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{
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{
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{
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"structure_string": "Li2 V6 Cr2 O16\n1.0\n5.351180 0.000000 0.000000\n-1.798581 5.758856 0.000000\n-2.522353 -2.217844 9.902902\nLi V Cr O\n2 6 2 16\ndirect\n0.251823 0.877177 0.246938 Li\n0.745199 0.626093 0.747982 Li\n0.656953 0.191834 0.118457 V\n0.848867 0.550447 0.380391 V\n0.169947 0.946182 0.623357 V\n0.330995 0.305733 0.880037 V\n0.638557 0.694444 0.122273 V\n0.868589 0.064750 0.381561 V\n0.127500 0.437477 0.624223 Cr\n0.364170 0.810793 0.876644 Cr\n0.400341 0.769419 0.687005 O\n0.633946 0.151280 0.942141 O\n0.897419 0.534238 0.199273 O\n0.136810 0.888276 0.434816 O\n0.397955 0.279579 0.700162 O\n0.629083 0.640004 0.938710 O\n0.908447 0.019576 0.192838 O\n0.116786 0.393414 0.431087 O\n0.861443 0.612496 0.562065 O\n0.097837 0.970361 0.800281 O\n0.366415 0.352721 0.060852 O\n0.599300 0.729651 0.302464 O\n0.873251 0.093228 0.557167 O\n0.094901 0.480549 0.812761 O\n0.380454 0.865039 0.073537 O\n0.603010 0.215236 0.302976 O\n",
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{
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"structure_string": "Na2 Ga1 Ag1 F6\n1.0\n0.000000 4.278336 4.278336\n4.278336 0.000000 4.278336\n4.278336 4.278336 0.000000\nNa Ga Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.776479 0.223521 0.223521 F\n0.223521 0.223521 0.776479 F\n0.223521 0.776479 0.776479 F\n0.223521 0.776479 0.223521 F\n0.776479 0.223521 0.776479 F\n0.776479 0.776479 0.223521 F\n",
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{
"id": "mp-1048964",
"created_at": "2022-09-04T14:43:21.157600Z",
"structure_string": "Ca6 Cr12 O24\n1.0\n3.115969 -5.397016 0.000000\n3.115969 5.397016 0.000000\n0.000000 0.000000 15.366012\nCa Cr O\n6 12 24\ndirect\n0.666667 0.333333 0.955459 Ca\n0.333333 0.666667 0.623346 Ca\n0.333333 0.666667 0.997278 Ca\n0.000000 0.000000 0.289707 Ca\n0.666667 0.333333 0.712522 Ca\n0.333333 0.666667 0.374426 Ca\n0.167043 0.832957 0.830256 Cr\n0.167043 0.334086 0.830256 Cr\n0.833746 0.166254 0.500704 Cr\n0.665914 0.832957 0.830256 Cr\n0.000000 0.000000 0.666235 Cr\n0.833746 0.667491 0.500704 Cr\n0.504032 0.495968 0.169833 Cr\n0.332509 0.166254 0.500704 Cr\n0.991935 0.495968 0.169833 Cr\n0.666667 0.333333 0.336851 Cr\n0.504032 0.008065 0.169833 Cr\n0.000000 0.000000 0.047358 Cr\n0.485051 0.970102 0.897115 O\n0.333333 0.666667 0.764867 O\n0.029898 0.514949 0.897115 O\n0.485051 0.514949 0.897115 O\n0.860420 0.139580 0.754370 O\n0.141884 0.283768 0.576113 O\n0.279161 0.139580 0.754370 O\n0.000000 0.000000 0.911917 O\n0.716232 0.858116 0.576113 O\n0.000000 0.000000 0.434049 O\n0.860420 0.720839 0.754370 O\n0.141884 0.858116 0.576113 O\n0.524297 0.475703 0.423147 O\n0.806834 0.613669 0.246307 O\n0.951407 0.475703 0.423147 O\n0.666667 0.333333 0.565942 O\n0.666667 0.333333 0.104233 O\n0.386331 0.193166 0.246307 O\n0.524297 0.048593 0.423147 O\n0.806834 0.193166 0.246307 O\n0.166008 0.833992 0.097908 O\n0.333333 0.666667 0.228677 O\n0.667985 0.833992 0.097908 O\n0.166008 0.332015 0.097908 O\n",
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{
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{
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{
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"structure_string": "Ca18 Mn8 Bi18\n1.0\n4.767852 0.000000 0.000000\n0.000000 12.608495 0.000000\n0.000000 0.000000 22.428389\nCa Mn Bi\n18 8 18\ndirect\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.881073 0.235422 Ca\n0.000000 0.118927 0.764578 Ca\n0.000000 0.381073 0.264578 Ca\n0.000000 0.618927 0.735422 Ca\n0.500000 0.715634 0.103545 Ca\n0.500000 0.284366 0.896455 Ca\n0.500000 0.215634 0.396455 Ca\n0.500000 0.784366 0.603545 Ca\n0.000000 0.938396 0.409124 Ca\n0.000000 0.061604 0.590876 Ca\n0.000000 0.438396 0.090876 Ca\n0.000000 0.561604 0.909124 Ca\n0.000000 0.637196 0.362362 Ca\n0.000000 0.362804 0.637638 Ca\n0.000000 0.137196 0.137638 Ca\n0.000000 0.862804 0.862362 Ca\n0.500000 0.720744 0.954939 Mn\n0.500000 0.279256 0.045061 Mn\n0.500000 0.220744 0.545061 Mn\n0.500000 0.779256 0.454939 Mn\n0.500000 