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{
"id": "mp-1025652",
"created_at": "2022-09-04T14:46:29.005445Z",
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{
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{
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{
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{
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"structure_string": "Si1 Sn1\n1.0\n0.000000 3.034639 3.034639\n3.034639 0.000000 3.034639\n3.034639 3.034639 0.000000\nSi Sn\n1 1\ndirect\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Sn\n",
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{
"id": "mp-755881",
"created_at": "2022-09-04T14:43:41.233108Z",
"structure_string": "Ba2 Ti6 N2 O11\n1.0\n1.974796 7.705575 0.000000\n-1.974796 7.705575 0.000000\n0.000000 1.365690 9.092091\nBa Ti N O\n2 6 2 11\ndirect\n0.543020 0.543020 0.236069 Ba\n0.443933 0.443933 0.771946 Ba\n0.110879 0.110879 0.907337 Ti\n0.168334 0.168334 0.562103 Ti\n0.233592 0.233592 0.228882 Ti\n0.753660 0.753660 0.759584 Ti\n0.822328 0.822328 0.437067 Ti\n0.864589 0.864589 0.100042 Ti\n0.700795 0.700795 0.574492 N\n0.755589 0.755589 0.234271 N\n0.070337 0.070337 0.706548 O\n0.126459 0.126459 0.383180 O\n0.158905 0.158905 0.088950 O\n0.633587 0.633587 0.887935 O\n0.237941 0.237941 0.763819 O\n0.296246 0.296246 0.425235 O\n0.357940 0.357940 0.105505 O\n0.832834 0.832834 0.906050 O\n0.867714 0.867714 0.614082 O\n0.922158 0.922158 0.290034 O\n0.998088 0.998088 0.996801 O\n",
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{
"id": "mp-1020106",
"created_at": "2022-09-04T14:46:41.673725Z",
"structure_string": "Li4 B4 S8 O32\n1.0\n9.554102 0.000000 0.000000\n0.000000 7.792671 0.000000\n0.000000 0.348021 8.573364\nLi B S O\n4 4 8 32\ndirect\n0.876391 0.237587 0.465855 Li\n0.123609 0.237587 0.965855 Li\n0.331829 0.721914 0.131122 Li\n0.668171 0.721914 0.631122 Li\n0.602361 0.218555 0.982622 B\n0.397639 0.218555 0.482622 B\n0.146621 0.733250 0.603044 B\n0.853379 0.733250 0.103044 B\n0.623743 0.572275 0.985951 S\n0.376257 0.572275 0.485951 S\n0.612038 0.120892 0.678715 S\n0.387962 0.120892 0.178715 S\n0.941570 0.645710 0.402625 S\n0.058430 0.645710 0.902625 S\n0.161808 0.084377 0.621132 S\n0.838192 0.084377 0.121132 S\n0.676709 0.574571 0.828250 O\n0.323291 0.574571 0.328250 O\n0.510653 0.687257 0.018987 O\n0.489347 0.687257 0.518987 O\n0.708362 0.234129 0.595545 O\n0.291638 0.234129 0.095545 O\n0.661062 0.951197 0.724068 O\n0.338938 0.951197 0.224068 O\n0.965887 0.465059 0.435653 O\n0.034113 0.465059 0.935653 O\n0.813506 0.717780 0.461028 O\n0.186494 0.717780 0.961028 O\n0.017624 0.089934 0.571577 O\n0.982376 0.089934 0.071577 O\n0.196316 0.160344 0.766347 O\n0.803684 0.160344 0.266347 O\n0.575028 0.391311 0.039755 O\n0.424972 0.391311 0.539755 O\n0.745552 0.597314 0.103443 O\n0.254448 0.597314 0.603443 O\n0.553073 0.213372 0.820260 O\n0.446927 0.213372 0.320260 O\n0.477580 0.095721 0.582850 O\n0.522420 0.095721 0.082850 O\n0.043638 0.684817 0.725639 O\n0.956362 0.684817 0.225639 O\n0.069612 0.750751 0.454353 O\n0.930388 0.750751 0.954353 O\n0.752006 0.170958 0.987139 O\n0.247994 0.170958 0.487139 O\n0.217590 0.897786 0.629109 O\n0.782410 0.897786 0.129109 O\n",
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{
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{
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{
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{
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"volume_molar": 7.497661181946478,
"formula_full": "V2 Cr2 P4 O16 F4",
"formula_reduced": "VCrP2(O4F)2",
"formula_anonymous": "ABC2D2E8",
"energy": -218.71141228,
"energy_per_atom": -7.811121867142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.47341228,
"band_gap": 0.9783,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.208000Z",
