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{
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{
"id": "mp-1208270",
"created_at": "2022-09-04T14:48:21.294664Z",
"structure_string": "Th2 Cu1 P2 O1\n1.0\n3.408006 0.000000 0.000000\n0.000000 3.408006 0.000000\n0.000000 0.000000 14.153912\nTh Cu P O\n2 1 2 1\ndirect\n0.500000 0.500000 0.650511 Th\n0.500000 0.500000 0.349489 Th\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.151984 P\n0.500000 0.500000 0.848016 P\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "Sr2 Mn2 Sb4\n1.0\n4.417009 0.000000 0.000000\n0.000000 4.417009 0.000000\n0.000000 0.000000 11.720089\nSr Mn Sb\n2 2 4\ndirect\n0.000000 0.500000 0.233052 Sr\n0.500000 0.000000 0.766948 Sr\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.641093 Sb\n0.500000 0.000000 0.358907 Sb\n",
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},
{
"id": "mp-1111087",
"created_at": "2022-09-04T14:47:17.719916Z",
"structure_string": "Na2 Ru1 Au1 F6\n1.0\n0.000000 4.399112 4.399112\n4.399112 0.000000 4.399112\n4.399112 4.399112 0.000000\nNa Ru Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Au\n0.230212 0.230212 0.769788 F\n0.230212 0.769788 0.769788 F\n0.769788 0.769788 0.230212 F\n0.230212 0.769788 0.230212 F\n0.769788 0.230212 0.769788 F\n0.769788 0.230212 0.230212 F\n",
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"volume": 170.26487073616113,
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"formula_full": "Na2 Ru1 Au1 F6",
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},
{
"id": "mp-763652",
"created_at": "2022-09-04T14:47:17.743890Z",
"structure_string": "Fe13 Cu5 O24\n1.0\n0.027820 -4.188594 -4.310424\n0.000590 4.231310 -4.349005\n12.684489 -0.067720 4.289903\nFe Cu O\n13 5 24\ndirect\n0.993699 0.006811 0.002610 Fe\n0.589412 0.077036 0.164080 Fe\n0.124235 0.378969 0.250799 Fe\n0.120080 0.873400 0.247690 Fe\n0.662197 0.654998 0.336645 Fe\n0.457744 0.210555 0.419745 Fe\n0.269188 0.764071 0.499657 Fe\n0.792282 0.041831 0.583380 Fe\n0.314708 0.319469 0.666885 Fe\n0.125282 0.872813 0.747223 Fe\n0.921414 0.427609 0.830301 Fe\n0.462481 0.209094 0.918147 Fe\n0.459423 0.703825 0.915905 Fe\n0.790415 0.540818 0.083005 Cu\n0.292081 0.541595 0.082956 Cu\n0.957792 0.210823 0.417365 Cu\n0.791655 0.541888 0.584079 Cu\n0.625982 0.872039 0.749510 Cu\n0.559676 0.285976 0.075851 O\n0.538980 0.774987 0.076123 O\n0.043853 0.308098 0.090026 O\n0.024286 0.800207 0.090206 O\n0.355816 0.621243 0.244551 O\n0.900957 0.636949 0.260824 O\n0.360801 0.122060 0.254028 O\n0.895179 0.135678 0.256428 O\n0.234107 0.461250 0.411216 O\n0.205216 0.978555 0.409009 O\n0.684836 0.956010 0.424601 O\n0.707669 0.435224 0.422204 O\n0.530515 0.263883 0.578587 O\n0.013460 0.289504 0.576468 O\n0.571063 0.794504 0.590923 O\n0.052392 0.819969 0.588284 O\n0.876342 0.647209 0.745358 O\n0.898312 0.127028 0.742619 O\n0.378184 0.103255 0.756937 O\n0.349637 0.622851 0.755609 O\n0.222513 0.960117 0.912259 O\n0.688008 0.946452 0.909591 O\n0.680992 0.447825 0.905712 O\n0.227134 0.463520 0.922602 O\n",
"nsites": 42,
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"density": 5.121300253419489,
"density_atomic": 0.09072840779508697,
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"formula_full": "Fe13 Cu5 O24",
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{
"id": "mp-1200009",
"created_at": "2022-09-04T14:47:17.689995Z",