0.883550 0.760750 Mn\n0.500000 0.116450 0.239250 Mn\n0.500000 0.383550 0.739250 Mn\n0.500000 0.616450 0.260750 Mn\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.624315 0.193688 Bi\n0.000000 0.375685 0.806312 Bi\n0.000000 0.124315 0.306312 Bi\n0.000000 0.875685 0.693688 Bi\n0.500000 0.814265 0.330714 Bi\n0.500000 0.185735 0.669286 Bi\n0.500000 0.314265 0.169286 Bi\n0.500000 0.685735 0.830714 Bi\n0.500000 0.962555 0.146782 Bi\n0.500000 0.037445 0.853218 Bi\n0.500000 0.462555 0.353218 Bi\n0.500000 0.537445 0.646782 Bi\n0.000000 0.803363 0.005489 Bi\n0.000000 0.196637 0.994511 Bi\n0.000000 0.303363 0.494511 Bi\n0.000000 0.696637 0.505489 Bi\n",
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{
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{
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"structure_string": "Ho2 Mg2 Cr4 O12\n1.0\n5.156834 0.000000 0.000000\n0.000000 5.401302 0.000000\n0.000000 0.000000 7.536899\nHo Mg Cr O\n2 2 4 12\ndirect\n0.014486 0.682124 0.000000 Ho\n0.514486 0.317876 0.500000 Ho\n0.486766 0.194689 0.000000 Mg\n0.986766 0.805311 0.500000 Mg\n0.999393 0.244428 0.749932 Cr\n0.999393 0.244428 0.250068 Cr\n0.499394 0.755572 0.249932 Cr\n0.499394 0.755572 0.750068 Cr\n0.108786 0.189513 0.500000 O\n0.199792 0.944935 0.810870 O\n0.199792 0.944935 0.189130 O\n0.321603 0.443168 0.809834 O\n0.321603 0.443168 0.190166 O\n0.373042 0.711746 0.500000 O\n0.608786 0.810487 0.000000 O\n0.699792 0.055065 0.310870 O\n0.699792 0.055065 0.689130 O\n0.821603 0.556832 0.690166 O\n0.821603 0.556832 0.309834 O\n0.873042 0.288254 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Cr-Ho-Mg-O",
"density": 6.157498404074731,
"density_atomic": 0.09526989536415927,
"volume": 209.92990412713354,
"volume_molar": 6.321137161934517,
"formula_full": "Ho2 Mg2 Cr4 O12",
"formula_reduced": "HoMgCr2O6",
"formula_anonymous": "ABC2D6",
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"energy_uncorrected": -149.71422804,
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"updated_at": "2021-11-28T01:36:16.233000Z",
"spacegroup": 31
},
{
"id": "mp-1185470",
"created_at": "2022-09-04T14:43:21.146440Z",
"structure_string": "Li2 Yb6\n1.0\n3.722964 -6.448362 0.000000\n3.722964 6.448362 0.000000\n0.000000 0.000000 6.077883\nLi Yb\n2 6\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.831346 0.168654 0.750000 Yb\n0.337307 0.168654 0.750000 Yb\n0.831346 0.662693 0.750000 Yb\n0.168654 0.831346 0.250000 Yb\n0.662693 0.831346 0.250000 Yb\n0.168654 0.337307 0.250000 Yb\n",
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"density_atomic": 0.027413810664396365,
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"formula_full": "Li2 Yb6",
"formula_reduced": "LiYb3",
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"updated_at": "2021-11-28T01:36:18.292000Z",
"spacegroup": 194
},
{
"id": "mp-760680",
"created_at": "2022-09-04T14:43:19.057899Z",
"structure_string": "Li2 Fe12 P7\n1.0\n4.435274 -7.682120 0.000000\n4.435274 7.682120 0.000000\n0.000000 0.000000 3.552446\nLi Fe P\n2 12 7\ndirect\n0.666667 0.333333 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.449427 0.506315 0.000000 Fe\n0.376112 0.276938 0.500000 Fe\n0.493685 0.943112 0.000000 Fe\n0.900826 0.623888 0.500000 Fe\n0.723062 0.099174 0.500000 Fe\n0.553639 0.760817 0.500000 Fe\n0.056888 0.550573 0.000000 Fe\n0.950995 0.235030 0.000000 Fe\n0.764970 0.715965 0.000000 Fe\n0.207178 0.446361 0.500000 Fe\n0.284035 0.049005 0.000000 Fe\n0.239183 0.792822 0.500000 Fe\n0.618590 0.545122 0.500000 P\n0.454878 0.073468 0.500000 P\n0.333333 0.666667 0.000000 P\n0.926532 0.381410 0.500000 P\n0.747761 0.953255 0.000000 P\n0.205494 0.252239 0.000000 P\n0.046745 0.794506 0.000000 P\n",
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"elements": [
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],
"chemical_system": "Fe-Li-P",
"density": 6.179266615590941,
"density_atomic": 0.08674816015054958,
"volume": 242.0800621425855,
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"formula_full": "Li2 Fe12 P7",
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"energy": -154.20691806,
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"updated_at": "2021-11-28T01:36:10.809000Z",
"spacegroup": 174
}
]
}