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{
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{
"id": "mp-1210321",
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"structure_string": "Na12 Mn2 S8 O32\n1.0\n0.047049 0.000000 -8.421074\n0.000000 -9.400189 0.000000\n-9.189463 0.000000 3.972140\nNa Mn S O\n12 2 8 32\ndirect\n0.911110 0.848777 0.553018 Na\n0.088890 0.151223 0.446982 Na\n0.588890 0.348777 0.446982 Na\n0.411110 0.651223 0.553018 Na\n0.532236 0.984732 0.688582 Na\n0.467764 0.015268 0.311418 Na\n0.967764 0.484732 0.311418 Na\n0.032236 0.515268 0.688582 Na\n0.816507 0.362682 0.889298 Na\n0.183493 0.637318 0.110702 Na\n0.683493 0.862682 0.110702 Na\n0.316507 0.137318 0.889298 Na\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.775075 0.693680 0.859086 S\n0.224925 0.306320 0.140914 S\n0.724925 0.193680 0.140914 S\n0.275075 0.806320 0.859086 S\n0.655170 0.648353 0.339702 S\n0.344830 0.351647 0.660298 S\n0.844830 0.148353 0.660298 S\n0.155170 0.851647 0.339702 S\n0.841815 0.811885 0.969285 O\n0.158185 0.188115 0.030715 O\n0.658185 0.311885 0.030715 O\n0.341815 0.688115 0.969285 O\n0.923088 0.604038 0.863321 O\n0.076912 0.395962 0.136679 O\n0.576912 0.104038 0.136679 O\n0.423088 0.895962 0.863321 O\n0.001834 0.915209 0.354649 O\n0.998166 0.084791 0.645351 O\n0.498166 0.415209 0.645351 O\n0.501834 0.584791 0.354649 O\n0.679895 0.755214 0.711727 O\n0.320105 0.244786 0.288273 O\n0.820105 0.255214 0.288273 O\n0.179895 0.744786 0.711727 O\n0.658941 0.604467 0.903657 O\n0.341058 0.395533 0.096343 O\n0.841059 0.104467 0.096343 O\n0.158942 0.895533 0.903657 O\n0.817992 0.604239 0.463959 O\n0.182008 0.395761 0.536041 O\n0.682008 0.104239 0.536041 O\n0.317992 0.895761 0.463959 O\n0.329150 0.403584 0.797117 O\n0.670850 0.596416 0.202883 O\n0.170850 0.903584 0.202883 O\n0.829150 0.096416 0.797117 O\n0.858742 0.306475 0.668272 O\n0.141258 0.693525 0.331728 O\n0.641258 0.806475 0.331728 O\n0.358742 0.193525 0.668272 O\n",
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{
"id": "mp-25849",
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"structure_string": "Li4 V4 P8 O28\n1.0\n8.297752 0.000000 0.000000\n0.000000 7.058013 0.000000\n0.000000 3.785499 8.277480\nLi V P O\n4 4 8 28\ndirect\n0.447978 0.296434 0.330400 Li\n0.552022 0.703566 0.669600 Li\n0.052022 0.296434 0.830400 Li\n0.947978 0.703566 0.169600 Li\n0.422364 0.237403 0.887446 V\n0.077636 0.237403 0.387446 V\n0.922364 0.762597 0.612554 V\n0.577636 0.762597 0.112554 V\n0.762727 0.059153 0.258568 P\n0.262727 0.940847 0.241432 P\n0.737273 0.059153 0.758568 P\n0.267723 0.536959 0.533488 P\n0.732277 0.463041 0.466512 P\n0.767723 0.463041 0.966512 P\n0.237273 0.940847 0.741432 P\n0.232277 0.536959 0.033488 P\n0.889524 0.114942 0.816009 O\n0.247600 0.381384 0.956450 O\n0.752400 0.618616 0.043550 O\n0.110476 0.885058 0.183991 O\n0.096305 0.477296 0.158592 O\n0.751753 0.881675 0.201185 O\n0.906475 0.013591 0.382737 O\n0.251753 0.118325 0.298815 O\n0.248247 0.118325 0.798815 O\n0.604829 0.423254 0.903408 O\n0.747600 0.618616 0.543550 O\n0.903695 0.522704 0.841408 O\n0.835460 0.250412 0.103126 O\n0.252400 0.381384 0.456450 O\n0.335460 0.749588 0.396874 O\n0.748247 0.881675 0.701185 O\n0.389524 0.885058 0.683991 O\n0.395171 0.576746 0.096592 O\n0.104829 0.576746 0.596592 O\n0.164540 0.749588 0.896874 O\n0.664540 0.250412 0.603126 O\n0.093525 0.986409 0.617263 O\n0.610476 0.114942 0.316009 O\n0.895171 0.423254 0.403408 O\n0.593525 0.013591 0.882737 O\n0.403695 0.477296 0.658592 O\n0.406475 0.986409 0.117263 O\n0.596305 0.522704 0.341408 O\n",
