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{
"id": "mp-21289",
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{
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{
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"formula_full": "Cu2 Si1 Hg1 Te4",
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"spacegroup": 121
},
{
"id": "mp-1210575",
"created_at": "2022-09-04T14:43:10.687639Z",
"structure_string": "Mg1 Ag1 F3\n1.0\n4.399469 0.000000 0.000000\n0.000000 4.399469 0.000000\n0.000000 0.000000 4.399469\nMg Ag F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
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{
"id": "mp-1223217",
"created_at": "2022-09-04T14:43:10.699662Z",
"structure_string": "La8 Ti6 S8 O16\n1.0\n1.947532 9.323719 0.000000\n-1.947532 9.323719 0.000000\n0.000000 6.182889 16.929220\nLa Ti S O\n8 6 8 16\ndirect\n0.690344 0.687433 0.823109 La\n0.312567 0.309656 0.176891 La\n0.449852 0.449747 0.684379 La\n0.550253 0.550148 0.315621 La\n0.202594 0.202559 0.429046 La\n0.797441 0.797406 0.570954 La\n0.357900 0.373172 0.937445 La\n0.626828 0.642100 0.062555 La\n0.016357 0.003780 0.811529 Ti\n0.996220 0.983643 0.188471 Ti\n0.000095 0.999905 0.500000 Ti\n0.149866 0.150307 0.671157 Ti\n0.849693 0.850134 0.328843 Ti\n0.816393 0.183607 0.000000 Ti\n0.132386 0.134704 0.190527 S\n0.865296 0.867614 0.809473 S\n0.283288 0.283414 0.698152 S\n0.716586 0.716712 0.301848 S\n0.422891 0.422945 0.471711 S\n0.577055 0.577109 0.528289 S\n0.214646 0.208401 0.935755 S\n0.791599 0.785354 0.064245 S\n0.041885 0.044579 0.692946 O\n0.955421 0.958115 0.307054 O\n0.215471 0.215332 0.564883 O\n0.784668 0.784529 0.435117 O\n0.067391 0.067335 0.395121 O\n0.932665 0.932609 0.604879 O\n0.115106 0.112964 0.797486 O\n0.887036 0.884894 0.202514 O\n0.488994 0.498023 0.809396 O\n0.501977 0.511006 0.190604 O\n0.601206 0.547563 0.948386 O\n0.452437 0.398794 0.051614 O\n0.665019 0.664769 0.678152 O\n0.335231 0.334981 0.321848 O\n0.032374 0.052830 0.075644 O\n0.947170 0.967626 0.924356 O\n",
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"elements": [
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],
"chemical_system": "La-O-S-Ti",
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"density_atomic": 0.06180774138432143,
"volume": 614.809717179527,
"volume_molar": 9.743343835449743,
"formula_full": "La8 Ti6 S8 O16",
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"energy": -323.15685254,
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"spacegroup": 5
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{
"id": "mp-1187839",
"created_at": "2022-09-04T14:43:11.386352Z",
"structure_string": "Tm2 Pu6\n1.0\n3.427441 -5.936502 0.000000\n3.427441 5.936502 0.000000\n0.000000 0.000000 5.544525\nTm Pu\n2 6\ndirect\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n0.164087 0.328173 0.250000 Pu\n0.671827 0.835913 0.250000 Pu\n0.164087 0.835913 0.250000 Pu\n0.835913 0.671827 0.750000 Pu\n0.328173 0.164087 0.750000 Pu\n0.835913 0.164087 0.750000 Pu\n",
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"volume": 225.62901513699256,
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"formula_full": "Tm2 Pu6",
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{
"id": "mp-1035434",
"created_at": "2022-09-04T14:43:10.664828Z",