"structure_string": "Yb2 Cl6 O26\n1.0\n6.874329 0.000000 0.000000\n1.882765 7.994999 0.000000\n2.598967 1.887146 9.469646\nYb Cl O\n2 6 26\ndirect\n0.360481 0.335584 0.320794 Yb\n0.639519 0.664416 0.679206 Yb\n0.709443 0.900625 0.305414 Cl\n0.290557 0.099375 0.694586 Cl\n0.199633 0.682907 0.521683 Cl\n0.800367 0.317093 0.478317 Cl\n0.766686 0.333787 0.992070 Cl\n0.233314 0.666213 0.007930 Cl\n0.623692 0.815609 0.230622 O\n0.376308 0.184391 0.769378 O\n0.566020 0.060362 0.332160 O\n0.433980 0.939638 0.667840 O\n0.731550 0.792694 0.443098 O\n0.268450 0.207306 0.556902 O\n0.905946 0.941067 0.228337 O\n0.094054 0.058933 0.771663 O\n0.185359 0.861610 0.465335 O\n0.814641 0.138390 0.534665 O\n0.228114 0.589706 0.408702 O\n0.771886 0.410294 0.591298 O\n0.012489 0.647353 0.627080 O\n0.987511 0.352647 0.372920 O\n0.370498 0.616908 0.593121 O\n0.629502 0.383092 0.406879 O\n0.972655 0.282903 0.015496 O\n0.027345 0.717097 0.984504 O\n0.691760 0.203308 0.959022 O\n0.308240 0.796692 0.040978 O\n0.766080 0.486185 0.876669 O\n0.233920 0.513815 0.123331 O\n0.632928 0.391055 0.120413 O\n0.367072 0.608945 0.879587 O\n0.729987 0.856271 0.806914 O\n0.270013 0.143729 0.193086 O\n",
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"elements": [
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],
"chemical_system": "Cl-O-Yb",
"density": 3.1100996574615496,
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"volume": 520.4541445322221,
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"formula_full": "Yb2 Cl6 O26",
"formula_reduced": "YbCl3O13",
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"energy": -164.99423876999998,
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{
"id": "mp-1055905",
"created_at": "2022-09-04T14:47:17.693313Z",
"structure_string": "Fe28 Se12\n1.0\n5.954170 0.000327 0.324836\n0.000808 7.838986 0.001983\n6.651464 0.003819 12.588856\nFe Se\n28 12\ndirect\n0.724468 0.498738 0.195804 Fe\n0.165140 0.409305 0.012577 Fe\n0.446363 0.249956 0.317103 Fe\n0.182795 0.088569 0.497346 Fe\n0.805143 0.503604 0.689940 Fe\n0.532858 0.249702 0.823074 Fe\n0.467142 0.750298 0.176926 Fe\n0.052921 0.750113 0.589929 Fe\n0.275627 0.998138 0.804209 Fe\n0.553637 0.750044 0.682897 Fe\n0.275532 0.501262 0.804196 Fe\n0.947079 0.249887 0.410071 Fe\n0.070292 0.250135 0.694376 Fe\n0.805465 0.996730 0.689982 Fe\n0.194857 0.496396 0.310060 Fe\n0.929708 0.749865 0.305624 Fe\n0.817205 0.911431 0.502654 Fe\n0.194535 0.003270 0.310018 Fe\n0.817062 0.588293 0.502515 Fe\n0.834860 0.590695 0.987423 Fe\n0.165551 0.089217 0.012475 Fe\n0.013741 0.749777 0.788532 Fe\n0.252919 0.749760 0.909701 Fe\n0.986259 0.250223 0.211468 Fe\n0.724373 0.001862 0.195791 Fe\n0.834449 0.910783 0.987525 Fe\n0.182938 0.411707 0.497485 Fe\n0.747081 0.250240 0.090299 Fe\n0.980302 0.750462 0.111502 Se\n0.244037 0.750122 0.391335 Se\n0.594465 0.540025 0.880091 Se\n0.697294 0.467832 0.370503 Se\n0.405535 0.459975 0.119909 Se\n0.755963 0.249878 0.608665 Se\n0.302706 0.532168 0.629497 Se\n0.698135 0.031906 0.370324 Se\n0.594941 0.959165 0.879988 Se\n0.405059 0.040835 0.120012 Se\n0.019698 0.249538 0.888498 Se\n0.301865 0.968094 0.629676 Se\n",
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{
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"structure_string": "Cs1 Nb2 S4\n1.0\n-1.735922 -3.007430 0.000008\n-3.471845 0.000000 0.000000\n0.000000 0.000178 -17.157669\nCs Nb S\n1 2 4\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000048 0.999976 0.747875 Nb\n0.999952 0.000024 0.252125 Nb\n0.333392 0.333304 0.657172 S\n0.666608 0.666696 0.342828 S\n0.666608 0.666696 0.165123 S\n0.333392 0.333304 0.834877 S\n",
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{
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{
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{
"id": "mp-1213665",