"spacegroup": 2
},
{
"id": "mp-1244877",
"created_at": "2022-09-04T14:42:14.281825Z",
"structure_string": "Ga50 Sb50\n1.0\n12.996502 0.083887 -0.289074\n0.051844 14.470872 -0.233550\n-0.266428 -0.217999 15.114015\nGa Sb\n50 50\ndirect\n0.800627 0.250081 0.141716 Ga\n0.408181 0.600429 0.145272 Ga\n0.561254 0.495544 0.988742 Ga\n0.687697 0.338332 0.896199 Ga\n0.238874 0.364137 0.012511 Ga\n0.067511 0.616560 0.982725 Ga\n0.262321 0.917832 0.909501 Ga\n0.585089 0.300309 0.516813 Ga\n0.852965 0.225513 0.770756 Ga\n0.119537 0.705875 0.558201 Ga\n0.086530 0.640946 0.193000 Ga\n0.639395 0.197524 0.795225 Ga\n0.117440 0.287521 0.711237 Ga\n0.383122 0.712028 0.294378 Ga\n0.831274 0.136924 0.280932 Ga\n0.447676 0.765256 0.022245 Ga\n0.829164 0.949513 0.386235 Ga\n0.557191 0.960644 0.641579 Ga\n0.827946 0.757899 0.801113 Ga\n0.679529 0.835580 0.706765 Ga\n0.205325 0.835605 0.291172 Ga\n0.488021 0.040620 0.779451 Ga\n0.422513 0.277521 0.393563 Ga\n0.936579 0.403124 0.179487 Ga\n0.230842 0.499287 0.149354 Ga\n0.550284 0.040595 0.488888 Ga\n0.089580 0.483232 0.299239 Ga\n0.160567 0.986644 0.520893 Ga\n0.677794 0.181627 0.630401 Ga\n0.969934 0.409798 0.626899 Ga\n0.914673 0.654761 0.626356 Ga\n0.242325 0.519940 0.665706 Ga\n0.084364 0.046391 0.908467 Ga\n0.317596 0.814595 0.144738 Ga\n0.791512 0.979647 0.630350 Ga\n0.740027 0.442032 0.077981 Ga\n0.127675 0.072581 0.232691 Ga\n0.114817 0.874897 0.140377 Ga\n0.045660 0.434123 0.018133 Ga\n0.354044 0.983898 0.570747 Ga\n0.785096 0.060947 0.089289 Ga\n0.760504 0.328254 0.296971 Ga\n0.417442 0.170831 0.533852 Ga\n0.245462 0.849870 0.675587 Ga\n0.153712 0.395854 0.557478 Ga\n0.550632 0.665914 0.398116 Ga\n0.555508 0.307631 0.255598 Ga\n0.608906 0.296276 0.052717 Ga\n0.870525 0.907965 0.896723 Ga\n0.170705 0.680236 0.731487 Ga\n0.039905 0.918489 0.378926 Sb\n0.609730 0.658612 0.101674 Sb\n0.352305 0.505275 0.497779 Sb\n0.626757 0.066487 0.924401 Sb\n0.188724 0.669166 0.385359 Sb\n0.687221 0.670002 0.906067 Sb\n0.054111 0.263335 0.257912 Sb\n0.250079 0.003927 0.075989 Sb\n0.984597 0.623404 0.802629 Sb\n0.278172 0.584805 0.970032 Sb\n0.576047 0.112898 0.119974 Sb\n0.558312 0.835874 0.868102 Sb\n0.768046 0.369511 0.642445 Sb\n0.676891 0.485709 0.783367 Sb\n0.607800 0.133636 0.331571 Sb\n0.344196 0.984235 0.265116 Sb\n0.707155 0.436940 0.445247 Sb\n0.001670 0.541236 0.493529 Sb\n0.444600 0.242828 0.715227 Sb\n0.204044 0.171556 0.569103 Sb\n0.221777 0.430408 0.832274 Sb\n0.726005 0.641915 0.518380 Sb\n0.775909 0.108765 0.478938 Sb\n0.335389 0.749929 0.845782 Sb\n0.372711 0.212771 0.999528 Sb\n0.714417 0.871455 0.014345 Sb\n0.527978 0.913024 0.145817 Sb\n0.065929 0.840992 0.867172 Sb\n0.880582 0.304715 0.984162 Sb\n0.961488 0.157667 0.624598 Sb\n0.494404 0.428735 0.645069 Sb\n0.714987 0.677620 0.279080 Sb\n0.656932 0.867622 0.303603 Sb\n0.893206 0.574188 0.101180 Sb\n0.126630 0.036063 0.704171 Sb\n0.924205 0.259509 0.408598 Sb\n0.467910 0.873377 0.412086 Sb\n0.434396 0.396225 0.124856 Sb\n0.973451 0.418898 0.818767 Sb\n0.442023 0.794096 0.591961 Sb\n0.955827 0.726080 0.357863 Sb\n0.597778 0.661941 0.667878 Sb\n0.931235 0.980051 0.205419 Sb\n0.222073 0.363447 0.390653 Sb\n0.975593 0.784210 0.034284 Sb\n0.863252 0.095352 0.918457 Sb\n0.865159 0.811711 0.523969 Sb\n0.435206 0.356870 0.881166 Sb\n0.298967 0.088455 0.841314 Sb\n0.506380 0.473550 0.360256 Sb\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"Sb"
],
"chemical_system": "Ga-Sb",
"density": 5.596654690724856,
"density_atomic": 0.03520296041351627,
"volume": 2840.670182999858,
"volume_molar": 17.106915694760104,
"formula_full": "Ga50 Sb50",
"formula_reduced": "GaSb",
"formula_anonymous": "AB",
"energy": -349.73871029000003,
"energy_per_atom": -3.4973871029000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.13871029,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.464000Z",
"spacegroup": 1
}
]
}