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{
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{
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{
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"structure_string": "Tb2 Zn1 Cu1\n1.0\n3.544139 0.000000 0.000000\n0.000000 3.544139 0.000000\n0.000000 0.000000 7.050668\nTb Zn Cu\n2 1 1\ndirect\n0.500000 0.500000 0.245380 Tb\n0.500000 0.500000 0.754620 Tb\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Cu\n",
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{
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{
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"structure_string": "Na12 V4 P4 C4 O28\n1.0\n0.100765 5.380852 6.776971\n-0.100807 -5.380329 6.776557\n8.915632 0.067334 -0.000027\nNa V P C O\n12 4 4 4 28\ndirect\n0.743702 0.742973 0.000210 Na\n0.243684 0.242959 0.000160 Na\n0.493008 0.493725 0.999834 Na\n0.992921 0.993674 0.999781 Na\n0.339089 0.895070 0.161858 Na\n0.839098 0.395092 0.161894 Na\n0.645094 0.089082 0.838152 Na\n0.145070 0.589116 0.838103 Na\n0.490951 0.994601 0.499180 Na\n0.991043 0.494555 0.499244 Na\n0.744579 0.241008 0.500785 Na\n0.244556 0.741018 0.500786 Na\n0.893315 0.843345 0.279648 V\n0.093373 0.143258 0.720423 V\n0.393269 0.343475 0.279633 V\n0.593496 0.643301 0.720333 V\n0.610859 0.625880 0.343485 P\n0.110851 0.125888 0.343454 P\n0.375916 0.360922 0.656513 P\n0.875925 0.860865 0.656544 P\n0.618837 0.118051 0.163828 C\n0.118855 0.618022 0.163821 C\n0.368042 0.868868 0.836177 C\n0.868058 0.368851 0.836170 C\n0.526156 0.210770 0.070046 O\n0.026149 0.710764 0.070082 O\n0.460770 0.776190 0.929951 O\n0.960796 0.276155 0.929920 O\n0.732986 0.003529 0.112839 O\n0.233001 0.503539 0.112791 O\n0.253510 0.982999 0.887179 O\n0.753569 0.483000 0.887196 O\n0.066776 0.987142 0.249351 O\n0.566736 0.487159 0.249404 O\n0.737148 0.816760 0.750548 O\n0.237141 0.316788 0.750511 O\n0.250253 0.169194 0.249793 O\n0.750217 0.669245 0.249840 O\n0.919238 0.000216 0.750252 O\n0.419244 0.500244 0.750282 O\n0.593109 0.144272 0.305587 O\n0.093105 0.644209 0.305591 O\n0.394254 0.843150 0.694414 O\n0.894252 0.343088 0.694406 O\n0.467927 0.769095 0.358073 O\n0.967885 0.269093 0.358115 O\n0.519073 0.217916 0.641900 O\n0.019104 0.717887 0.641919 O\n0.173728 0.062694 0.498117 O\n0.673749 0.562717 0.498144 O\n0.812846 0.923887 0.501907 O\n0.312886 0.423897 0.501824 O\n",
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"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-5.920858 -0.163027 0.304178\n-0.724487 -7.320843 7.307068\n-2.087211 7.133448 3.015529\nLi Mn Co O\n14 8 2 24\ndirect\n0.750885 0.165758 0.832543 Li\n0.249175 0.167538 0.834077 Li\n0.889535 0.089666 0.441795 Li\n0.389938 0.088582 0.441232 Li\n0.610040 0.244806 0.225455 Li\n0.110497 0.243696 0.224885 Li\n0.877812 0.408330 0.082493 Li\n0.386665 0.405451 0.083900 Li\n0.613385 0.927860 0.582732 Li\n0.122233 0.924996 0.584138 Li\n0.884899 0.752161 0.758421 Li\n0.371742 0.751862 0.752495 Li\n0.628258 0.581543 0.914193 Li\n0.115129 0.581240 0.908259 Li\n0.743734 0.830236 0.165692 Mn\n0.246996 0.831360 0.167899 Mn\n0.256243 0.503091 0.500977 Mn\n0.752943 0.501942 0.498791 Mn\n0.989751 0.005114 0.995670 Mn\n0.489467 0.004947 0.994882 Mn\n0.010214 0.328272 