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{
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"structure_string": "Li4 Mn4 O6\n1.0\n-2.655702 0.000000 4.740439\n3.544761 0.000004 4.838061\n0.000004 5.466439 0.000002\nLi Mn O\n4 4 6\ndirect\n0.818351 0.058464 0.654343 Li\n0.318350 0.058458 0.845658 Li\n0.681665 0.941537 0.154360 Li\n0.181665 0.941537 0.345639 Li\n0.232838 0.647049 0.904613 Mn\n0.732828 0.647065 0.595395 Mn\n0.267159 0.352929 0.404616 Mn\n0.767161 0.352934 0.095380 Mn\n0.500000 0.000006 0.500009 O\n0.000006 0.000003 0.999993 O\n0.393553 0.299879 0.040472 O\n0.106439 0.700132 0.540463 O\n0.893552 0.299880 0.459526 O\n0.606434 0.700127 0.959532 O\n",
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{
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"structure_string": "Li16 Fe4 O8 F8\n1.0\n0.000899 0.000465 3.660661\n3.615213 9.743776 -1.828136\n-8.164674 6.791164 -0.001217\nLi Fe O F\n16 4 8 8\ndirect\n0.564146 0.122962 0.701665 Li\n0.064149 0.122975 0.201674 Li\n0.814231 0.622994 0.951612 Li\n0.314228 0.623008 0.451608 Li\n0.690496 0.374333 0.546921 Li\n0.190486 0.374309 0.046926 Li\n0.940434 0.874352 0.796884 Li\n0.440425 0.874312 0.296892 Li\n0.132743 0.259608 0.794338 Li\n0.632731 0.259575 0.294363 Li\n0.382629 0.759628 0.044350 Li\n0.882655 0.759589 0.544347 Li\n0.122581 0.239163 0.453601 Li\n0.622578 0.239177 0.953603 Li\n0.372576 0.739146 0.703645 Li\n0.872562 0.739154 0.203651 Li\n0.502814 0.999658 0.499067 Fe\n0.252812 0.499617 0.249109 Fe\n0.002876 0.999708 0.999041 Fe\n0.752805 0.499624 0.749072 Fe\n0.661532 0.316814 0.745275 O\n0.161512 0.316755 0.245335 O\n0.911285 0.816861 0.995206 O\n0.411522 0.816816 0.495283 O\n0.594219 0.182742 0.503319 O\n0.094190 0.182695 0.003327 O\n0.844286 0.682699 0.753197 O\n0.344202 0.682742 0.253308 O\n0.041578 0.079150 0.783538 F\n0.541562 0.079134 0.283590 F\n0.291958 0.579120 0.033631 F\n0.791844 0.579133 0.533548 F\n0.211681 0.419798 0.464838 F\n0.711533 0.419747 0.964948 F\n0.461462 0.919727 0.714896 F\n0.961484 0.919724 0.214955 F\n",
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"volume": 381.1158152599977,
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"formula_full": "Li16 Fe4 O8 F8",
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"spacegroup": 12
},
{
"id": "mp-1077335",
"created_at": "2022-09-04T14:41:56.460359Z",
"structure_string": "U6\n1.0\n3.561406 4.160613 0.000000\n-3.561406 4.160613 0.000000\n0.000000 3.653785 4.226166\nU\n6\ndirect\n0.178769 0.821231 0.250000 U\n0.821231 0.178769 0.750000 U\n0.195622 0.360741 0.870062 U\n0.639259 0.804378 0.629938 U\n0.804378 0.639259 0.129938 U\n0.360741 0.195622 0.370062 U\n",
"nsites": 6,
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"elements": [
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"density": 18.935409451040684,
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"volume": 125.24354597893067,
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"formula_full": "U6",
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"energy": -66.05981717,
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"updated_at": "2021-11-28T01:35:28.984000Z",
"spacegroup": 15
},
{
"id": "mp-552651",
"created_at": "2022-09-04T14:41:56.460728Z",
"structure_string": "La2 Fe2 Se2 O3\n1.0\n4.121649 0.000272 0.000141\n0.000272 4.121679 0.000166\n2.061288 2.061364 9.489647\nLa Fe Se O\n2 2 2 3\ndirect\n0.686332 0.686336 0.627335 La\n0.313664 0.313668 0.372665 La\n0.500000 0.000000 0.000000 Fe\n0.000000 0.499998 0.000000 Fe\n0.097853 0.097851 0.804298 Se\n0.902149 0.902148 0.195702 Se\n0.500000 0.500001 0.000000 O\n0.250001 0.749999 0.500002 O\n0.750001 0.250000 0.499998 O\n",