"structure_string": "Li1 Mg14 Cr1 O16\n1.0\n8.520749 0.000000 0.000000\n0.000000 8.520749 0.000000\n0.000000 0.000000 4.230618\nLi Mg Cr O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.242479 0.500000 Mg\n0.000000 0.757521 0.500000 Mg\n0.500000 0.245026 0.500000 Mg\n0.500000 0.754974 0.500000 Mg\n0.242479 0.000000 0.500000 Mg\n0.245026 0.500000 0.500000 Mg\n0.757521 0.000000 0.500000 Mg\n0.754974 0.500000 0.500000 Mg\n0.243094 0.243094 0.000000 Mg\n0.243094 0.756906 0.000000 Mg\n0.756906 0.243094 0.000000 Mg\n0.756906 0.756906 0.000000 Mg\n0.500000 0.500000 0.000000 Cr\n0.260554 0.000000 0.000000 O\n0.260644 0.500000 0.000000 O\n0.739446 0.000000 0.000000 O\n0.739356 0.500000 0.000000 O\n0.251896 0.251896 0.500000 O\n0.251896 0.748104 0.500000 O\n0.748104 0.251896 0.500000 O\n0.748104 0.748104 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.260554 0.000000 O\n0.000000 0.739446 0.000000 O\n0.500000 0.260644 0.000000 O\n0.500000 0.739356 0.000000 O\n",
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"spacegroup": 123
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{
"id": "mp-1216936",
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"structure_string": "U4 Te1 Se7\n1.0\n4.170615 0.000000 0.000000\n0.000000 7.613506 0.000000\n0.000000 0.069483 9.156242\nU Te Se\n4 1 7\ndirect\n0.500000 0.764263 0.139771 U\n0.500000 0.255547 0.369840 U\n0.000000 0.222464 0.865295 U\n0.000000 0.753057 0.621929 U\n0.500000 0.535717 0.836960 Te\n0.500000 0.638073 0.432593 Se\n0.500000 0.144151 0.070365 Se\n0.000000 0.359435 0.568019 Se\n0.000000 0.853150 0.932215 Se\n0.500000 0.030719 0.664293 Se\n0.000000 0.471892 0.163723 Se\n0.000000 0.971531 0.334998 Se\n",
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{
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"structure_string": "La4 Cu2 Se8 O24\n1.0\n7.213150 0.000000 0.000000\n0.000000 8.460581 0.000000\n0.000000 3.791674 10.216091\nLa Cu Se O\n4 2 8 24\ndirect\n0.666245 0.239914 0.413785 La\n0.166245 0.260086 0.586215 La\n0.333755 0.760086 0.586215 La\n0.833755 0.739914 0.413785 La\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.821280 0.867677 0.683828 Se\n0.321280 0.632323 0.316172 Se\n0.675249 0.130318 0.127792 Se\n0.175249 0.369682 0.872208 Se\n0.324751 0.869682 0.872208 Se\n0.824751 0.630318 0.127792 Se\n0.178720 0.132323 0.316172 Se\n0.678720 0.367677 0.683828 Se\n0.343210 0.090535 0.442825 O\n0.843210 0.409465 0.557175 O\n0.656790 0.909465 0.557175 O\n0.156790 0.590535 0.442825 O\n0.114387 0.928032 0.345953 O\n0.614387 0.571968 0.654047 O\n0.885613 0.071968 0.654047 O\n0.385613 0.428032 0.345953 O\n0.010582 0.219049 0.387670 O\n0.510582 0.280951 0.612330 O\n0.989418 0.780951 0.612330 O\n0.489418 0.719049 0.387670 O\n0.718752 0.033688 0.292773 O\n0.218752 0.466312 0.707227 O\n0.607552 0.674154 0.055723 O\n0.107552 0.825846 0.944277 O\n0.392448 0.325846 0.944277 O\n0.892448 0.174154 0.055723 O\n0.870846 0.826884 0.143427 O\n0.370846 0.673116 0.856573 O\n0.129154 0.173116 0.856573 O\n0.629154 0.326884 0.143427 O\n0.781248 0.533688 0.292773 O\n0.281248 0.966312 0.707227 O\n",
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{
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{
"id": "mp-697962",
"created_at": "2022-09-04T14:43:10.688087Z",
