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{
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{
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"structure_string": "Dy2 Nb2 O8\n1.0\n-2.626351 2.626351 5.561705\n2.626351 -2.626351 5.561705\n2.626351 2.626351 -5.561705\nDy Nb O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Dy\n0.750000 0.250000 0.500000 Dy\n0.493619 0.493619 0.000000 Nb\n0.243619 0.743619 0.500000 Nb\n0.986721 0.406713 0.076534 O\n0.330179 0.910187 0.923466 O\n0.763279 0.843287 0.423466 O\n0.419821 0.339813 0.576534 O\n0.660187 0.236721 0.080008 O\n0.156713 0.580179 0.919992 O\n0.089813 0.013279 0.419992 O\n0.593287 0.669821 0.580008 O\n",
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{
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"structure_string": "Sr4 Co4 O10\n1.0\n5.430223 0.000000 0.000000\n-0.143003 5.557949 0.000000\n-2.646138 -2.757823 8.085725\nSr Co O\n4 4 10\ndirect\n0.379867 0.876785 0.777221 Sr\n0.104599 0.600859 0.223033 Sr\n0.879134 0.400005 0.777342 Sr\n0.602475 0.123640 0.222398 Sr\n0.276313 0.184328 0.497969 Co\n0.988490 0.000125 0.999796 Co\n0.776097 0.814797 0.501711 Co\n0.489327 0.500894 0.000885 Co\n0.330591 0.392882 0.708385 O\n0.618816 0.607233 0.290096 O\n0.130327 0.865241 0.500049 O\n0.119265 0.173451 0.281552 O\n0.751720 0.761313 0.008761 O\n0.253859 0.747193 0.010029 O\n0.837518 0.829051 0.719664 O\n0.727042 0.257212 0.989863 O\n0.630158 0.128936 0.499741 O\n0.228401 0.236055 0.991504 O\n",
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{
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"structure_string": "Y1 Hf1 Mg14\n1.0\n6.516349 0.000000 -0.000000\n-3.258174 5.643323 -0.000000\n-0.000000 0.000000 10.250882\nY Hf Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 Y\n0.166667 0.333333 0.625000 Hf\n0.173043 0.836521 0.125000 Mg\n0.168518 0.834258 0.625000 Mg\n0.663479 0.326957 0.125000 Mg\n0.665742 0.331482 0.625000 Mg\n0.663479 0.836521 0.125000 Mg\n0.665742 0.834258 0.625000 Mg\n0.333321 0.166679 0.380522 Mg\n0.333321 0.166679 0.869478 Mg\n0.333321 0.666644 0.380522 Mg\n0.333321 0.666644 0.869478 Mg\n0.833356 0.166679 0.380522 Mg\n0.833356 0.166679 0.869478 Mg\n0.833333 0.666667 0.373269 Mg\n0.833333 0.666667 0.876731 Mg\n",
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{
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"structure_string": "Li1 In2 Pd1\n1.0\n0.000000 3.319797 3.319797\n3.319797 0.000000 3.319797\n3.319797 3.319797 0.000000\nLi In Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n0.500000 0.500000 0.500000 Pd\n",
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{
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"structure_string": "Dy1 Mo6 Se8\n1.0\n4.824526 -4.765608 0.000000\n4.824526 4.765608 0.000000\n0.117115 0.000000 6.780365\nDy Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Dy\n0.766153 0.576956 0.441236 Mo\n0.441236 0.766153 0.576956 Mo\n0.576956 0.441236 0.766153 Mo\n0.233847 0.423044 0.558764 Mo\n0.558764 0.233847 0.423044 Mo\n0.423044 0.558764 0.233847 Mo\n0.763347 0.763347 0.763347 Se\n0.236653 0.236653 0.236653 Se\n0.244223 0.630035 0.877534 Se\n0.877534 0.244223 0.630035 Se\n0.630035 0.877534 0.244223 Se\n0.755777 0.369965 0.122466 Se\n0.122466 0.755777 0.369965 Se\n0.369965 0.122466 0.755777 Se\n",
