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{
"id": "mp-1521886",
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{
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{
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{
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"structure_string": "Li14 V6 P16 O58\n1.0\n9.865236 0.000000 0.000000\n-4.918173 -8.556509 0.000000\n-0.147568 0.058769 -13.918047\nLi V P O\n14 6 16 58\ndirect\n0.329161 0.234394 0.064912 Li\n0.313346 0.086747 0.562949 Li\n0.774843 0.688368 0.559894 Li\n0.663093 0.331364 0.383541 Li\n0.668420 0.329480 0.882693 Li\n0.905730 0.674439 0.061486 Li\n0.766619 0.095508 0.063243 Li\n0.094554 0.775489 0.441229 Li\n0.912173 0.225994 0.561928 Li\n0.331474 0.669336 0.113605 Li\n0.226942 0.323119 0.436395 Li\n0.680528 0.905993 0.435402 Li\n0.673251 0.768605 0.939030 Li\n0.043009 0.029937 0.999205 Li\n0.000149 0.564916 0.248351 V\n0.006399 0.436433 0.755992 V\n0.429169 0.996292 0.750894 V\n0.566175 0.001199 0.248440 V\n0.431890 0.431207 0.249867 V\n0.565877 0.567279 0.746842 V\n0.319925 0.226628 0.843427 P\n0.323227 0.088570 0.345619 P\n0.769417 0.676529 0.341951 P\n0.669607 0.335150 0.122571 P\n0.668002 0.332439 0.627565 P\n0.909054 0.683271 0.842473 P\n0.084921 0.765451 0.659057 P\n0.774599 0.090360 0.842728 P\n0.221807 0.911803 0.157474 P\n0.912227 0.233803 0.344621 P\n0.084513 0.310238 0.157197 P\n0.331456 0.664227 0.374833 P\n0.337651 0.670682 0.872489 P\n0.229368 0.316826 0.659365 P\n0.679259 0.913706 0.657657 P\n0.679220 0.769746 0.156088 P\n0.245336 0.242883 0.569294 O\n0.326881 0.245983 0.344836 O\n0.209571 0.008747 0.078166 O\n0.346317 0.084874 0.833913 O\n0.481181 0.375669 0.830879 O\n0.518086 0.329658 0.157856 O\n0.630813 0.509645 0.326874 O\n0.765421 0.762816 0.068338 O\n0.740262 0.661115 0.835053 O\n0.515936 0.185965 0.664661 O\n0.490789 0.119727 0.327149 O\n0.670691 0.485807 0.664630 O\n0.682603 0.349435 0.014536 O\n0.670799 0.333491 0.519476 O\n0.817433 0.487004 0.166913 O\n0.626707 0.105971 0.829738 O\n0.676805 0.189755 0.158546 O\n0.922564 0.670015 0.342909 O\n0.996245 0.787421 0.750447 O\n0.995834 0.758012 0.568963 O\n0.984944 0.767834 0.933325 O\n0.891653 0.518783 0.830317 O\n0.816792 0.332430 0.670272 O\n0.076287 0.745888 0.157117 O\n0.885016 0.374103 0.325303 O\n0.753494 0.082681 0.344645 O\n0.211646 0.988201 0.258040 O\n0.251828 0.996078 0.435867 O\n0.756880 0.001306 0.567606 O\n0.247944 0.915178 0.660587 O\n0.095299 0.617993 0.675484 O\n0.917875 0.253592 0.840494 O\n0.179552 0.659960 0.324685 O\n0.098167 0.474423 0.165304 O\n0.987452 0.208178 0.075588 O\n0.004677 0.255545 0.435973 O\n0.009583 0.220940 0.257349 O\n0.084101 0.334934 0.659577 O\n0.330843 0.811226 0.828526 O\n0.369292 0.895628 0.162063 O\n0.186635 0.520083 0.829742 O\n0.337891 0.668890 0.979700 O\n0.315000 0.666772 0.481157 O\n0.327932 0.513007 0.338181 O\n0.522188 0.906267 0.676227 O\n0.478777 0.811672 0.335046 O\n0.249669 0.331858 0.156261 O\n0.211777 0.210539 0.751354 O\n0.234368 0.216550 0.933338 O\n0.379518 0.476555 0.679593 O\n0.486797 0.670820 0.834854 O\n0.514146 0.627937 0.167700 O\n0.670429 0.920640 0.156542 O\n0.770878 0.998097 0.930282 O\n0.788930 0.999672 0.749345 O\n0.660825 0.748122 0.657072 O\n0.754386 0.755386 0.430830 O\n0.782366 0.781341 0.250088 O\n",
