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{
"id": "mp-760167",
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"formula_full": "Li6 V3 Cr3 P6 H6 O30",
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"spacegroup": 2
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{
"id": "mp-581991",
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"structure_string": "Nb36 P18\n1.0\n3.980604 0.000000 0.000000\n0.000000 13.257616 0.000000\n0.000000 0.000000 18.639256\nNb P\n36 18\ndirect\n0.500000 0.047357 0.750000 Nb\n0.000000 0.441792 0.633777 Nb\n0.000000 0.558208 0.366223 Nb\n0.500000 0.228082 0.330115 Nb\n0.500000 0.007251 0.118611 Nb\n0.500000 0.150762 0.492318 Nb\n0.500000 0.992749 0.881389 Nb\n0.000000 0.890471 0.750000 Nb\n0.500000 0.228082 0.169885 Nb\n0.000000 0.558208 0.133777 Nb\n0.000000 0.677215 0.578032 Nb\n0.500000 0.849238 0.992318 Nb\n0.500000 0.007251 0.381389 Nb\n0.000000 0.605583 0.750000 Nb\n0.000000 0.109529 0.250000 Nb\n0.500000 0.771918 0.669885 Nb\n0.000000 0.322785 0.421968 Nb\n0.500000 0.230164 0.839560 Nb\n0.500000 0.230164 0.660440 Nb\n0.500000 0.769836 0.339560 Nb\n0.500000 0.771918 0.830115 Nb\n0.500000 0.769836 0.160440 Nb\n0.500000 0.500000 0.500000 Nb\n0.000000 0.394417 0.250000 Nb\n0.000000 0.677215 0.921968 Nb\n0.000000 0.355965 0.750000 Nb\n0.500000 0.992749 0.618611 Nb\n0.000000 0.644035 0.250000 Nb\n0.500000 0.849238 0.507682 Nb\n0.500000 0.150762 0.007682 Nb\n0.000000 0.500000 0.000000 Nb\n0.500000 0.952643 0.250000 Nb\n0.000000 0.322785 0.078032 Nb\n0.000000 0.441792 0.866223 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.500000 0.576483 0.649898 P\n0.000000 0.120362 0.914231 P\n0.500000 0.320653 0.541023 P\n0.500000 0.679347 0.041023 P\n0.000000 0.879638 0.414231 P\n0.000000 0.879638 0.085769 P\n0.000000 0.864544 0.605273 P\n0.500000 0.320653 0.958977 P\n0.000000 0.166077 0.750000 P\n0.000000 0.120362 0.585769 P\n0.000000 0.864544 0.894727 P\n0.000000 0.833923 0.250000 P\n0.000000 0.135456 0.105273 P\n0.500000 0.679347 0.458977 P\n0.500000 0.423517 0.149898 P\n0.500000 0.423517 0.350102 P\n0.000000 0.135456 0.394727 P\n0.500000 0.576483 0.850102 P\n",
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{
"id": "mp-776506",
"created_at": "2022-09-04T14:40:52.996485Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.433818 0.000000 0.000000\n-2.020538 7.114042 0.000000\n-1.086446 -1.308714 14.345005\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.856481 0.417012 0.248160 Li\n0.817811 0.248372 0.415864 Li\n0.518862 0.094662 0.915732 Li\n0.481138 0.905338 0.084268 Li\n0.182189 0.751628 0.584136 Li\n0.143519 0.582988 0.751840 Li\n0.000000 0.500000 0.000000 Mn\n0.663126 0.667085 0.667234 Mn\n0.336874 0.332915 0.332766 Mn\n0.000000 0.000000 0.000000 V\n0.664373 0.168358 0.667698 V\n0.335627 0.831642 0.332302 V\n0.806012 0.671271 0.438266 P\n0.864850 0.995139 0.226396 P\n0.475559 0.340086 0.107831 P\n0.524441 0.659914 0.892169 P\n0.135150 0.004861 0.773604 P\n0.193988 0.328729 0.561734 P\n0.944711 0.220007 0.881548 H\n0.718183 0.442675 0.786573 H\n0.386816 0.104834 0.450467 H\n0.613184 0.895166 0.549533 H\n0.281817 0.557325 0.213427 H\n0.055289 0.779993 0.118452 H\n0.867000 0.043900 0.123708 O\n0.944788 0.177326 0.293678 O\n0.951527 0.130808 0.756213 O\n0.908538 0.215218 0.569614 O\n0.901319 0.221287 0.947155 O\n0.767677 0.434772 0.098767 O\n0.728370 0.489515 0.370153 O\n0.803569 0.623118 0.540419 O\n0.767433 0.440990 0.721167 O\n0.374463 0.158526 0.036602 O\n0.475561 0.277716 0.207832 O\n0.440935 0.106215 0.386540 O\n0.686805 0.521131 0.904307 O\n0.620074 0.795559 0.419951 O\n0.421679 0.115996 0.766933 O\n0.578321 0.884004 0.233067 O\n0.379926 0.204441 0.580049 O\n0.313195 0.478869 0.095693 O\n0.559065 0.893785 0.613460 O\n0.524439 0.722284 0.792168 O\n0.625537 0.841474 0.963398 O\n0.232567 0.559010 0.278833 O\n0.196431 0.376882 0.459581 O\n0.271630 0.510485 0.629847 O\n0.232323 0.565228 0.901233 O\n0.098681 0.778713 0.052845 O\n0.091462 0.784782 0.430386 O\n0.048473 0.869192 0.243787 O\n0.055212 0.822674 0.706322 O\n0.133000 0.956100 0.876292 O\n",
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"formula_full": "Li6 Mn3 V3 P6 H6 O30",
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{