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},
{
"id": "mp-768476",
"created_at": "2022-09-04T14:46:07.847246Z",
"structure_string": "Li24 V8 S32\n1.0\n0.000000 12.426895 12.999698\n3.697736 0.000000 12.999698\n3.697736 12.426895 0.000000\nLi V S\n24 8 32\ndirect\n0.993752 0.006248 0.006248 Li\n0.480268 0.519732 0.519732 Li\n0.769280 0.739053 0.224568 Li\n0.370909 0.875578 0.678758 Li\n0.354742 0.365305 0.835236 Li\n0.949367 0.364611 0.275787 Li\n0.865848 0.190251 0.376855 Li\n0.873145 0.682954 0.384152 Li\n0.974213 0.839765 0.300633 Li\n0.414764 0.805283 0.895258 Li\n0.571242 0.175245 0.879091 Li\n0.025432 0.982901 0.480720 Li\n0.243752 0.256248 0.256248 Li\n0.730268 0.769732 0.769732 Li\n0.510947 0.480720 0.982901 Li\n0.374422 0.879091 0.175245 Li\n0.884695 0.895258 0.805283 Li\n0.885389 0.300633 0.839765 Li\n0.059749 0.384152 0.682954 Li\n0.567046 0.376855 0.190251 Li\n0.410235 0.275787 0.364611 Li\n0.444717 0.835236 0.365305 Li\n0.074755 0.678758 0.875578 Li\n0.267099 0.224568 0.739053 Li\n0.696774 0.073260 0.321480 V\n0.416405 0.571603 0.828695 V\n0.421305 0.066703 0.833595 V\n0.928520 0.341514 0.553226 V\n0.176740 0.553226 0.341514 V\n0.678397 0.833595 0.066703 V\n0.183297 0.828695 0.571603 V\n0.908486 0.321480 0.073260 V\n0.707689 0.604643 0.289699 S\n0.886473 0.788545 0.211354 S\n0.760245 0.147087 0.350063 S\n0.254213 0.639093 0.850677 S\n0.078172 0.110711 0.059273 S\n0.536520 0.889567 0.609993 S\n0.132825 0.366536 0.033596 S\n0.562959 0.573426 0.628652 S\n0.621348 0.015037 0.687041 S\n0.216404 0.782956 0.117175 S\n0.640007 0.286081 0.713480 S\n0.190727 0.498156 0.171828 S\n0.399323 0.993982 0.995787 S\n0.899937 0.507395 0.489755 S\n0.038646 0.136373 0.363527 S\n0.960301 0.852030 0.542311 S\n0.645357 0.542311 0.852030 S\n0.461455 0.363527 0.136373 S\n0.102913 0.489755 0.507395 S\n0.610907 0.995787 0.993982 S\n0.139289 0.171828 0.498156 S\n0.360433 0.713480 0.286081 S\n0.883464 0.117175 0.782956 S\n0.676574 0.687041 0.015037 S\n0.234963 0.628652 0.573426 S\n0.467044 0.033596 0.366536 S\n0.963919 0.609993 0.889567 S\n0.751844 0.059273 0.110711 S\n0.256018 0.850677 0.639093 S\n0.742605 0.350063 0.147087 S\n0.113627 0.211354 0.788545 S\n0.397970 0.289699 0.604643 S\n",
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"elements": [
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"formula_full": "Li24 V8 S32",
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"formula_anonymous": "AB3C4",
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},
{
"id": "mp-1639240",
"created_at": "2022-09-04T14:47:14.991244Z",
"structure_string": "Li8 Co4 P8 O28\n1.0\n2.914651 6.573351 -0.186953\n-7.229021 6.868854 -0.635807\n2.241821 3.101256 7.911942\nLi Co P O\n8 4 8 28\ndirect\n0.200627 0.117376 0.010035 Li\n0.707146 0.614275 0.010571 Li\n0.798240 0.883525 0.989689 Li\n0.298389 0.384972 0.989512 Li\n0.725305 0.160548 0.754292 Li\n0.232970 0.647435 0.752564 Li\n0.274276 0.839097 0.246132 Li\n0.772806 0.337962 0.241259 Li\n0.318070 0.507791 0.335829 Co\n0.685394 0.501551 0.664781 Co\n0.815349 0.010019 0.338559 Co\n0.182484 0.991249 0.666961 Co\n0.046868 