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"structure_string": "Eu16 Sb24\n1.0\n6.423661 0.000000 0.000000\n0.000000 13.146611 0.000000\n0.000000 13.118540 14.922412\nEu Sb\n16 24\ndirect\n0.950674 0.000000 0.750000 Eu\n0.049326 0.000000 0.250000 Eu\n0.550442 0.753268 0.751048 Eu\n0.449558 0.246732 0.248952 Eu\n0.550442 0.246732 0.748952 Eu\n0.449558 0.753268 0.251048 Eu\n0.930483 0.500000 0.750000 Eu\n0.069517 0.500000 0.250000 Eu\n0.751045 0.874073 0.002808 Eu\n0.248955 0.125927 0.997192 Eu\n0.751045 0.125927 0.497192 Eu\n0.248955 0.874073 0.502808 Eu\n0.745310 0.625072 0.501210 Eu\n0.254690 0.374928 0.498790 Eu\n0.745310 0.374928 0.998790 Eu\n0.254690 0.625072 0.001210 Eu\n0.938235 0.866017 0.160626 Sb\n0.061765 0.133983 0.839374 Sb\n0.938235 0.133983 0.339374 Sb\n0.061765 0.866017 0.660626 Sb\n0.748061 0.699356 0.929042 Sb\n0.251939 0.300644 0.070958 Sb\n0.748061 0.300644 0.570958 Sb\n0.251939 0.699356 0.429042 Sb\n0.754852 0.809479 0.569728 Sb\n0.245148 0.190521 0.430272 Sb\n0.754852 0.190521 0.930272 Sb\n0.245148 0.809479 0.069728 Sb\n0.431474 0.932957 0.847222 Sb\n0.568526 0.067043 0.152778 Sb\n0.431474 0.067043 0.652778 Sb\n0.568526 0.932957 0.347222 Sb\n0.914494 0.391039 0.149307 Sb\n0.085506 0.608961 0.850693 Sb\n0.914494 0.608961 0.350693 Sb\n0.085506 0.391039 0.649307 Sb\n0.415635 0.559352 0.656046 Sb\n0.584365 0.440648 0.343954 Sb\n0.415635 0.440648 0.843954 Sb\n0.584365 0.559352 0.156046 Sb\n",
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{
"id": "mp-867926",
"created_at": "2022-09-04T14:47:17.743233Z",
"structure_string": "Li1 In1 Pd2\n1.0\n0.000000 3.181057 3.181057\n3.181057 0.000000 3.181057\n3.181057 3.181057 0.000000\nLi In Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"In",
"Pd"
],
"chemical_system": "In-Li-Pd",
"density": 8.63036944369173,
"density_atomic": 0.0621320441706943,
"volume": 64.37901816027279,
"volume_molar": 9.692487733793977,
"formula_full": "Li1 In1 Pd2",
"formula_reduced": "LiInPd2",
"formula_anonymous": "ABC2",
"energy": -17.39578032,
"energy_per_atom": -4.34894508,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.39578032,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.597000Z",
"spacegroup": 225
},
{
"id": "mp-774685",
"created_at": "2022-09-04T14:47:17.758266Z",
"structure_string": "Li6 Mn10 Fe2 O24\n1.0\n4.313916 4.147783 0.000000\n-4.313916 4.147783 0.000000\n0.000000 3.930372 12.401723\nLi Mn Fe O\n6 10 2 24\ndirect\n0.953127 0.717320 0.082732 Li\n0.384724 0.615276 0.250000 Li\n0.282680 0.046873 0.417268 Li\n0.717320 0.953127 0.582732 Li\n0.615276 0.384724 0.750000 Li\n0.046873 0.282680 0.917268 Li\n0.500000 0.000000 0.000000 Mn\n0.166040 0.165036 0.167066 Mn\n0.663177 0.167234 0.168192 Mn\n0.834964 0.833960 0.332934 Mn\n0.832766 0.336823 0.331808 Mn\n0.000000 0.500000 0.500000 Mn\n0.167234 0.663177 0.668192 Mn\n0.165036 0.166040 0.667066 Mn\n0.833960 0.834964 0.832934 Mn\n0.336823 0.832766 0.831808 Mn\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.275049 0.228288 0.009356 O\n0.721391 0.240557 0.009045 O\n0.427498 0.381729 0.161620 O\n0.442965 0.934905 0.155571 O\n0.891003 0.396981 0.176835 O\n0.900334 0.949460 0.174357 O\n0.050540 0.099666 0.325643 O\n0.603019 0.108997 0.323165 O\n0.618271 0.572502 0.338380 O\n0.065095 0.557035 0.344429 O\n0.771712 0.724951 0.490644 O\n0.759443 0.278609 0.490955 O\n0.228288 0.275049 0.509356 O\n0.240557 0.721391 0.509045 O\n0.934905 0.442965 0.655571 O\n0.381729 0.427498 0.661620 O\n0.949460 0.900334 0.674357 O\n0.396981 0.891003 0.676835 O\n0.099666 0.050540 0.825643 O\n0.108997 0.603019 0.823165 O\n0.572502 0.618271 0.838380 O\n0.557035 0.065095 0.844429 O\n0.724951 0.771712 0.990644 O\n0.278609 0.759443 0.990955 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.065929552375744,
"density_atomic": 0.09463451402440196,
"volume": 443.81270864000106,
"volume_molar": 6.363577625016558,
"formula_full": "Li6 Mn10 Fe2 O24",
"formula_reduced": "Li3Mn5FeO12",
"formula_anonymous": "AB3C5D12",
"energy": -323.85218355,
"energy_per_atom": -7.710766275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.17218355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.0027372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.333000Z",
"spacegroup": 15
}
]
}