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{
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"structure_string": "Mn4 Nb8 O24\n1.0\n5.148277 0.000000 0.000000\n0.000000 5.896774 0.000000\n0.000000 0.000000 14.651016\nMn Nb O\n4 8 24\ndirect\n0.750000 0.676439 0.000000 Mn\n0.250000 0.823561 0.500000 Mn\n0.250000 0.323561 0.000000 Mn\n0.750000 0.176439 0.500000 Mn\n0.240967 0.818576 0.837797 Nb\n0.740967 0.681424 0.662203 Nb\n0.259033 0.818576 0.162203 Nb\n0.759033 0.681424 0.337797 Nb\n0.240967 0.318576 0.662203 Nb\n0.740967 0.181424 0.837797 Nb\n0.259033 0.318576 0.337797 Nb\n0.759033 0.181424 0.162203 Nb\n0.912408 0.371143 0.744620 O\n0.412408 0.128857 0.755380 O\n0.587592 0.371143 0.255380 O\n0.087592 0.128857 0.244620 O\n0.087592 0.628857 0.255380 O\n0.587592 0.871143 0.244620 O\n0.412408 0.628857 0.744620 O\n0.912408 0.871143 0.755380 O\n0.904448 0.381977 0.081229 O\n0.404448 0.118023 0.418771 O\n0.595552 0.381977 0.918771 O\n0.095552 0.118023 0.581229 O\n0.939112 0.899866 0.099036 O\n0.439112 0.600134 0.400964 O\n0.560888 0.899866 0.900964 O\n0.060888 0.600134 0.599036 O\n0.060888 0.100134 0.900964 O\n0.560888 0.399866 0.599036 O\n0.439112 0.100134 0.099036 O\n0.939112 0.399866 0.400964 O\n0.904448 0.881977 0.418771 O\n0.404448 0.618023 0.081229 O\n0.595552 0.881977 0.581229 O\n0.095552 0.618023 0.918771 O\n",
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{
"id": "mp-1214294",
"created_at": "2022-09-04T14:43:41.404503Z",
"structure_string": "C28 Cl32\n1.0\n11.056680 0.000000 0.000000\n0.000000 10.493103 0.000000\n0.000000 4.718402 10.866648\nC Cl\n28 32\ndirect\n0.271169 0.998633 0.459455 C\n0.728831 0.001367 0.540545 C\n0.771169 0.001367 0.040545 C\n0.228831 0.998633 0.959455 C\n0.763685 0.855207 0.086838 C\n0.236315 0.144793 0.913162 C\n0.263685 0.144793 0.413162 C\n0.736315 0.855207 0.586838 C\n0.362254 0.935534 0.416338 C\n0.637746 0.064466 0.583662 C\n0.862254 0.064466 0.083662 C\n0.137746 0.935534 0.916338 C\n0.814031 0.610907 0.243087 C\n0.185969 0.389093 0.756913 C\n0.314031 0.389093 0.256913 C\n0.685969 0.610907 0.743087 C\n0.949394 0.981003 0.165291 C\n0.050606 0.018997 0.834709 C\n0.449394 0.018997 0.334709 C\n0.550606 0.981003 0.665291 C\n0.942329 0.834187 0.211208 C\n0.057671 0.165813 0.788792 C\n0.442329 0.165813 0.288792 C\n0.557671 0.834187 0.711208 C\n0.842741 0.767912 0.180767 C\n0.157259 0.232088 0.819233 C\n0.342741 0.232088 0.319233 C\n0.657259 0.767912 0.680767 C\n0.842911 0.530302 0.136760 Cl\n0.157089 0.469698 0.863240 Cl\n0.342911 0.469698 0.363240 Cl\n0.657089 0.530302 0.636760 Cl\n0.892453 0.511442 0.381394 Cl\n0.107547 0.488558 0.618606 Cl\n0.392453 0.488558 0.118606 Cl\n0.607547 0.511442 0.881394 Cl\n0.868681 0.241305 0.032218 Cl\n0.131319 0.758695 0.967782 Cl\n0.368681 0.758695 0.467782 Cl\n0.631319 0.241305 0.532218 Cl\n0.565102 0.252344 0.203622 Cl\n0.434898 0.747656 0.796378 Cl\n0.065102 0.747656 0.296378 Cl\n0.934898 0.252344 0.703622 Cl\n0.565890 0.940127 0.291643 Cl\n0.434110 0.059873 0.708357 Cl\n0.065890 0.059873 0.208357 Cl\n0.934110 0.940127 0.791643 Cl\n0.329661 0.896733 0.066878 Cl\n0.670339 0.103267 0.933122 Cl\n0.829661 0.103267 0.433122 Cl\n0.170339 0.896733 0.566878 Cl\n0.656852 0.587391 0.289574 Cl\n0.343148 0.412609 0.710426 Cl\n0.156852 0.412609 0.210426 Cl\n0.843148 0.587391 0.789574 Cl\n0.656453 0.790015 0.019164 Cl\n0.343547 0.209985 0.980836 Cl\n0.156453 0.209985 0.480836 Cl\n0.843547 0.790015 0.519164 Cl\n",