0.207521 0.396635 P\n0.554295 0.704053 0.392975 P\n0.949072 0.794195 0.607459 P\n0.448005 0.296642 0.607106 P\n0.510979 0.183519 0.145080 P\n0.015682 0.686186 0.143664 P\n0.487957 0.813298 0.855823 P\n0.987036 0.317039 0.851844 P\n0.400253 0.862421 0.440197 O\n0.901210 0.367615 0.447682 O\n0.595119 0.136316 0.565527 O\n0.101343 0.635272 0.565236 O\n0.020737 0.122733 0.541377 O\n0.528532 0.624278 0.542261 O\n0.977126 0.869119 0.454604 O\n0.481618 0.371166 0.453464 O\n0.010415 0.138385 0.256294 O\n0.523370 0.627972 0.254747 O\n0.975318 0.873590 0.745406 O\n0.473433 0.374435 0.746075 O\n0.308992 0.942570 0.841700 O\n0.806193 0.445332 0.837369 O\n0.688977 0.054572 0.161608 O\n0.191918 0.556536 0.160716 O\n0.467691 0.158922 0.992063 O\n0.971846 0.661316 0.991008 O\n0.531960 0.836061 0.008704 O\n0.029041 0.342712 0.005152 O\n0.293894 0.199911 0.315040 O\n0.796995 0.703333 0.313396 O\n0.704492 0.796737 0.685623 O\n0.201333 0.302814 0.681411 O\n0.956426 0.172939 0.845582 O\n0.456542 0.669025 0.846845 O\n0.049474 0.829100 0.149823 O\n0.544801 0.326567 0.150320 O\n",
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{
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"structure_string": "V12 Pb1 O30\n1.0\n-7.346339 0.000000 0.000000\n1.834083 7.922153 0.000000\n-0.005198 -3.383974 -9.723794\nV Pb O\n12 1 30\ndirect\n0.832315 0.329752 0.903075 V\n0.331936 0.327356 0.900838 V\n0.857609 0.430416 0.593775 V\n0.357295 0.429600 0.592794 V\n0.555013 0.223588 0.112400 V\n0.058156 0.228209 0.113169 V\n0.942134 0.769234 0.885987 V\n0.439890 0.758960 0.880765 V\n0.140918 0.566260 0.404577 V\n0.642454 0.566686 0.404517 V\n0.669414 0.672786 0.102242 V\n0.167296 0.673831 0.102051 V\n0.495676 0.001292 0.602597 Pb\n0.772708 0.132080 0.783868 O\n0.295864 0.128062 0.780276 O\n0.601376 0.376070 0.949060 O\n0.085757 0.371418 0.945745 O\n0.797540 0.213875 0.536648 O\n0.309822 0.212647 0.535014 O\n0.000235 0.001062 0.001770 O\n0.500505 0.001872 0.004551 O\n0.554520 0.218611 0.269571 O\n0.055216 0.219970 0.268894 O\n0.868891 0.476857 0.779193 O\n0.369804 0.478673 0.776100 O\n0.623563 0.489955 0.572780 O\n0.120616 0.486720 0.571256 O\n0.315460 0.269236 0.075891 O\n0.818772 0.268605 0.075143 O\n0.690273 0.733591 0.929643 O\n0.176584 0.733582 0.929648 O\n0.878020 0.510988 0.424571 O\n0.377557 0.511037 0.425160 O\n0.630269 0.526148 0.220100 O\n0.132531 0.525323 0.219627 O\n0.946016 0.784048 0.732315 O\n0.445769 0.783437 0.724766 O\n0.693197 0.784076 0.465486 O\n0.198971 0.784089 0.465613 O\n0.907520 0.628260 0.056848 O\n0.406779 0.628224 0.049312 O\n0.714513 0.868059 0.216199 O\n0.219548 0.868655 0.216468 O\n",
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{
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"structure_string": "K4 Tb4 H4 S8 O32\n1.0\n8.823768 0.000000 0.000000\n0.000000 10.128003 0.000000\n0.000000 5.050409 8.885321\nK Tb H S O\n4 4 4 8 32\ndirect\n0.316528 0.285730 0.690691 K\n0.683472 0.714270 0.309309 K\n0.816528 0.714270 0.809309 K\n0.183472 0.285730 0.190691 K\n0.375376 0.753955 0.963341 Tb\n0.624624 0.246045 0.036659 Tb\n0.875376 0.246045 0.536659 Tb\n0.124624 0.753955 0.463341 Tb\n0.074263 0.833975 0.948018 H\n0.925737 0.166025 0.051982 H\n0.574263 0.166025 0.551982 H\n0.425737 0.833975 0.448018 H\n0.132971 0.558690 0.314060 S\n0.867029 0.441310 0.685940 S\n0.632971 0.441310 0.185940 