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{
"id": "mp-26267",
"created_at": "2022-09-04T14:42:38.431862Z",
"structure_string": "Li8 Cu4 P16 O48\n1.0\n9.431263 0.000000 0.000000\n0.000000 9.434133 0.000000\n0.000000 0.000000 10.133788\nLi Cu P O\n8 4 16 48\ndirect\n0.095791 0.008906 0.179367 Li\n0.904209 0.991094 0.820633 Li\n0.595791 0.991094 0.820633 Li\n0.404209 0.508906 0.320633 Li\n0.095791 0.508906 0.320633 Li\n0.404209 0.008906 0.179367 Li\n0.595791 0.491094 0.679367 Li\n0.904209 0.491094 0.679367 Li\n0.750000 0.002378 0.206487 Cu\n0.250000 0.497622 0.706487 Cu\n0.750000 0.502378 0.293513 Cu\n0.250000 0.997622 0.793513 Cu\n0.750000 0.776576 0.465970 P\n0.250000 0.723424 0.965970 P\n0.034351 0.787053 0.604622 P\n0.465649 0.787053 0.604622 P\n0.750000 0.198220 0.610750 P\n0.534351 0.212947 0.395378 P\n0.965649 0.212947 0.395378 P\n0.250000 0.223424 0.534030 P\n0.750000 0.276576 0.034030 P\n0.034351 0.287053 0.895378 P\n0.465649 0.287053 0.895378 P\n0.250000 0.301780 0.110750 P\n0.750000 0.698220 0.889250 P\n0.534351 0.712947 0.104622 P\n0.965649 0.712947 0.104622 P\n0.250000 0.801780 0.389250 P\n0.117194 0.350088 0.021024 O\n0.062390 0.881992 0.721770 O\n0.250000 0.883527 0.950471 O\n0.250000 0.898122 0.272017 O\n0.750000 0.101878 0.727983 O\n0.750000 0.116473 0.049529 O\n0.562390 0.118008 0.278230 O\n0.937610 0.118008 0.278230 O\n0.054409 0.129507 0.883717 O\n0.445591 0.129507 0.883717 O\n0.250000 0.135517 0.655886 O\n0.617194 0.149912 0.521024 O\n0.882806 0.149912 0.521024 O\n0.250000 0.144586 0.129222 O\n0.125046 0.176087 0.437665 O\n0.374954 0.176087 0.437665 O\n0.625046 0.323913 0.937665 O\n0.874954 0.323913 0.937665 O\n0.750000 0.355414 0.629222 O\n0.437610 0.881992 0.721770 O\n0.382806 0.350088 0.021024 O\n0.750000 0.364483 0.155886 O\n0.554409 0.370493 0.383717 O\n0.945591 0.370493 0.383717 O\n0.062390 0.381992 0.778230 O\n0.437610 0.381992 0.778230 O\n0.250000 0.383527 0.549529 O\n0.250000 0.398122 0.227983 O\n0.750000 0.601878 0.772017 O\n0.750000 0.616473 0.450471 O\n0.562390 0.618008 0.221770 O\n0.937610 0.618008 0.221770 O\n0.054409 0.629507 0.616283 O\n0.445591 0.629507 0.616283 O\n0.250000 0.635517 0.844114 O\n0.617194 0.649912 0.978976 O\n0.882806 0.649912 0.978976 O\n0.250000 0.644586 0.370778 O\n0.125046 0.676087 0.062335 O\n0.374954 0.676087 0.062335 O\n0.625046 0.823913 0.562335 O\n0.874954 0.823913 0.562335 O\n0.750000 0.855414 0.870778 O\n0.117194 0.850088 0.478976 O\n0.945591 0.870493 0.116283 O\n0.750000 0.864483 0.344114 O\n0.554409 0.870493 0.116283 O\n0.382806 0.850088 0.478976 O\n",
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"density_atomic": 0.08428881096853896,
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"formula_full": "Li8 Cu4 P16 O48",
"formula_reduced": "Li2Cu(PO3)4",
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"energy": -542.80466234,
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"spacegroup": 62
},
{
"id": "mp-1100650",
"created_at": "2022-09-04T14:42:38.434915Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.462086 10.613524 0.000000\n-1.462086 10.613524 0.000000\n0.000000 4.170080 9.340333\nLi Mn Co O\n9 2 5 16\ndirect\n0.633887 0.633887 0.802775 Li\n0.863671 0.863671 0.454620 Li\n0.132614 0.132614 0.054349 Li\n0.131549 0.131549 0.552849 Li\n0.369668 0.369668 0.193076 Li\n0.628718 0.628718 0.309555 Li\n0.868602 0.868602 0.940063 Li\n0.370377 0.370377 0.693817 Li\n0.251036 0.251036 0.624710 Li\n0.000745 0.000745 0.999307 Mn\n0.999424 0.999424 0.500008 Mn\n0.498932 0.498932 0.250895 Co\n0.753002 0.753002 0.857380 Co\n0.248475 0.248475 0.125974 Co\n0.501287 0.501287 0.749185 Co\n0.748471 0.748471 0.388552 Co\n0.556519 0.556519 0.022445 O\n0.810659 0.810659 0.670879 O\n0.053306 0.053306 0.294900 O\n0.054978 0.054978 0.792453 O\n0.308882 0.308882 0.402484 O\n0.555838 0.555838 0.521793 O\n0.803479 0.803479 0.168257 O\n0.307461 0.307461 0.915940 O\n0.690503 0.690503 0.573420 O\n0.946382 0.946382 0.204252 O\n0.191969 0.191969 0.846501 O\n0.192834 0.192834 0.337767 O\n0.443918 0.443918 0.976826 O\n0.692668 0.692668 0.089820 O\n0.947125 0.947125 0.706742 O\n0.443020 0.443020 0.478406 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
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{
"id": "mp-1174785",
