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{
"id": "mp-1207477",
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{
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{
"id": "mp-684623",
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"structure_string": "Zr20 C18\n1.0\n3.350488 8.183167 0.000000\n-3.350488 8.183167 0.000000\n0.000000 5.444626 9.661092\nZr C\n20 18\ndirect\n0.223707 0.478414 0.947436 Zr\n0.721232 0.966915 0.956459 Zr\n0.564510 0.331089 0.648360 Zr\n0.435490 0.668911 0.351640 Zr\n0.278768 0.033085 0.043541 Zr\n0.081618 0.814352 0.645383 Zr\n0.123838 0.372322 0.750292 Zr\n0.918382 0.185648 0.354617 Zr\n0.966915 0.721232 0.456459 Zr\n0.776293 0.521586 0.052564 Zr\n0.627678 0.876162 0.749708 Zr\n0.814352 0.081618 0.145383 Zr\n0.478414 0.223707 0.447436 Zr\n0.668911 0.435490 0.851640 Zr\n0.521586 0.776293 0.552564 Zr\n0.331089 0.564510 0.148360 Zr\n0.372322 0.123838 0.250292 Zr\n0.185648 0.918382 0.854617 Zr\n0.033085 0.278768 0.543541 Zr\n0.876162 0.627678 0.249708 Zr\n0.076041 0.321053 0.150128 C\n0.923959 0.678947 0.849872 C\n0.575239 0.827394 0.147706 C\n0.776721 0.024680 0.549964 C\n0.424761 0.172606 0.852294 C\n0.623356 0.376644 0.250000 C\n0.275308 0.528406 0.551261 C\n0.471594 0.724692 0.948739 C\n0.321053 0.076041 0.650128 C\n0.172606 0.424761 0.352294 C\n0.975320 0.223279 0.950036 C\n0.827394 0.575239 0.647706 C\n0.024680 0.776721 0.049964 C\n0.678947 0.923959 0.349872 C\n0.724692 0.471594 0.448739 C\n0.528406 0.275308 0.051261 C\n0.376644 0.623356 0.750000 C\n0.223279 0.975320 0.450036 C\n",
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{
"id": "mp-1074532",
"created_at": "2022-09-04T14:43:54.163758Z",
"structure_string": "Mg8 Si6\n1.0\n-2.977902 3.686119 6.018311\n2.977902 -3.686119 6.018311\n2.977902 3.686119 -6.018311\nMg Si\n8 6\ndirect\n0.249962 0.661377 0.090265 Mg\n0.789703 0.789703 0.000000 Mg\n0.196984 0.696984 0.500000 Mg\n0.210297 0.210297 0.000000 Mg\n0.428889 0.338623 0.588586 Mg\n0.571111 0.159697 0.909735 Mg\n0.750038 0.840303 0.411414 Mg\n0.803016 0.303016 0.500000 Mg\n0.437596 0.891671 0.052494 Si\n0.160823 0.108329 0.545925 Si\n0.000000 0.208907 0.208907 Si\n0.839177 0.385102 0.947506 Si\n0.562404 0.614898 0.454075 Si\n0.000000 0.791093 0.791093 Si\n",
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{
"id": "mp-1094562",
"created_at": "2022-09-04T14:43:35.369878Z",
"structure_string": "Li4 Mg2\n1.0\n1.526998 -7.929456 0.000000\n1.526998 7.929456 0.000000\n0.000000 0.000000 5.032142\nLi Mg\n4 2\ndirect\n0.999501 0.000499 0.000000 Li\n0.333292 0.666708 0.000000 Li\n0.666603 0.333397 0.000000 Li\n0.444427 0.555573 0.500000 Li\n0.109823 0.890177 0.500000 Mg\n0.779686 0.220314 0.500000 Mg\n",
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{
"id": "mp-571233",
"created_at": "2022-09-04T14:43:54.984367Z",
"structure_string": "Tm1 Te1\n1.0\n3.747152 0.000000 0.000000\n0.000000 3.747152 0.000000\n0.000000 0.000000 3.747152\nTm Te\n1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Te\n",
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{