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{
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{
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{
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{
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{
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{
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"structure_string": "Ti2 Nb2 Cu3 O12\n1.0\n3.770918 5.291081 0.000000\n-3.770918 5.291081 0.000000\n0.000000 5.286884 5.359474\nTi Nb Cu O\n2 2 3 12\ndirect\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Nb\n0.000000 0.500000 0.000000 Nb\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.183569 0.183569 0.505175 O\n0.869405 0.507214 0.313294 O\n0.492786 0.130595 0.686706 O\n0.313699 0.690094 0.817071 O\n0.690094 0.313699 0.817071 O\n0.178107 0.178107 0.134549 O\n0.821893 0.821893 0.865451 O\n0.309906 0.686301 0.182929 O\n0.686301 0.309906 0.182929 O\n0.507214 0.869405 0.313294 O\n0.130595 0.492786 0.686706 O\n0.816431 0.816431 0.494825 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ti",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Nb-O-Ti",
"density": 5.156910962084672,
"density_atomic": 0.08884028399162848,
"volume": 213.8669435342011,
"volume_molar": 6.778614936178585,
"formula_full": "Ti2 Nb2 Cu3 O12",
"formula_reduced": "Ti2Nb2(CuO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -154.22289968,
"energy_per_atom": -8.116994720000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.97889968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9916902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.261000Z",
"spacegroup": 12
},
{
"id": "mp-975904",
"created_at": "2022-09-04T14:39:15.583149Z",
"structure_string": "Li3 Cd1\n1.0\n-2.063000 2.063000 4.373790\n2.063000 -2.063000 4.373790\n2.063000 2.063000 -4.373790\nLi Cd\n3 1\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Cd"
],
"chemical_system": "Cd-Li",
"density": 2.971308802329028,
"density_atomic": 0.053720941667250346,
"volume": 74.45885861004,
"volume_molar": 11.21004318446497,
"formula_full": "Li3 Cd1",
"formula_reduced": "Li3Cd",
"formula_anonymous": "AB3",
"energy": -7.34518767,
"energy_per_atom": -1.8362969175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.34518767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051565,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.642000Z",
"spacegroup": 139
},
{
"id": "mp-23227",
"created_at": "2022-09-04T14:39:15.590463Z",
"structure_string": "Cu2 Br2\n1.0\n2.066421 -3.579145 0.000000\n2.066421 3.579145 0.000000\n0.000000 0.000000 6.619653\nCu Br\n2 2\ndirect\n0.000000 0.000000 0.250000 Cu\n0.000000 0.000000 0.750000 Cu\n0.666667 0.333333 0.250000 Br\n0.333333 0.666667 0.750000 Br\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cu",
"Br"
],
"chemical_system": "Br-Cu",
"density": 4.8653750732541035,
"density_atomic": 0.040850433672299714,
"volume": 97.9181771260451,
"volume_molar": 14.741926140391396,
"formula_full": "Cu2 Br2",
"formula_reduced": "CuBr",
"formula_anonymous": "AB",
"energy": -13.3787366,
"energy_per_atom": -3.34468415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.3107366,
"band_gap": 0.4321000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.31e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.409000Z",
"spacegroup": 194
}
]
}