"created_at": "2022-09-04T14:42:38.465064Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.022350 0.000000 0.000000\n1.275662 4.953860 0.000000\n0.477802 1.280054 17.047387\nLi Mn Co O\n8 2 4 14\ndirect\n0.718241 0.570026 0.927081 Li\n0.142038 0.714663 0.785576 Li\n0.564915 0.854227 0.641852 Li\n0.000840 0.993277 0.500851 Li\n0.427589 0.149157 0.356543 Li\n0.862687 0.288945 0.216848 Li\n0.285435 0.427349 0.070986 Li\n0.714529 0.571022 0.429238 Li\n0.990662 0.001104 0.999287 Mn\n0.575356 0.855757 0.145883 Mn\n0.422450 0.143141 0.854153 Co\n0.855603 0.286721 0.711619 Co\n0.283543 0.434041 0.565706 Co\n0.155701 0.708519 0.293607 Co\n0.323437 0.273306 0.958953 O\n0.799660 0.411651 0.815849 O\n0.235902 0.546811 0.671752 O\n0.631421 0.687305 0.538840 O\n0.070423 0.853899 0.383108 O\n0.485043 0.980091 0.249790 O\n0.902856 0.131835 0.105048 O\n0.043894 0.877222 0.893689 O\n0.487215 0.015344 0.751426 O\n0.952797 0.163434 0.609633 O\n0.358665 0.288934 0.476029 O\n0.805893 0.455397 0.319846 O\n0.234021 0.590850 0.186990 O\n0.669183 0.725972 0.039819 O\n",
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"density_atomic": 0.10970128787060698,
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"formula_full": "Li8 Mn2 Co4 O14",
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{
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"structure_string": "Y2 As6\n1.0\n3.012772 -5.218274 0.000000\n3.012772 5.218274 0.000000\n0.000000 0.000000 5.566368\nY As\n2 6\ndirect\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n0.186097 0.372195 0.250000 As\n0.627805 0.813903 0.250000 As\n0.186097 0.813903 0.250000 As\n0.813903 0.627805 0.750000 As\n0.372195 0.186097 0.750000 As\n0.813903 0.186097 0.750000 As\n",
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{
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"structure_string": "Zn3 Ni1\n1.0\n-1.828351 1.828351 3.946885\n1.828351 -1.828351 3.946885\n1.828351 1.828351 -3.946885\nZn Ni\n3 1\ndirect\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Ni\n",
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{
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{
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{
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{
"id": "mp-760214",
"created_at": "2022-09-04T14:42:38.473977Z",
"structure_string": "Li12 Mn2 Fe4 O12\n1.0\n-0.000027 -1.746361 2.796722\n3.179767 13.029650 6.175741\n-5.600304 2.289213 -0.509479\nLi Mn Fe O\n12 2 4 12\ndirect\n0.993579 0.302316 0.685259 Li\n0.994864 0.801775 0.187739 Li\n0.635512 0.311342 0.959826 Li\n0.636952 0.810912 0.462161 Li\n0.970924 0.143776 0.795311 Li\n0.970211 0.644169 0.294951 Li\n0.659245 0.469090 0.852517 Li\n0.659998 0.968986 0.352418 Li\n0.326293 0.133309 0.516692 Li\n0.325363 0.633883 0.015892 Li\n0.304190 0.479178 0.131648 Li\n0.304816 0.979454 0.630970 Li\n0.316200 0.807241 0.824795 Mn\n0.313819 0.305695 0.323025 Mn\n0.648053 0.140145 0.153080 Fe\n0.646862 0.639703 0.652592 Fe\n0.982896 0.473573 0.494680 Fe\n0.983132 0.972637 0.995022 Fe\n0.506192 0.374239 0.638860 O\n0.509102 0.873680 0.142164 O\n0.123086 0.239301 0.006450 O\n0.124376 0.739085 0.508400 O\n0.836298 0.205134 0.465140 O\n0.835847 0.705513 0.964250 O\n0.794703 0.407644 0.183917 O\n0.795078 0.907907 0.683634 O\n0.169019 0.039211 0.300081 O\n0.168798 0.539370 0.800150 O\n0.460109 0.073336 0.848136 O\n0.460651 0.573870 0.347092 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 3.583281811787899,
"density_atomic": 0.10638082575252325,
"volume": 282.00570721071347,
"volume_molar": 5.660926879820878,
"formula_full": "Li12 Mn2 Fe4 O12",
"formula_reduced": "Li6Mn(FeO3)2",
"formula_anonymous": "AB2C6D6",
"energy": -191.36240973,
"energy_per_atom": -6.378746991,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.75840973,
"band_gap": 2.4557,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.928000Z",
"spacegroup": 12
},
{
"id": "mp-1094438",
"created_at": "2022-09-04T14:42:38.509143Z",
"structure_string": "Mg4 Zn2\n1.0\n1.546306 -2.678281 0.000000\n1.546306 2.678281 0.000000\n0.000000 0.000000 14.582468\nMg Zn\n4 2\ndirect\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.316792 Mg\n0.666667 0.333333 0.000000 Mg\n0.666667 0.333333 0.683208 Mg\n0.000000 0.000000 0.158616 Zn\n0.000000 0.000000 0.841384 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 3.1350445138262915,
"density_atomic": 0.0496750875494052,
"volume": 120.78489029400498,
"volume_molar": 12.12306018386093,
"formula_full": "Mg4 Zn2",
"formula_reduced": "Mg2Zn",
"formula_anonymous": "AB2",
"energy": -8.9253882,
"energy_per_atom": -1.4875647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.9253882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006754,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.686000Z",
"spacegroup": 187
}
]
}