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"structure_string": "Al32 Ni24\n1.0\n-5.700037 5.700037 5.700037\n5.700037 -5.700037 5.700037\n5.700037 5.700037 -5.700037\nAl Ni\n32 24\ndirect\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.258921 0.750000 0.008921 Al\n0.250000 0.258921 0.008921 Al\n0.750000 0.241079 0.491079 Al\n0.258921 0.008921 0.250000 Al\n0.241079 0.491079 0.750000 Al\n0.008921 0.250000 0.258921 Al\n0.008921 0.258921 0.750000 Al\n0.250000 0.491079 0.241079 Al\n0.491079 0.241079 0.250000 Al\n0.750000 0.008921 0.258921 Al\n0.241079 0.250000 0.491079 Al\n0.491079 0.750000 0.241079 Al\n0.741079 0.250000 0.991079 Al\n0.750000 0.741079 0.991079 Al\n0.250000 0.758921 0.508921 Al\n0.741079 0.991079 0.750000 Al\n0.758921 0.508921 0.250000 Al\n0.991079 0.750000 0.741079 Al\n0.991079 0.741079 0.250000 Al\n0.750000 0.508921 0.758921 Al\n0.508921 0.758921 0.750000 Al\n0.250000 0.991079 0.741079 Al\n0.758921 0.750000 0.508921 Al\n0.508921 0.250000 0.758921 Al\n0.006307 0.012615 0.756307 Ni\n0.250000 0.006307 0.493693 Ni\n0.012615 0.756307 0.006307 Ni\n0.743693 0.756307 0.250000 Ni\n0.756307 0.006307 0.012615 Ni\n0.493693 0.250000 0.006307 Ni\n0.756307 0.250000 0.743693 Ni\n0.493693 0.743693 0.487385 Ni\n0.250000 0.743693 0.756307 Ni\n0.487385 0.493693 0.743693 Ni\n0.006307 0.493693 0.250000 Ni\n0.743693 0.487385 0.493693 Ni\n0.993693 0.987385 0.243693 Ni\n0.750000 0.993693 0.506307 Ni\n0.987385 0.243693 0.993693 Ni\n0.256307 0.243693 0.750000 Ni\n0.243693 0.993693 0.987385 Ni\n0.506307 0.750000 0.993693 Ni\n0.243693 0.750000 0.256307 Ni\n0.506307 0.256307 0.512615 Ni\n0.750000 0.256307 0.243693 Ni\n0.512615 0.506307 0.256307 Ni\n0.993693 0.506307 0.750000 Ni\n0.256307 0.512615 0.506307 Ni\n",
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{
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{
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"id": "mp-17329",
"created_at": "2022-09-04T14:43:38.801899Z",
"structure_string": "Pr8 S16\n1.0\n4.103279 0.000000 0.000000\n0.000000 8.086211 0.000000\n0.000000 0.000000 16.366733\nPr S\n8 16\ndirect\n0.218241 0.128658 0.388019 Pr\n0.718241 0.371343 0.611981 Pr\n0.281759 0.628657 0.111981 Pr\n0.781759 0.871343 0.888019 Pr\n0.781759 0.871343 0.611981 Pr\n0.281759 0.628657 0.388019 Pr\n0.718241 0.371343 0.888019 Pr\n0.218241 0.128658 0.111981 Pr\n0.741033 0.374742 0.433521 S\n0.241033 0.125258 0.566479 S\n0.758967 0.874742 0.066479 S\n0.258967 0.625258 0.933521 S\n0.258967 0.625258 0.566479 S\n0.758967 0.874742 0.433521 S\n0.241033 0.125258 0.933521 S\n0.741033 0.374742 0.066479 S\n0.143656 0.390717 0.250000 S\n0.643656 0.109283 0.750000 S\n0.356344 0.890717 0.250000 S\n0.856344 0.609283 0.750000 S\n0.664482 0.100936 0.250000 S\n0.164482 0.399064 0.750000 S\n0.835518 0.600936 0.250000 S\n0.335518 0.899064 0.750000 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Pr",
"S"
],
"chemical_system": "Pr-S",
"density": 5.015735027347955,
"density_atomic": 0.04419499885995114,
"volume": 543.0478701007152,
"volume_molar": 13.626294638186257,
"formula_full": "Pr8 S16",
"formula_reduced": "PrS2",
"formula_anonymous": "AB2",
"energy": -154.11958593,
"energy_per_atom": -6.42164941375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.07158593,
"band_gap": 0.3228999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036603,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.841000Z",
"spacegroup": 62
}
]
}