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{
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{
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{
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"structure_string": "Li6 Cu1 F8\n1.0\n2.861582 5.086603 0.000000\n-2.861582 5.086603 0.000000\n0.000000 3.162399 5.079095\nLi Cu F\n6 1 8\ndirect\n0.842937 0.842937 0.969096 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.157063 0.157063 0.030904 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Cu\n0.253415 0.742674 0.769040 F\n0.720490 0.720490 0.322312 F\n0.775355 0.775355 0.725585 F\n0.742674 0.253415 0.769040 F\n0.257326 0.746585 0.230960 F\n0.224645 0.224645 0.274415 F\n0.279510 0.279510 0.677688 F\n0.746585 0.257326 0.230960 F\n",
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{
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"created_at": "2022-09-04T14:41:10.020921Z",
"structure_string": "Li3 V3 Cr1 O8\n1.0\n2.048152 6.174851 0.000000\n-2.048152 6.174851 0.000000\n0.000000 1.877125 6.237192\nLi V Cr O\n3 3 1 8\ndirect\n0.056562 0.056562 0.637172 Li\n0.179680 0.179680 0.993122 Li\n0.937253 0.937253 0.362751 Li\n0.605389 0.605389 0.295673 V\n0.290107 0.290107 0.303616 V\n0.393738 0.393738 0.711922 V\n0.717101 0.717101 0.683489 Cr\n0.651458 0.651458 0.008505 O\n0.564191 0.564191 0.630003 O\n0.115953 0.115953 0.308838 O\n0.764537 0.764537 0.356745 O\n0.230311 0.230311 0.663822 O\n0.879666 0.879666 0.678818 O\n0.444757 0.444757 0.365431 O\n0.340539 0.340539 0.007755 O\n",
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{
"id": "mp-753270",
"created_at": "2022-09-04T14:39:14.541020Z",
"structure_string": "Li4 V6 P8 O28\n1.0\n-2.918631 6.457975 0.168755\n0.976207 1.666678 7.227168\n8.283757 6.523734 0.095391\nLi V P O\n4 6 8 28\ndirect\n0.690939 0.690390 0.334423 Li\n0.191030 0.690339 0.834428 Li\n0.309077 0.309610 0.665619 Li\n0.809028 0.309605 0.165580 Li\n0.499840 0.000548 0.499966 V\n0.661485 0.311255 0.853750 V\n0.338585 0.688697 0.146204 V\n0.999629 0.000058 0.999910 V\n0.160488 0.311253 0.353939 V\n0.839575 0.688515 0.646200 V\n0.270662 0.656078 0.465611 P\n0.770475 0.656043 0.965731 P\n0.729469 0.343964 0.534377 P\n0.229504 0.343882 0.034291 P\n0.982191 0.932113 0.331149 P\n0.482283 0.932088 0.831099 P\n0.017802 0.067866 0.668842 P\n0.517671 0.067843 0.168904 P\n0.039839 0.850623 0.204005 O\n0.540042 0.850555 0.703971 O\n0.960147 0.149402 0.795958 O\n0.460010 0.149489 0.295980 O\n0.302866 0.550019 0.352305 O\n0.803008 0.549979 0.852370 O\n0.697234 0.449986 0.647689 O\n0.197010 0.449911 0.147668 O\n0.972246 0.142176 0.300939 O\n0.472298 0.142154 0.800975 O\n0.027863 0.857812 0.699061 O\n0.527687 0.857793 0.199035 O\n0.454447 0.716950 0.483773 O\n0.954370 0.716847 0.983816 O\n0.545600 0.283221 0.516239 O\n0.045627 0.283063 0.016180 O\n0.150965 0.858086 0.414765 O\n0.650993 0.858065 0.914769 O\n0.849030 0.141877 0.585240 O\n0.348999 0.141858 0.085245 O\n0.856241 0.447662 0.407169 O\n0.356393 0.447584 0.907145 O\n0.143891 0.552297 0.592819 O\n0.643605 0.552343 0.092868 O\n0.204046 0.143007 0.572504 O\n0.704014 0.142879 0.072542 O\n0.795885 0.857119 0.427495 O\n0.295912 0.857095 0.927451 O\n",