S\n0.367029 0.558690 0.814060 S\n0.199495 0.997796 0.604186 S\n0.800505 0.002204 0.395814 S\n0.699495 0.002204 0.895814 S\n0.300505 0.997796 0.104186 S\n0.781334 0.921828 0.038336 O\n0.218666 0.078172 0.961664 O\n0.281334 0.078172 0.461664 O\n0.718666 0.921828 0.538336 O\n0.205299 0.592600 0.169988 O\n0.794701 0.407400 0.830012 O\n0.705299 0.407400 0.330012 O\n0.294701 0.592600 0.669988 O\n0.305143 0.945944 0.735251 O\n0.694857 0.054056 0.264749 O\n0.805143 0.054056 0.764749 O\n0.194857 0.945944 0.235251 O\n0.379607 0.860292 0.116996 O\n0.620393 0.139708 0.883004 O\n0.879607 0.139708 0.383004 O\n0.120393 0.860292 0.616996 O\n0.246404 0.562100 0.422291 O\n0.753596 0.437900 0.577709 O\n0.746404 0.437900 0.077709 O\n0.253596 0.562100 0.922291 O\n0.014804 0.671710 0.295599 O\n0.985196 0.328290 0.704401 O\n0.514804 0.328290 0.204401 O\n0.485196 0.671710 0.795599 O\n0.065440 0.403489 0.379408 O\n0.934560 0.596511 0.620592 O\n0.565440 0.596511 0.120592 O\n0.434560 0.403489 0.879408 O\n0.586366 0.902877 0.878078 O\n0.413634 0.097123 0.121922 O\n0.086366 0.097123 0.621922 O\n0.913634 0.902877 0.378078 O\n",
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"id": "mp-757831",
"created_at": "2022-09-04T14:41:06.187260Z",
"structure_string": "Li8 Co4 P8 O28\n1.0\n6.460170 3.980761 0.000000\n-6.460170 3.980761 0.000000\n0.000000 0.413838 10.986295\nLi Co P O\n8 4 8 28\ndirect\n0.722702 0.293799 0.997672 Li\n0.293799 0.722702 0.497672 Li\n0.719124 0.280876 0.750000 Li\n0.291166 0.708834 0.750000 Li\n0.708834 0.291166 0.250000 Li\n0.280876 0.719124 0.250000 Li\n0.706201 0.277298 0.502328 Li\n0.277298 0.706201 0.002328 Li\n0.689031 0.689832 0.886270 Co\n0.689832 0.689031 0.386270 Co\n0.310168 0.310969 0.613730 Co\n0.310969 0.310168 0.113730 Co\n0.700791 0.910177 0.631229 P\n0.910177 0.700791 0.131229 P\n0.906903 0.677334 0.633410 P\n0.677334 0.906903 0.133410 P\n0.322666 0.093097 0.866590 P\n0.093097 0.322666 0.366590 P\n0.089823 0.299209 0.868771 P\n0.299209 0.089823 0.368771 P\n0.908064 0.893741 0.626904 O\n0.893741 0.908064 0.126904 O\n0.584194 0.801993 0.519059 O\n0.801993 0.584194 0.019059 O\n0.802210 0.576162 0.755540 O\n0.576162 0.802210 0.255540 O\n0.589045 0.798733 0.749822 O\n0.798733 0.589045 0.249822 O\n0.782495 0.564868 0.524646 O\n0.564868 0.782495 0.024646 O\n0.283225 0.879926 0.874150 O\n0.879926 0.283225 0.374150 O\n0.872830 0.243891 0.873324 O\n0.243891 0.872830 0.373324 O\n0.756109 0.127170 0.626676 O\n0.127170 0.756109 0.126676 O\n0.120074 0.716775 0.625850 O\n0.716775 0.120074 0.125850 O\n0.435132 0.217505 0.975354 O\n0.217505 0.435132 0.475354 O\n0.201267 0.410955 0.750178 O\n0.410955 0.201267 0.250178 O\n0.423838 0.197790 0.744460 O\n0.197790 0.423838 0.244460 O\n0.198007 0.415806 0.980941 O\n0.415806 0.198007 0.480941 O\n0.106259 0.091936 0.873096 O\n0.091936 0.106259 0.373096 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.9006140166611294,
"density_atomic": 0.08494736947970825,
"volume": 565.0557550397834,
"volume_molar": 7.089261029370115,
"formula_full": "Li8 Co4 P8 O28",
"formula_reduced": "Li2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -344.09690923,
"energy_per_atom": -7.1686856089583335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.30890923,
"band_gap": 2.3733000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.941000Z",
"spacegroup": 15
}
]
}