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},
{
"id": "mp-1019545",
"created_at": "2022-09-04T14:41:46.501829Z",
"structure_string": "Be6 P12 N24\n1.0\n4.629053 -6.388754 0.000000\n4.629053 6.388754 0.000000\n-4.188341 0.000000 6.685964\nBe P N\n6 12 24\ndirect\n0.961725 0.732377 0.556283 Be\n0.556283 0.961725 0.732377 Be\n0.732377 0.556283 0.961725 Be\n0.038275 0.267623 0.443717 Be\n0.443717 0.038275 0.267623 Be\n0.267623 0.443717 0.038275 Be\n0.601377 0.777227 0.370236 P\n0.370236 0.601377 0.777227 P\n0.777227 0.370236 0.601377 P\n0.398623 0.222773 0.629764 P\n0.629764 0.398623 0.222773 P\n0.222773 0.629764 0.398623 P\n0.930223 0.113369 0.707945 P\n0.707945 0.930223 0.113369 P\n0.113369 0.707945 0.930223 P\n0.069777 0.886631 0.292055 P\n0.292055 0.069777 0.886631 P\n0.886631 0.292055 0.069777 P\n0.831861 0.875337 0.547646 N\n0.547646 0.831861 0.875337 N\n0.875337 0.547646 0.831861 N\n0.168139 0.124663 0.452354 N\n0.452354 0.168139 0.124663 N\n0.124663 0.452354 0.168139 N\n0.087485 0.751463 0.412890 N\n0.412890 0.087485 0.751463 N\n0.751463 0.412890 0.087485 N\n0.912515 0.248537 0.587110 N\n0.587110 0.912515 0.248537 N\n0.248537 0.587110 0.912515 N\n0.136036 0.836042 0.802689 N\n0.802689 0.136036 0.836042 N\n0.836042 0.802689 0.136036 N\n0.863964 0.163958 0.197311 N\n0.197311 0.863964 0.163958 N\n0.163958 0.197311 0.863964 N\n0.787025 0.480643 0.456776 N\n0.456776 0.787025 0.480643 N\n0.480643 0.456776 0.787025 N\n0.212975 0.519357 0.543224 N\n0.543224 0.212975 0.519357 N\n0.519357 0.543224 0.212975 N\n",
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"updated_at": "2021-11-28T01:35:40.163000Z",
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},
{
"id": "mp-17863",
"created_at": "2022-09-04T14:48:01.423138Z",
"structure_string": "Mn4 Si2 P8 O28\n1.0\n2.586483 8.669229 0.000000\n-2.586483 8.669229 0.000000\n0.000000 2.854200 12.233882\nMn Si P O\n4 2 8 28\ndirect\n0.910485 0.596796 0.631194 Mn\n0.403204 0.089515 0.868806 Mn\n0.089515 0.403204 0.368806 Mn\n0.596796 0.910485 0.131194 Mn\n0.859805 0.140195 0.750000 Si\n0.140195 0.859805 0.250000 Si\n0.704281 0.028696 0.416588 P\n0.971304 0.295719 0.083412 P\n0.295719 0.971304 0.583412 P\n0.028696 0.704281 0.916588 P\n0.527061 0.226709 0.634494 P\n0.773291 0.472939 0.865506 P\n0.472939 0.773291 0.365506 P\n0.226709 0.527061 0.134494 P\n0.896858 0.980101 0.332178 O\n0.019899 0.103142 0.167822 O\n0.103142 0.019899 0.667822 O\n0.980101 0.896858 0.832178 O\n0.162472 0.233351 0.546710 O\n0.766649 0.837528 0.953290 O\n0.837528 0.766649 0.453290 O\n0.233351 0.162472 0.046710 