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"structure_string": "Pr4 Sc4 O12\n1.0\n5.643130 0.000000 0.000000\n0.000000 5.855536 0.000000\n0.000000 0.000000 8.111865\nPr Sc O\n4 4 12\ndirect\n0.985229 0.054550 0.750000 Pr\n0.514771 0.554550 0.750000 Pr\n0.485229 0.445450 0.250000 Pr\n0.014771 0.945450 0.250000 Pr\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.699914 0.299438 0.556433 O\n0.893429 0.539454 0.250000 O\n0.800086 0.799438 0.943567 O\n0.106571 0.460546 0.750000 O\n0.300086 0.700562 0.056433 O\n0.199914 0.200562 0.443567 O\n0.800086 0.799438 0.556433 O\n0.393429 0.960546 0.750000 O\n0.300086 0.700562 0.443567 O\n0.199914 0.200562 0.056433 O\n0.699914 0.299438 0.943567 O\n0.606571 0.039454 0.250000 O\n",
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{
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"structure_string": "Mn3 Zn2 As2 O12\n1.0\n0.000000 3.005518 0.000000\n0.183950 0.000000 7.520093\n12.212695 -1.502759 -2.949460\nMn Zn As O\n3 2 2 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.582424 0.326579 0.164849 Mn\n0.417576 0.673421 0.835151 Mn\n0.209469 0.378425 0.418939 Zn\n0.790531 0.621575 0.581061 Zn\n0.394387 0.161100 0.788774 As\n0.605613 0.838900 0.211227 As\n0.418309 0.381817 0.836618 O\n0.581691 0.618183 0.163382 O\n0.854426 0.081766 0.708852 O\n0.145574 0.918234 0.291148 O\n0.029847 0.256320 0.059694 O\n0.970153 0.743680 0.940306 O\n0.246003 0.652947 0.492006 O\n0.753997 0.347053 0.507994 O\n0.558416 0.978895 0.116831 O\n0.441584 0.021105 0.883169 O\n0.131814 0.339632 0.263628 O\n0.868186 0.660368 0.736372 O\n",
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"structure_string": "K4 Mn2 H16 S4 O23\n1.0\n7.950876 0.000000 0.000000\n1.295983 8.000330 0.000000\n0.578942 0.549001 9.724105\nK Mn H S O\n4 2 16 4 23\ndirect\n0.392515 0.909023 0.749639 K\n0.909901 0.419752 0.727145 K\n0.088396 0.591981 0.256139 K\n0.581713 0.100390 0.228492 K\n0.996987 0.001568 0.992695 Mn\n0.505872 0.504521 0.500532 Mn\n0.971556 0.905993 0.699244 H\n0.921137 0.922088 0.284224 H\n0.337588 0.829017 0.380490 H\n0.440101 0.736886 0.258965 H\n0.344680 0.766669 0.032587 H\n0.228772 0.654106 0.965600 H\n0.167225 0.664310 0.621277 H\n0.265538 0.558391 0.739619 H\n0.731441 0.435971 0.257771 H\n0.826395 0.335318 0.378659 H\n0.774717 0.348069 0.028825 H\n0.657987 0.239708 0.957494 H\n0.557237 0.255981 0.742795 H\n0.661028 0.182085 0.613034 H\n0.064631 0.070013 0.706890 H\n0.058897 0.043890 0.300387 H\n0.739870 0.767248 0.610527 S\n0.732563 0.738670 0.114334 S\n0.261611 0.262228 0.888438 S\n0.243568 0.245413 0.393802 S\n0.996257 0.996070 0.760220 O\n0.828478 0.831248 0.007847 O\n0.771388 0.784788 0.253440 O\n0.937923 0.756664 0.602025 O\n0.544852 0.788148 0.097885 O\n0.688820 0.717861 