"nsites": 9,
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"formula_full": "La2 Fe2 Se2 O3",
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"formula_anonymous": "A2B2C2D3",
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"updated_at": "2021-11-28T01:35:34.421000Z",
"spacegroup": 139
},
{
"id": "mp-1036646",
"created_at": "2022-09-04T14:41:56.477957Z",
"structure_string": "Mg14 Al1 Sn1 O16\n1.0\n4.344712 0.000000 0.000000\n0.000000 8.634387 0.000000\n0.000000 0.000000 8.794498\nMg Al Sn O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.243568 Mg\n0.500000 0.000000 0.756432 Mg\n0.500000 0.500000 0.249046 Mg\n0.500000 0.500000 0.750954 Mg\n0.500000 0.251511 0.000000 Mg\n0.500000 0.258814 0.500000 Mg\n0.500000 0.748489 0.000000 Mg\n0.500000 0.741186 0.500000 Mg\n0.000000 0.253577 0.247661 Mg\n0.000000 0.253577 0.752339 Mg\n0.000000 0.746423 0.247661 Mg\n0.000000 0.746423 0.752339 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Sn\n0.000000 0.243357 0.000000 O\n0.000000 0.273275 0.500000 O\n0.000000 0.756643 0.000000 O\n0.000000 0.726725 0.500000 O\n0.500000 0.249931 0.250298 O\n0.500000 0.249931 0.749702 O\n0.500000 0.750069 0.250298 O\n0.500000 0.750069 0.749702 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.202720 O\n0.000000 0.000000 0.797280 O\n0.000000 0.500000 0.242829 O\n0.000000 0.500000 0.757171 O\n",
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"formula_full": "Mg14 Al1 Sn1 O16",
"formula_reduced": "Mg14AlSnO16",
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{
"id": "mp-1100669",
"created_at": "2022-09-04T14:41:56.490311Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.450904 9.716158 0.000000\n-1.450904 9.716158 0.000000\n0.000000 1.056920 10.219011\nLi Mn Co O\n9 2 5 16\ndirect\n0.381523 0.381523 0.931985 Li\n0.115881 0.115881 0.802446 Li\n0.883005 0.883005 0.686833 Li\n0.622212 0.622212 0.557576 Li\n0.380475 0.380475 0.437724 Li\n0.122587 0.122587 0.319039 Li\n0.875506 0.875506 0.193463 Li\n0.620498 0.620498 0.064623 Li\n0.498072 0.498072 0.750714 Li\n0.998206 0.998206 0.993258 Mn\n0.749581 0.749581 0.875188 Mn\n0.250022 0.250022 0.622057 Co\n0.004581 0.004581 0.519563 Co\n0.750748 0.750748 0.374942 Co\n0.499514 0.499514 0.256243 Co\n0.249089 0.249089 0.128292 Co\n0.443609 0.443609 0.086319 O\n0.192832 0.192832 0.952635 O\n0.941961 0.941961 0.859345 O\n0.698678 0.698678 0.720077 O\n0.441346 0.441346 0.585681 O\n0.192383 0.192383 0.461387 O\n0.941970 0.941970 0.336830 O\n0.693760 0.693760 0.212465 O\n0.306593 0.306593 0.797539 O\n0.062462 0.062462 0.645777 O\n0.805499 0.805499 0.537387 O\n0.556869 0.556869 0.404998 O\n0.309351 0.309351 0.284666 O\n0.055203 0.055203 0.150754 O\n0.799819 0.799819 0.032233 O\n0.556163 0.556163 0.917962 O\n",
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],
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"density_atomic": 0.11106516586098723,
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 8
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{
"id": "mp-1173168",
"created_at": "2022-09-04T14:41:56.491064Z",