"structure_string": "Eu6 Mg7 H26\n1.0\n2.767185 8.893571 0.000000\n-2.767185 8.893571 0.000000\n0.000000 7.007214 8.935568\nEu Mg H\n6 7 26\ndirect\n0.646498 0.646498 0.089193 Eu\n0.353502 0.353502 0.910807 Eu\n0.340192 0.340192 0.402640 Eu\n0.659808 0.659808 0.597360 Eu\n0.148161 0.148161 0.346540 Eu\n0.851839 0.851839 0.653460 Eu\n0.777406 0.777406 0.211753 Mg\n0.222594 0.222594 0.788247 Mg\n0.015963 0.015963 0.720296 Mg\n0.984037 0.984037 0.279704 Mg\n0.744440 0.255560 0.000000 Mg\n0.255560 0.744440 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.506037 0.997958 0.120489 H\n0.002042 0.493963 0.879511 H\n0.493963 0.002042 0.879511 H\n0.997958 0.506037 0.120489 H\n0.013600 0.491969 0.640193 H\n0.508031 0.986400 0.359807 H\n0.986400 0.508031 0.359807 H\n0.491969 0.013600 0.640193 H\n0.791562 0.279589 0.573537 H\n0.720411 0.208438 0.426463 H\n0.208438 0.720411 0.426463 H\n0.279589 0.791562 0.573537 H\n0.728756 0.294074 0.819903 H\n0.705926 0.271244 0.180097 H\n0.271244 0.705926 0.180097 H\n0.294074 0.728756 0.819903 H\n0.882327 0.882327 0.829426 H\n0.117673 0.117673 0.170574 H\n0.154046 0.154046 0.581459 H\n0.845954 0.845954 0.418541 H\n0.402659 0.402659 0.082560 H\n0.597341 0.597341 0.917440 H\n0.911481 0.911481 0.071135 H\n0.088519 0.088519 0.928865 H\n0.627941 0.627941 0.321284 H\n0.372059 0.372059 0.678716 H\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Eu",
"Mg",
"H"
],
"chemical_system": "Eu-H-Mg",
"density": 4.183805549670944,
"density_atomic": 0.08867436268862215,
"volume": 439.81144964015743,
"volume_molar": 6.7912986092119985,
"formula_full": "Eu6 Mg7 H26",
"formula_reduced": "Eu6Mg7H26",
"formula_anonymous": "A6B7C26",
"energy": -179.65472273999998,
"energy_per_atom": -4.606531352307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.00072274,
"band_gap": 0.4268,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 41.9972561,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.748000Z",
"spacegroup": 12
},
{
"id": "mp-1221623",
"created_at": "2022-09-04T14:43:09.935166Z",
"structure_string": "Mn3 Si6 Pd9\n1.0\n3.505084 0.000000 0.000000\n0.000000 6.531763 0.000000\n0.000000 0.068283 11.306192\nMn Si Pd\n3 6 9\ndirect\n0.500000 0.898768 0.508060 Mn\n0.500000 0.403353 0.994645 Mn\n0.500000 0.794450 0.799288 Mn\n0.000000 0.001511 0.671946 Si\n0.000000 0.506093 0.171444 Si\n0.000000 0.497019 0.830336 Si\n0.000000 0.003154 0.327041 Si\n0.500000 0.995080 0.000208 Si\n0.500000 0.489832 0.501126 Si\n0.500000 0.306827 0.301528 Pd\n0.500000 0.303328 0.699036 Pd\n0.500000 0.802890 0.196840 Pd\n0.000000 0.729806 0.997818 Pd\n0.000000 0.221716 0.497922 Pd\n0.000000 0.637115 0.628383 Pd\n0.000000 0.142289 0.127798 Pd\n0.000000 0.127308 0.872522 Pd\n0.000000 0.639660 0.374058 Pd\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"Si",
"Pd"
],
"chemical_system": "Mn-Pd-Si",
"density": 8.282590189435162,
"density_atomic": 0.0695388173125844,
"volume": 258.8482331974109,
"volume_molar": 8.660113865511741,
"formula_full": "Mn3 Si6 Pd9",
"formula_reduced": "MnSi2Pd3",
"formula_anonymous": "AB2C3",
"energy": -115.98497537,
"energy_per_atom": -6.443609742777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.41097537,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.7327545,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.882000Z",
"spacegroup": 6
}
]
}