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{
"id": "mp-626149",
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{
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"spacegroup": 219
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{
"id": "mp-1247147",
"created_at": "2022-09-04T14:44:14.324121Z",
"structure_string": "Mg2 Cr2 Mo2 S8\n1.0\n6.385246 -0.000046 3.686623\n2.131943 5.971842 3.680434\n0.024522 0.009759 7.330775\nMg Cr Mo S\n2 2 2 8\ndirect\n0.875904 0.874110 0.874092 Mg\n0.124103 0.125899 0.125914 Mg\n0.499969 0.499980 0.000072 Cr\n0.499993 0.999972 0.499988 Cr\n0.500009 0.500000 0.499986 Mo\n0.000007 0.499995 0.500007 Mo\n0.729687 0.741135 0.741137 S\n0.265180 0.253907 0.715740 S\n0.265206 0.715728 0.253869 S\n0.711963 0.258898 0.258820 S\n0.734799 0.284256 0.746114 S\n0.288048 0.741126 0.741137 S\n0.270325 0.258876 0.258836 S\n0.734811 0.746114 0.284288 S\n",
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"formula_full": "Mg2 Cr2 Mo2 S8",
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{
"id": "mp-1184727",
"created_at": "2022-09-04T14:44:14.326491Z",
"structure_string": "Hg6 Rh2\n1.0\n3.006210 -5.206909 0.000000\n3.006210 5.206909 0.000000\n0.000000 0.000000 5.067216\nHg Rh\n6 2\ndirect\n0.170925 0.341849 0.250000 Hg\n0.658151 0.829075 0.250000 Hg\n0.170925 0.829075 0.250000 Hg\n0.829075 0.658151 0.750000 Hg\n0.341849 0.170925 0.750000 Hg\n0.829075 0.170925 0.750000 Hg\n0.333333 0.666667 0.750000 Rh\n0.666667 0.333333 0.250000 Rh\n",
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{
"id": "mp-1212389",
"created_at": "2022-09-04T14:44:14.331051Z",
"structure_string": "Ho2 Fe8 Ge4\n1.0\n7.261868 0.000000 0.000000\n0.000000 7.261868 0.000000\n0.000000 0.000000 3.856948\nHo Fe Ge\n2 8 4\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Ho\n0.589588 0.147914 0.000000 Fe\n0.410412 0.852086 0.000000 Fe\n0.647914 0.910412 0.500000 Fe\n0.089588 0.352086 0.500000 Fe\n0.352086 0.089588 0.500000 Fe\n0.910412 0.647914 0.500000 Fe\n0.147914 0.589588 0.000000 Fe\n0.852086 0.410412 0.000000 Fe\n0.283433 0.283433 0.000000 Ge\n0.716567 0.716567 0.000000 Ge\n0.783433 0.216567 0.500000 Ge\n0.216567 0.783433 0.500000 Ge\n",
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"formula_full": "Ho2 Fe8 Ge4",
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{
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"created_at": "2022-09-04T14:44:14.333271Z",
"structure_string": "Mg2 N2 Cl6 O12\n1.0\n5.386715 0.000000 0.000000\n-0.450898 5.479244 0.000000\n-0.656012 -1.165249 12.006848\nMg N Cl O\n2 2 6 12\ndirect\n0.044289 0.493903 0.776997 Mg\n0.024068 0.450023 0.309150 Mg\n0.386309 0.816399 0.971088 N\n0.485881 0.027746 0.465905 N\n0.365742 0.557607 0.000473 Cl\n0.627009 0.560582 0.523737 Cl\n0.975467 0.878990 0.995220 Cl\n0.209814 0.983612 0.445936 Cl\n0.499944 0.063199 0.733635 Cl\n0.497042 0.142409 0.229217 Cl\n0.213373 0.357980 0.912951 O\n0.889225 0.779013 0.874426 O\n0.683493 0.288483 0.769948 O\n0.312426 0.643792 0.691920 O\n0.240443 0.134293 0.709566 O\n0.844213 0.625500 0.607329 O\n0.078402 0.222290 0.427173 O\n0.702948 0.547689 0.405117 O\n0.134406 0.813587 0.331248 O\n0.755902 0.255139 0.202412 O\n0.296642 0.321615 0.207614 O\n0.942464 0.690049 0.076741 O\n",
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{
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{