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{
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"created_at": "2022-09-04T14:41:17.809748Z",
"structure_string": "Mn8 O8 F8\n1.0\n4.812575 -0.109167 0.000000\n-0.442800 18.958447 0.000000\n0.000000 0.000000 3.088530\nMn O F\n8 8 8\ndirect\n0.958193 0.999934 0.000000 Mn\n0.132211 0.249198 0.000000 Mn\n0.020822 0.499458 0.000000 Mn\n0.917183 0.749430 0.000000 Mn\n0.554093 0.126078 0.500000 Mn\n0.574752 0.374717 0.500000 Mn\n0.471849 0.623571 0.500000 Mn\n0.369166 0.873716 0.500000 Mn\n0.294345 0.202000 0.500000 O\n0.122322 0.951820 0.500000 O\n0.297532 0.574572 0.000000 O\n0.393212 0.325999 0.000000 O\n0.198735 0.825341 0.000000 O\n0.742783 0.424952 0.000000 O\n0.644712 0.673621 0.000000 O\n0.804340 0.050412 0.500000 O\n0.220532 0.451223 0.500000 F\n0.124349 0.704333 0.500000 F\n0.334432 0.080586 0.000000 F\n0.787151 0.176617 0.000000 F\n0.597198 0.920452 0.000000 F\n0.913602 0.295096 0.500000 F\n0.819447 0.547126 0.500000 F\n0.707040 0.799752 0.500000 F\n",
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{
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"structure_string": "Li3 Fe2 P4 H1 O14\n1.0\n5.218193 -0.035598 -0.212328\n-2.523371 4.382321 0.582694\n-2.781269 0.033150 12.481138\nLi Fe P H O\n3 2 4 1 14\ndirect\n0.105746 0.798463 0.024744 Li\n0.999892 0.000038 0.500071 Li\n0.894269 0.201478 0.975243 Li\n0.083190 0.851403 0.770968 Fe\n0.916616 0.148566 0.229023 Fe\n0.413158 0.679802 0.630760 P\n0.434283 0.455622 0.860186 P\n0.565801 0.544419 0.139811 P\n0.586784 0.320151 0.369229 P\n0.500018 0.499947 0.499984 H\n0.228691 0.832026 0.633348 O\n0.396415 0.727887 0.869483 O\n0.196055 0.146518 0.907766 O\n0.342217 0.400584 0.732052 O\n0.305452 0.505499 0.531358 O\n0.237470 0.486096 0.104711 O\n0.753380 0.889509 0.652458 O\n0.246584 0.110526 0.347491 O\n0.762646 0.513956 0.895281 O\n0.694456 0.494446 0.468649 O\n0.657878 0.599419 0.267955 O\n0.804019 0.853513 0.092228 O\n0.603701 0.272197 0.130500 O\n0.771280 0.167935 0.366700 O\n",
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{
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"structure_string": "Li4 Cu4 F16\n1.0\n4.690821 0.000003 0.001221\n0.000003 5.534474 -0.000005\n0.002678 -0.000009 10.070581\nLi Cu F\n4 4 16\ndirect\n0.000022 0.499731 0.999953 Li\n0.999978 0.499732 0.500047 Li\n0.500093 0.000250 0.000009 Li\n0.499907 0.000250 0.499992 Li\n0.999999 0.818690 0.249998 Cu\n0.000001 0.181218 0.750002 Cu\n0.500002 0.318734 0.249998 Cu\n0.500000 0.681312 0.750002 Cu\n0.180815 0.804352 0.085612 F\n0.180866 0.195704 0.585478 F\n0.243390 0.563397 0.320979 F\n0.243822 0.437110 0.820948 F\n0.256140 0.062906 0.320957 F\n0.256621 0.936591 0.821032 F\n0.319093 0.304330 0.085592 F\n0.319112 0.695650 0.585699 F\n0.680907 0.304329 0.414408 F\n0.680888 0.695650 0.914301 F\n0.743860 0.062907 0.179044 F\n0.743379 0.936592 0.678967 F\n0.756610 0.563397 0.179022 F\n0.756178 0.437110 0.679052 F\n0.819134 0.195704 0.914523 F\n0.819181 0.804353 0.414388 F\n",
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{
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{