O\n0.571712 0.739371 0.626926 O\n0.260629 0.428288 0.873074 O\n0.428288 0.260629 0.373074 O\n0.739371 0.571712 0.126926 O\n0.697210 0.119230 0.517634 O\n0.880770 0.302790 0.982366 O\n0.285352 0.624715 0.179685 O\n0.375285 0.714648 0.320315 O\n0.714648 0.375285 0.820315 O\n0.624715 0.285352 0.679685 O\n0.490386 0.227569 0.121130 O\n0.772431 0.509614 0.378870 O\n0.509614 0.772431 0.878870 O\n0.227569 0.490386 0.621130 O\n0.377369 0.002039 0.297493 O\n0.997961 0.622631 0.202507 O\n0.622631 0.997961 0.702507 O\n0.002039 0.377369 0.797493 O\n0.119230 0.697210 0.017634 O\n0.302790 0.880770 0.482366 O\n",
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"formula_full": "Mn4 Si2 P8 O28",
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{
"id": "mp-740710",
"created_at": "2022-09-04T14:42:17.791517Z",
"structure_string": "Na4 Li2 P6 H16 O26\n1.0\n6.978505 0.000000 0.000000\n-2.911549 9.003516 0.000000\n-2.461864 -1.695798 9.537773\nNa Li P H O\n4 2 6 16 26\ndirect\n0.568812 0.946703 0.849947 Na\n0.431188 0.053297 0.150053 Na\n0.189978 0.659685 0.964939 Na\n0.810022 0.340315 0.035061 Na\n0.636286 0.748303 0.610720 Li\n0.363714 0.251697 0.389280 Li\n0.267089 0.296139 0.964646 P\n0.732911 0.703861 0.035354 P\n0.177162 0.220739 0.660758 P\n0.822838 0.779261 0.339242 P\n0.077238 0.980801 0.821170 P\n0.922762 0.019199 0.178830 P\n0.271976 0.797259 0.545417 H\n0.728024 0.202741 0.454583 H\n0.280938 0.693564 0.656577 H\n0.719062 0.306436 0.343423 H\n0.570299 0.211709 0.715160 H\n0.429701 0.788291 0.284840 H\n0.795585 0.206698 0.744233 H\n0.204415 0.793302 0.255767 H\n0.515190 0.458817 0.633393 H\n0.484810 0.541183 0.366607 H\n0.656956 0.566099 0.774899 H\n0.343044 0.433901 0.225101 H\n0.922586 0.576996 0.680377 H\n0.077414 0.423004 0.319623 H\n0.026875 0.454823 0.677296 H\n0.973125 0.545177 0.322704 H\n0.303830 0.327943 0.812729 O\n0.696170 0.672057 0.187271 O\n0.079865 0.131081 0.915858 O\n0.920135 0.868919 0.084142 O\n0.826140 0.594941 0.982455 O\n0.173860 0.405059 0.017545 O\n0.536433 0.717763 0.945247 O\n0.463567 0.282237 0.054753 O\n0.161444 0.053456 0.693888 O\n0.838556 0.946544 0.306112 O\n0.328423 0.258998 0.574178 O\n0.671577 0.741002 0.425822 O\n0.963032 0.235826 0.613436 O\n0.036968 0.764174 0.386564 O\n0.850710 0.884573 0.764690 O\n0.149290 0.115427 0.235310 O\n0.237235 0.918992 0.898689 O\n0.762765 0.081008 0.101311 O\n0.372630 0.776289 0.622636 O\n0.627370 0.223711 0.377364 O\n0.679910 0.193702 0.787068 O\n0.320090 0.806298 0.212932 O\n0.632828 0.554759 0.672660 O\n0.367172 0.445241 0.327340 O\n0.060539 0.563218 0.708904 O\n0.939461 0.436782 0.291096 O\n",
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"formula_full": "Na4 Li2 P6 H16 O26",
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},
{
"id": "mp-1212431",
"created_at": "2022-09-04T14:39:41.433941Z",