"structure_string": "Sr5 La5 Ta5 Ni5 O30\n1.0\n2.833018 14.820955 0.000000\n-2.833018 14.820955 0.000000\n0.000000 2.162206 7.716071\nSr La Ta Ni O\n5 5 5 5 30\ndirect\n0.501987 0.501987 0.256712 Sr\n0.899142 0.899142 0.840949 Sr\n0.303704 0.303704 0.449076 Sr\n0.895379 0.895379 0.361521 Sr\n0.503188 0.503188 0.740956 Sr\n0.697728 0.697728 0.045128 La\n0.299400 0.299400 0.945329 La\n0.105569 0.105569 0.656702 La\n0.691156 0.691156 0.576343 La\n0.099822 0.099822 0.147986 La\n0.999989 0.999989 0.002952 Ta\n0.999747 0.999747 0.499855 Ta\n0.397613 0.397613 0.105264 Ta\n0.799480 0.799480 0.700425 Ta\n0.202274 0.202274 0.302891 Ta\n0.400954 0.400954 0.599532 Ni\n0.798828 0.798828 0.198416 Ni\n0.200482 0.200482 0.801550 Ni\n0.600195 0.600195 0.400359 Ni\n0.599754 0.599754 0.900375 Ni\n0.706593 0.199352 0.580206 O\n0.984030 0.984030 0.262393 O\n0.015706 0.015706 0.734977 O\n0.199352 0.706593 0.580206 O\n0.199928 0.701561 0.009214 O\n0.104988 0.597159 0.182821 O\n0.384903 0.384903 0.871412 O\n0.413590 0.413590 0.326803 O\n0.701561 0.199928 0.009214 O\n0.597159 0.104988 0.182821 O\n0.599548 0.095357 0.620696 O\n0.504223 0.996303 0.803544 O\n0.781231 0.781231 0.478398 O\n0.813906 0.813906 0.930567 O\n0.095357 0.599548 0.620696 O\n0.996303 0.504223 0.803544 O\n0.909229 0.396556 0.397654 O\n0.005054 0.492784 0.192306 O\n0.180957 0.180957 0.079219 O\n0.218047 0.218047 0.523059 O\n0.492784 0.005054 0.192306 O\n0.396556 0.909229 0.397654 O\n0.395238 0.905675 0.799894 O\n0.285550 0.810832 0.994839 O\n0.586738 0.586738 0.662168 O\n0.618555 0.618555 0.132570 O\n0.905675 0.395238 0.799894 O\n0.810832 0.285550 0.994839 O\n0.814903 0.285111 0.401883 O\n0.285111 0.814903 0.401883 O\n",
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{
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"id": "mp-1195710",
"created_at": "2022-09-04T14:41:56.468937Z",
"structure_string": "Zr2 Zn40 Cu4\n1.0\n0.000000 7.020631 7.020631\n7.020631 0.000000 7.020631\n7.020631 7.020631 0.000000\nZr Zn Cu\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Zr\n0.567048 0.304387 0.304387 Zn\n0.304387 0.567048 0.824178 Zn\n0.304387 0.824178 0.567048 Zn\n0.824178 0.304387 0.304387 Zn\n0.304387 0.304387 0.567048 Zn\n0.567048 0.824178 0.304387 Zn\n0.824178 0.567048 0.304387 Zn\n0.304387 0.304387 0.824178 Zn\n0.304387 0.567048 0.304387 Zn\n0.824178 0.304387 0.567048 Zn\n0.567048 0.304387 0.824178 Zn\n0.304387 0.824178 0.304387 Zn\n0.682952 0.945613 0.945613 Zn\n0.945613 0.682952 0.425822 Zn\n0.945613 0.425822 0.682952 Zn\n0.425822 0.945613 0.945613 Zn\n0.945613 0.945613 0.682952 Zn\n0.682952 0.425822 0.945613 Zn\n0.425822 0.682952 0.945613 Zn\n0.945613 0.945613 0.425822 Zn\n0.945613 0.682952 0.945613 Zn\n0.425822 0.945613 0.682952 Zn\n0.682952 0.945613 0.425822 Zn\n0.945613 0.425822 0.945613 Zn\n0.859991 0.859991 0.140009 Zn\n0.140009 0.140009 0.859991 Zn\n0.859991 0.140009 0.859991 Zn\n0.140009 0.859991 0.140009 Zn\n0.140009 0.859991 0.859991 Zn\n0.859991 0.140009 0.140009 Zn\n0.390009 0.390009 0.109991 Zn\n0.109991 0.109991 0.390009 Zn\n0.390009 0.109991 0.390009 Zn\n0.109991 0.390009 0.109991 Zn\n0.109991 0.390009 0.390009 Zn\n0.390009 0.109991 0.109991 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.625000 0.125000 0.125000 Cu\n0.125000 0.625000 0.125000 Cu\n0.125000 0.125000 0.625000 Cu\n0.125000 0.125000 0.125000 Cu\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Zr",
"Zn",
"Cu"
],
"chemical_system": "Cu-Zn-Zr",
"density": 7.325146687146612,
"density_atomic": 0.06646597714088014,
"volume": 692.0834083654438,
"volume_molar": 9.060486310515792,
"formula_full": "Zr2 Zn40 Cu4",
"formula_reduced": "Zr(Zn10Cu)2",
"formula_anonymous": "AB2C20",
"energy": -89.19364843,
"energy_per_atom": -1.938992357173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.19364843,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.475000Z",
"spacegroup": 227
}
]
}