0.671025 Mn\n0.510504 0.328370 0.671799 Mn\n0.500006 0.666650 0.333328 Co\n0.999997 0.666643 0.333333 Co\n0.173683 0.029411 0.179340 O\n0.674882 0.028420 0.179121 O\n0.826305 0.303909 0.487324 O\n0.325105 0.304909 0.487550 O\n0.692124 0.369132 0.847957 O\n0.191336 0.370546 0.848032 O\n0.307856 0.964206 0.818714 O\n0.808661 0.962799 0.818639 O\n0.684367 0.697058 0.510811 O\n0.201665 0.699354 0.531200 O\n0.798330 0.633964 0.135471 O\n0.315623 0.636253 0.155855 O\n0.454072 0.866468 0.369925 O\n0.957110 0.862504 0.370024 O\n0.545924 0.466846 0.296736 O\n0.042878 0.470815 0.296637 O\n0.932895 0.194281 0.043864 O\n0.433255 0.194351 0.043741 O\n0.067126 0.139103 0.622810 O\n0.566792 0.138912 0.622898 O\n0.960433 0.532852 0.698696 O\n0.463816 0.531635 0.700826 O\n0.536163 0.801663 0.965844 O\n0.039550 0.800497 0.967972 O\n",
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],
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"volume_molar": 5.460610543765928,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -298.09705622,
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"updated_at": "2021-11-28T01:38:27.062000Z",
"spacegroup": 2
},
{
"id": "mp-1217864",
"created_at": "2022-09-04T14:48:07.549064Z",
"structure_string": "Ta4 V4 Ni4\n1.0\n2.456475 -4.272501 0.000000\n2.456475 4.272501 0.000000\n0.000000 0.000000 8.060989\nTa V Ni\n4 4 4\ndirect\n0.324591 0.675409 0.184111 Ta\n0.660149 0.339851 0.306266 Ta\n0.660149 0.339851 0.693734 Ta\n0.324591 0.675409 0.815889 Ta\n0.840920 0.159080 0.000000 V\n0.169564 0.339924 0.500000 V\n0.660076 0.830436 0.500000 V\n0.173230 0.826770 0.500000 V\n0.000221 0.999779 0.245484 Ni\n0.000221 0.999779 0.754516 Ni\n0.836483 0.651602 0.000000 Ni\n0.348398 0.163517 0.000000 Ni\n",
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"elements": [
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],
"chemical_system": "Ni-Ta-V",
"density": 11.40686015663222,
"density_atomic": 0.07091994664991569,
"volume": 169.20486501824328,
"volume_molar": 8.491462620138842,
"formula_full": "Ta4 V4 Ni4",
"formula_reduced": "TaVNi",
"formula_anonymous": "ABC",
"energy": -109.44002419,
"energy_per_atom": -9.120002015833334,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -109.44002419,
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"updated_at": "2021-11-28T01:38:32.163000Z",
"spacegroup": 38
},
{
"id": "mp-1521937",
"created_at": "2022-09-04T14:48:07.556633Z",
"structure_string": "Ba1 Sr1 Nd1 Sb1 O6\n1.0\n0.000000 -4.311183 -4.311183\n4.311183 0.000000 -4.311183\n4.311183 -4.311183 0.000000\nBa Sr Nd Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 -0.000000 Nd\n0.500000 0.500000 0.500000 Sb\n0.732640 0.267360 0.267360 O\n0.267360 0.732640 0.732640 O\n0.732640 0.267360 0.732640 O\n0.267360 0.732640 0.267360 O\n0.732640 0.732640 0.267360 O\n0.267360 0.267360 0.732640 O\n",
"nsites": 10,
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"O"
],
"chemical_system": "Ba-Nd-O-Sb-Sr",
"density": 6.08173413536126,
"density_atomic": 0.062399431089670755,
"volume": 160.2578713518967,
"volume_molar": 9.650954591790933,
"formula_full": "Ba1 Sr1 Nd1 Sb1 O6",
"formula_reduced": "BaSrNdSbO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:38:29.684000Z",
"spacegroup": 216
}
]
}