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"structure_string": "Nd4 V8 O8\n1.0\n-4.422215 4.422215 -4.825582\n4.422215 -4.422215 -4.825582\n-4.422215 -4.422215 4.825582\nNd V O\n4 8 8\ndirect\n0.875000 0.125000 0.250000 Nd\n0.875000 0.625000 0.750000 Nd\n0.375000 0.125000 0.250000 Nd\n0.875000 0.125000 0.750000 Nd\n0.503639 0.190930 0.687291 V\n0.503639 0.816348 0.312709 V\n0.566348 0.753639 0.812709 V\n0.246361 0.433652 0.187291 V\n0.246361 0.059070 0.812709 V\n0.940930 0.753639 0.187291 V\n0.183652 0.496361 0.687291 V\n0.809070 0.496361 0.312709 V\n0.655454 0.501865 0.846411 O\n0.655454 0.809044 0.153589 O\n0.559044 0.905454 0.653589 O\n0.094546 0.440956 0.346411 O\n0.094546 0.748135 0.653589 O\n0.251865 0.905454 0.346411 O\n0.190956 0.344546 0.846411 O\n0.498135 0.344546 0.153589 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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],
"chemical_system": "Nd-O-V",
"density": 4.893931039128994,
"density_atomic": 0.05298349439629535,
"volume": 377.47604660440095,
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"formula_full": "Nd4 V8 O8",
"formula_reduced": "NdV2O2",
"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:36:31.869000Z",
"spacegroup": 141
},
{
"id": "mp-758993",
"created_at": "2022-09-04T14:44:14.295937Z",
"structure_string": "Li8 Cr8 P8 O28 F8\n1.0\n6.912386 0.000000 0.000000\n0.000000 10.593779 0.000000\n0.000000 0.000000 10.853677\nLi Cr P O F\n8 8 8 28 8\ndirect\n0.333072 0.999020 0.750757 Li\n0.666928 0.500980 0.750757 Li\n0.833072 0.000980 0.749243 Li\n0.166928 0.499020 0.749243 Li\n0.166928 0.999020 0.250757 Li\n0.833072 0.500980 0.250757 Li\n0.333072 0.499020 0.249243 Li\n0.666928 0.000980 0.249243 Li\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.250000 0.823724 Cr\n0.500000 0.750000 0.676276 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.250000 0.323724 Cr\n0.000000 0.750000 0.176276 Cr\n0.287730 0.751648 0.938506 P\n0.712270 0.748352 0.938506 P\n0.787730 0.248352 0.561494 P\n0.212270 0.251648 0.561494 P\n0.212270 0.751648 0.438506 P\n0.787730 0.748352 0.438506 P\n0.287730 0.251648 0.061494 P\n0.712270 0.248352 0.061494 P\n0.167474 0.329493 0.968496 O\n0.832526 0.170507 0.968496 O\n0.500000 0.750000 0.004863 O\n0.214804 0.615939 0.925206 O\n0.785196 0.884061 0.925206 O\n0.312643 0.817268 0.814454 O\n0.687357 0.682732 0.814454 O\n0.812643 0.182732 0.685546 O\n0.187357 0.317268 0.685546 O\n0.285196 0.115939 0.574794 O\n0.714804 0.384061 0.574794 O\n0.000000 0.250000 0.495137 O\n0.667474 0.670507 0.531504 O\n0.332526 0.829493 0.531504 O\n0.332526 0.329493 0.468496 O\n0.667474 0.170507 0.468496 O\n0.000000 0.750000 0.504863 O\n0.285196 0.615939 0.425206 O\n0.714804 0.884061 0.425206 O\n0.812643 0.682732 0.314454 O\n0.187357 0.817268 0.314454 O\n0.312643 0.317268 0.185546 O\n0.687357 0.182732 0.185546 O\n0.214804 0.115939 0.074794 O\n0.785196 0.384061 0.074794 O\n0.500000 0.250000 0.995137 O\n0.167474 0.829493 0.031504 O\n0.832526 0.670507 0.031504 O\n0.089491 0.041278 0.808171 F\n0.910509 0.458722 0.808171 F\n0.410509 0.541278 0.691829 F\n0.589491 0.958722 0.691829 F\n0.410509 0.041278 0.308171 F\n0.589491 0.458722 0.308171 F\n0.089491 0.541278 0.191829 F\n0.910509 0.958722 0.191829 F\n",
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"elements": [
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"F"
],
"chemical_system": "Cr-F-Li-O-P",
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"volume": 794.7962030876607,
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"formula_full": "Li8 Cr8 P8 O28 F8",
"formula_reduced": "Li2Cr2P2O7F2",
"formula_anonymous": "A2B2C2D2E7",
"energy": -442.33056912,
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"updated_at": "2021-11-28T01:36:40.002000Z",
"spacegroup": 60
}
]
}