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"created_at": "2022-09-04T14:40:42.549981Z",
"structure_string": "Li8 Fe4 C8 S2 O32\n1.0\n0.000000 6.646523 7.105416\n6.524421 0.000000 7.105416\n6.524421 6.646523 0.000000\nLi Fe C S O\n8 4 8 2 32\ndirect\n0.952459 0.547541 0.952459 Li\n0.545797 0.954203 0.954203 Li\n0.295797 0.704203 0.704203 Li\n0.702459 0.297541 0.702459 Li\n0.547541 0.952459 0.547541 Li\n0.954203 0.545797 0.545797 Li\n0.704203 0.295797 0.295797 Li\n0.297541 0.702459 0.297541 Li\n0.125000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.917055 0.910349 0.894274 C\n0.339651 0.332945 0.971678 C\n0.894274 0.278322 0.917055 C\n0.278322 0.894274 0.910349 C\n0.971678 0.355726 0.339651 C\n0.355726 0.971678 0.332945 C\n0.910349 0.917055 0.278322 C\n0.332945 0.339651 0.355726 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.936981 0.765737 0.014457 O\n0.307751 0.578401 0.557954 O\n0.044133 0.928788 0.757692 O\n0.321212 0.205867 0.980612 O\n0.757692 0.269388 0.044133 O\n0.212892 0.483374 0.966136 O\n0.557954 0.555894 0.307751 O\n0.578401 0.307751 0.555894 O\n0.337598 0.966136 0.483374 O\n0.269388 0.757692 0.928788 O\n0.484263 0.313019 0.967175 O\n0.555894 0.557954 0.578401 O\n0.014457 0.282825 0.936981 O\n0.282825 0.014457 0.765737 O\n0.766626 0.037108 0.912402 O\n0.966136 0.337598 0.212892 O\n0.283864 0.912402 0.037108 O\n0.483374 0.212892 0.337598 O\n0.967175 0.235543 0.484263 O\n0.235543 0.967175 0.313019 O\n0.694106 0.692046 0.671599 O\n0.765737 0.936981 0.282825 O\n0.980612 0.492308 0.321212 O\n0.912402 0.283864 0.766626 O\n0.671599 0.942249 0.694106 O\n0.692046 0.694106 0.942249 O\n0.037108 0.766626 0.283864 O\n0.492308 0.980612 0.205867 O\n0.928788 0.044133 0.269388 O\n0.205867 0.321212 0.492308 O\n0.942249 0.671599 0.692046 O\n0.313019 0.484263 0.235543 O\n",
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{
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{
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"created_at": "2022-09-04T14:42:27.111643Z",
"structure_string": "Na8 Ni4 P2 C8 O32\n1.0\n0.000000 6.922312 7.174886\n6.892965 0.000000 7.174886\n6.892965 6.922312 0.000000\nNa Ni P C O\n8 4 2 8 32\ndirect\n0.963133 0.536867 0.963133 Na\n0.962284 0.537716 0.537716 Na\n0.712284 0.287716 0.287716 Na\n0.713133 0.286867 0.713133 Na\n0.536867 0.963133 0.536867 Na\n0.537716 0.962284 0.962284 Na\n0.287716 0.712284 0.712284 Na\n0.286867 0.713133 0.286867 Na\n0.125000 0.625000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.500000 0.500000 0.500000 P\n0.750000 0.750000 0.750000 P\n0.903470 0.271062 0.913622 C\n0.978938 0.346530 0.338155 C\n0.913622 0.911845 0.903470 C\n0.911845 0.913622 0.271062 C\n0.338155 0.336378 0.978938 C\n0.336378 0.338155 0.346530 C\n0.271062 0.903470 0.911845 C\n0.346530 0.978938 0.336378 C\n0.014975 0.278013 0.938792 O\n0.560594 0.562398 0.308628 O\n0.768235 0.263315 0.033044 O\n0.986685 0.481765 0.314593 O\n0.033044 0.935407 0.768235 O\n0.971453 0.325217 0.222083 O\n0.308628 0.568381 0.560594 O\n0.562398 0.560594 0.568381 O\n0.481247 0.222083 0.325217 O\n0.935407 0.033044 0.263315 O\n0.971987 0.235025 0.481780 O\n0.568381 0.308628 0.562398 O\n0.938792 0.768220 0.014975 O\n0.768220 0.938792 0.278013 O\n0.924783 0.278547 0.768753 O\n0.222083 0.481247 0.971453 O\n0.027917 0.768753 0.278547 O\n0.325217 0.971453 0.481247 O\n0.481780 0.311208 0.971987 O\n0.311208 0.481780 0.235025 O\n0.681619 0.941372 0.687602 O\n0.278013 0.014975 0.768220 O\n0.314593 0.216956 0.986685 O\n0.768753 0.027917 0.924783 O\n0.687602 0.689406 0.681619 O\n0.941372 0.681619 0.689406 O\n0.278547 0.924783 0.027917 O\n0.216956 0.314593 0.481765 O\n0.263315 0.768235 0.935407 O\n0.481765 0.986685 0.216956 O\n0.689406 0.687602 0.941372 O\n0.235025 0.971987 0.311208 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.6403247192955033,
"density_atomic": 0.07886630900252481,
"volume": 684.7030206304096,
"volume_molar": 7.635885127839835,
"formula_full": "Na8 Ni4 P2 C8 O32",
"formula_reduced": "Na4Ni2P(CO4)4",
"formula_anonymous": "AB2C4D4E16",
"energy": -375.79788579,
"energy_per_atom": -6.959220107222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.64988579,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0037941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.229000Z",
"spacegroup": 70
}
]
}