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"structure_string": "Li3 Fe1 Ni3 O8\n1.0\n2.889379 5.056274 0.000000\n-2.889379 5.056274 0.000000\n0.000000 3.270224 4.851896\nLi Fe Ni O\n3 1 3 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.232584 0.763848 0.778469 O\n0.738193 0.738193 0.777049 O\n0.223796 0.223796 0.795883 O\n0.763848 0.232584 0.778469 O\n0.236152 0.767416 0.221531 O\n0.776204 0.776204 0.204117 O\n0.261807 0.261807 0.222951 O\n0.767416 0.236152 0.221531 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.459692245839285,
"density_atomic": 0.10580706504698126,
"volume": 141.7674707576435,
"volume_molar": 5.691624427278088,
"formula_full": "Li3 Fe1 Ni3 O8",
"formula_reduced": "Li3FeNi3O8",
"formula_anonymous": "AB3C3D8",
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"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.76792188,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:04.366000Z",
"spacegroup": 12
},
{
"id": "mp-753276",
"created_at": "2022-09-04T14:39:34.253990Z",
"structure_string": "Li4 Co2 Ni2 O8\n1.0\n-1.610063 4.058729 2.479717\n-5.037107 -1.590992 2.527075\n5.035499 -1.524492 2.560912\nLi Co Ni O\n4 2 2 8\ndirect\n0.500000 0.250000 0.750000 Li\n0.500000 0.750000 0.250000 Li\n0.997290 0.499758 0.000248 Li\n0.002709 0.000242 0.499752 Li\n0.500000 0.750000 0.750000 Co\n0.500000 0.250000 0.250000 Co\n0.999958 0.000783 0.000795 Ni\n0.000042 0.499217 0.499205 Ni\n0.738906 0.880063 0.120705 O\n0.738891 0.378075 0.618714 O\n0.261109 0.121925 0.881286 O\n0.261094 0.619937 0.379295 O\n0.270958 0.644132 0.855974 O\n0.271509 0.140458 0.359631 O\n0.728491 0.359542 0.140369 O\n0.729042 0.855868 0.644026 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.531981175996298,
"density_atomic": 0.1116782148942202,
"volume": 143.26876566889024,
"volume_molar": 5.392404208559453,
"formula_full": "Li4 Co2 Ni2 O8",
"formula_reduced": "Li2CoNiO4",
"formula_anonymous": "ABC2D4",
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"energy_uncorrected": -84.34813339,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.437000Z",
"spacegroup": 10
},
{
"id": "mp-753277",
"created_at": "2022-09-04T14:39:10.963622Z",
"structure_string": "Li2 Ag2 F4\n1.0\n3.180549 0.000000 0.000000\n0.000000 5.108053 0.000000\n0.000000 0.000000 6.741536\nLi Ag F\n2 2 4\ndirect\n0.000000 0.085308 0.415640 Li\n0.500000 0.585308 0.584360 Li\n0.000000 0.601069 0.134231 Ag\n0.500000 0.101069 0.865769 Ag\n0.000000 0.719872 0.467820 F\n0.000000 0.114903 0.137390 F\n0.500000 0.219872 0.532180 F\n0.500000 0.614903 0.862610 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 4.633436069307048,
"density_atomic": 0.07304216602174327,
"volume": 109.52577717394843,
"volume_molar": 8.244745587373906,
"formula_full": "Li2 Ag2 F4",
"formula_reduced": "LiAgF2",
"formula_anonymous": "ABC2",
"energy": -34.31767035,
"energy_per_atom": -4.28970879375,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -32.46967035,
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"total_magnetization": 2.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.517000Z",
"spacegroup": 31
}
]
}