Li4 Mn5 Te3 O16\n1.0\n6.276110 0.000000 0.000000\n3.122587 5.451212 0.000000\n0.105690 0.024171 9.985877\nLi Mn Te O\n4 5 3 16\ndirect\n0.347207 0.340953 0.871445 Li\n0.005089 0.002625 0.995483 Li\n0.997449 0.007324 0.504317 Li\n0.692434 0.675608 0.397117 Li\n0.315916 0.318567 0.507459 Mn\n0.169687 0.164353 0.214992 Mn\n0.643006 0.666306 0.989763 Mn\n0.830360 0.335778 0.714692 Mn\n0.335185 0.831135 0.714810 Mn\n0.662798 0.167292 0.215803 Te\n0.171539 0.655982 0.217955 Te\n0.829938 0.830326 0.715416 Te\n0.688423 0.135952 0.607428 O\n0.510401 0.466020 0.330183 O\n0.366660 0.319439 0.101098 O\n0.966099 0.018025 0.321016 O\n0.982430 0.982940 0.816249 O\n0.136352 0.691295 0.606002 O\n0.510040 0.035415 0.332430 O\n0.045224 0.480733 0.343854 O\n0.812063 0.870680 0.103322 O\n0.151122 0.145096 0.615119 O\n0.965251 0.534814 0.828868 O\n0.530605 0.967290 0.825882 O\n0.684505 0.683285 0.601924 O\n0.818133 0.305254 0.102776 O\n0.522583 0.526734 0.816962 O\n0.309800 0.840481 0.095475 O\n",
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{
"id": "mp-1178842",
"created_at": "2022-09-04T14:47:11.502298Z",
"structure_string": "U1 O4\n1.0\n3.007836 2.994979 0.000000\n0.000000 2.994979 4.909902\n3.007836 0.000000 4.909902\nU O\n1 4\ndirect\n0.000000 0.000000 0.000000 U\n0.187223 0.812777 0.812777 O\n0.812777 0.187223 0.187223 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1223920",
"created_at": "2022-09-04T14:47:05.359222Z",
"structure_string": "K3 Mg1 Cu2 F9\n1.0\n4.065303 0.000000 0.000000\n0.000000 4.065303 0.000000\n0.000000 0.000000 12.230528\nK Mg Cu F\n3 1 2 9\ndirect\n0.000000 0.000000 0.832433 K\n0.000000 0.000000 0.167567 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.333386 Cu\n0.500000 0.500000 0.666614 Cu\n0.500000 0.000000 0.000000 F\n0.500000 0.000000 0.333597 F\n0.500000 0.000000 0.666403 F\n0.500000 0.500000 0.834982 F\n0.500000 0.500000 0.165018 F\n0.500000 0.500000 0.500000 F\n0.000000 0.500000 0.000000 F\n0.000000 0.500000 0.333597 F\n0.000000 0.500000 0.666403 F\n",
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{
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"structure_string": "Cr16 N32\n1.0\n-0.010174 -0.007524 8.267775\n-12.353155 0.077076 2.022710\n-3.544241 -11.834050 2.022710\nCr N\n16 32\ndirect\n0.302255 0.600765 0.374903 Cr\n0.302255 0.374903 0.600765 Cr\n0.697745 0.399235 0.625097 Cr\n0.697745 0.625097 0.399235 Cr\n0.097402 0.761448 0.534358 Cr\n0.097402 0.534358 0.761448 Cr\n0.902598 0.238552 0.465642 Cr\n0.902598 0.465642 0.238552 Cr\n0.623925 0.362512 0.138302 Cr\n0.623925 0.138302 0.362512 Cr\n0.376075 0.637488 0.861698 Cr\n0.376075 0.861698 0.637488 Cr\n0.272532 0.542783 0.135589 Cr\n0.272532 0.135589 0.542783 Cr\n0.727468 0.457217 0.864411 Cr\n0.727468 0.864411 0.457217 Cr\n0.175475 0.703889 0.425112 N\n0.175475 0.425112 0.703889 N\n0.824525 0.296111 0.574888 N\n0.824525 0.574888 0.296111 N\n0.275920 0.608470 0.238348 N\n0.275920 0.238348 0.608470 N\n0.724080 0.391530 0.761652 N\n0.724080 0.761652 0.391530 N\n0.919552 0.852185 0.498975 N\n0.919552 0.498975 0.852185 N\n0.080448 0.147815 0.501025 N\n0.080448 0.501025 0.147815 N\n0.500000 0.627872 0.372128 N\n0.500000 0.372128 0.627872 N\n0.425214 0.429276 0.154517 N\n0.425214 0.154517 0.429276 N\n0.574786 0.570724 0.845483 N\n0.574786 0.845483 0.570724 N\n0.249000 0.826987 0.559822 N\n0.249000 0.559822 0.826987 N\n0.751000 0.173013 0.440178 N\n0.751000 0.440178 0.173013 N\n0.277399 0.471216 0.471216 N\n0.722601 0.528784 0.528784 N\n0.679132 0.368378 0.997481 N\n0.679132 0.997481 0.368378 N\n0.320868 0.631622 0.002519 N\n0.320868 0.002519 0.631622 N\n0.052149 0.653955 0.653955 N\n0.947851 0.346045 0.346045 N\n0.638739 0.226123 0.226123 N\n0.361261 0.773877 0.773877 N\n",
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{
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"id": "mp-1214600",
"created_at": "2022-09-04T14:47:05.788326Z",
"structure_string": "Ba2 Nd1 Co1 Cu2 O7\n1.0\n3.915791 0.000000 0.000000\n0.000000 3.946729 0.000000\n0.000000 0.000000 11.960478\nBa Nd Co Cu O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.183860 Ba\n0.500000 0.500000 0.816140 Ba\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.356523 Cu\n0.000000 0.000000 0.643477 Cu\n0.500000 0.000000 0.371722 O\n0.500000 0.000000 0.628278 O\n0.000000 0.000000 0.150561 O\n0.000000 0.000000 0.849439 O\n0.000000 0.500000 0.371845 O\n0.000000 0.500000 0.628155 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Ba",
"Nd",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-Nd-O",
"density": 6.440396806037473,
"density_atomic": 0.07032957695262886,
"volume": 184.84399541826153,
"volume_molar": 8.56274276191974,
"formula_full": "Ba2 Nd1 Co1 Cu2 O7",
"formula_reduced": "Ba2NdCoCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -87.10630419,
"energy_per_atom": -6.700484937692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.65930419,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6000313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.225000Z",
"spacegroup": 47
}
]
}