0.757607 O\n0.228962 0.766218 0.999418 O\n0.710789 0.617419 0.527284 O\n0.371813 0.716100 0.345793 O\n0.283807 0.630574 0.655507 O\n0.785311 0.554420 0.103310 O\n0.212743 0.445964 0.904661 O\n0.712537 0.359528 0.339310 O\n0.631173 0.285164 0.661392 O\n0.772208 0.236851 0.994297 O\n0.346435 0.334229 0.479701 O\n0.281633 0.292847 0.247151 O\n0.450625 0.209333 0.900736 O\n0.058525 0.296944 0.431286 O\n0.215650 0.222285 0.750633 O\n0.170141 0.166227 0.996333 O\n0.293434 0.060431 0.421295 O\n0.993773 0.995996 0.234570 O\n",
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"Al",
"Co",
"Ge"
],
"chemical_system": "Al-Co-Er-Ge",
"density": 7.649519724274315,
"density_atomic": 0.0526852231197628,
"volume": 170.82588754614198,
"volume_molar": 11.4304171139422,
"formula_full": "Er3 Al3 Co1 Ge2",
"formula_reduced": "Er3Al3CoGe2",
"formula_anonymous": "AB2C3D3",
"energy": -47.93589544,
"energy_per_atom": -5.326210604444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.93589544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.502000Z",
"spacegroup": 189
},
{
"id": "mp-776202",
"created_at": "2022-09-04T14:39:07.325210Z",
"structure_string": "Cr2 Fe3 Sb1 P6 O24\n1.0\n7.405792 -4.333160 0.000000\n7.405792 4.333160 0.000000\n4.870443 0.000000 7.064051\nCr Fe Sb P O\n2 3 1 6 24\ndirect\n0.995822 0.995822 0.995822 Cr\n0.501762 0.501762 0.501762 Cr\n0.853579 0.853579 0.853579 Fe\n0.643724 0.643724 0.643724 Fe\n0.355500 0.355500 0.355500 Fe\n0.143876 0.143876 0.143876 Sb\n0.253508 0.546745 0.950888 P\n0.745636 0.459970 0.049242 P\n0.459970 0.049242 0.745636 P\n0.049242 0.745636 0.459970 P\n0.950888 0.253508 0.546745 P\n0.546745 0.950888 0.253508 P\n0.899533 0.685104 0.485368 O\n0.685104 0.485368 0.899533 O\n0.940662 0.089749 0.739191 O\n0.485368 0.899533 0.685104 O\n0.990375 0.182794 0.388964 O\n0.753229 0.407019 0.556007 O\n0.739191 0.940662 0.089749 O\n0.556007 0.753229 0.407019 O\n0.818783 0.609910 0.008695 O\n0.407019 0.556007 0.753229 O\n0.911429 0.254347 0.068622 O\n0.609910 0.008695 0.818783 O\n0.388964 0.990375 0.182794 O\n0.089749 0.739191 0.940662 O\n0.592975 0.438064 0.252830 O\n0.182794 0.388964 0.990375 O\n0.438064 0.252830 0.592975 O\n0.254347 0.068622 0.911429 O\n0.252830 0.592975 0.438064 O\n0.008695 0.818783 0.609910 O\n0.497034 0.109064 0.319995 O\n0.068622 0.911429 0.254347 O\n0.319995 0.497034 0.109064 O\n0.109064 0.319995 0.497034 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Cr",
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Cr-Fe-O-P-Sb",
"density": 3.527502698279455,
"density_atomic": 0.07940401145998474,
"volume": 453.3775981600378,
"volume_molar": 7.584176982084624,
"formula_full": "Cr2 Fe3 Sb1 P6 O24",
"formula_reduced": "Cr2Fe3Sb(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -284.18524031000004,
"energy_per_atom": -7.894034453055557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.93124031,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.9437991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.452000Z",
"spacegroup": 146
}
]
}