"structure_string": "K6 Al6 Si6 W8 O24\n1.0\n9.454405 0.000000 0.000000\n0.116060 9.555158 0.000000\n0.133329 0.042851 9.617239\nK Al Si W O\n6 6 6 8 24\ndirect\n0.195350 0.591555 0.875362 K\n0.641543 0.983168 0.342716 K\n0.149384 0.188816 0.481889 K\n0.223843 0.622084 0.402773 K\n0.717487 0.599491 0.898268 K\n0.767331 0.177900 0.846478 K\n0.718317 0.861578 0.657420 Al\n0.466098 0.360740 0.905650 Al\n0.471917 0.365159 0.403269 Al\n0.961977 0.618288 0.151119 Al\n0.977301 0.115074 0.150553 Al\n0.214185 0.858902 0.649144 Al\n0.471894 0.610051 0.650350 Si\n0.222006 0.370967 0.159867 Si\n0.469887 0.113275 0.644790 Si\n0.721173 0.362189 0.151189 Si\n0.964531 0.866403 0.905196 Si\n0.972448 0.876726 0.405343 Si\n0.834466 0.580497 0.432463 W\n0.322354 0.057053 0.197045 W\n0.956064 0.450600 0.678128 W\n0.109364 0.225519 0.836300 W\n0.349844 0.017955 0.902475 W\n0.630165 0.911820 0.004049 W\n0.374966 0.766116 0.104603 W\n0.786178 0.267026 0.484531 W\n0.325516 0.708023 0.648112 O\n0.619769 0.364760 0.012495 O\n0.629035 0.333978 0.298517 O\n0.611878 0.711200 0.656995 O\n0.803625 0.515221 0.161713 O\n0.959628 0.732724 0.304165 O\n0.836145 0.870021 0.512459 O\n0.328359 0.010056 0.667217 O\n0.319504 0.380713 0.299391 O\n0.804854 0.877646 0.825186 O\n0.122200 0.876033 0.489865 O\n0.474069 0.515793 0.508210 O\n0.468851 0.505685 0.788889 O\n0.961032 0.722458 0.999633 O\n0.448265 0.211702 0.509013 O\n0.468565 0.201478 0.796313 O\n0.960601 0.014320 0.305200 O\n0.973346 0.008040 0.999975 O\n0.610666 0.014348 0.633785 O\n0.090222 0.851303 0.787815 O\n0.835525 0.234174 0.134961 O\n0.316711 0.373925 0.016010 O\n0.138858 0.216003 0.180418 O\n0.109303 0.502840 0.157595 O\n",
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},
{
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"id": "mp-26192",
"created_at": "2022-09-04T14:41:05.207131Z",
"structure_string": "Li2 Ni4 P10 O32\n1.0\n18.462403 0.000000 -0.361424\n0.000000 6.812889 0.000000\n0.014480 0.000000 5.036443\nLi Ni P O\n2 4 10 32\ndirect\n0.968143 0.644185 0.735719 Li\n0.468143 0.355815 0.735719 Li\n0.092915 0.814220 0.261091 Ni\n0.592915 0.185780 0.261091 Ni\n0.406540 0.819938 0.738535 Ni\n0.906540 0.180062 0.738535 Ni\n0.128027 0.536930 0.743802 P\n0.249998 0.752795 0.005634 P\n0.628027 0.463070 0.743802 P\n0.418699 0.126058 0.227560 P\n0.581323 0.873321 0.773889 P\n0.081323 0.126679 0.773889 P\n0.371768 0.532735 0.251015 P\n0.749998 0.247205 0.005634 P\n0.918699 0.873942 0.227560 P\n0.871768 0.467265 0.251015 P\n0.290187 0.605246 0.209302 O\n0.571579 0.940596 0.061521 O\n0.511481 0.787640 0.656767 O\n0.117009 0.974662 0.600572 O\n0.303861 0.865131 0.845664 O\n0.883241 0.036209 0.384654 O\n0.112758 0.562701 0.449599 O\n0.011481 0.212360 0.656767 O\n0.358770 0.302671 0.208107 O\n0.612758 0.437299 0.449599 O\n0.617009 0.025338 0.600572 O\n0.432646 0.082150 0.933861 O\n0.572687 0.368811 0.922920 O\n0.071579 0.059404 0.061521 O\n0.858770 0.697329 0.208107 O\n0.422206 0.613864 0.046079 O\n0.638396 0.691929 0.798990 O\n0.195846 0.867105 0.160266 O\n0.932646 0.917850 0.933861 O\n0.709185 0.398209 0.809346 O\n0.383241 0.963791 0.384654 O\n0.072687 0.631189 0.922920 O\n0.695846 0.132895 0.160266 O\n0.393126 0.556928 0.541471 O\n0.485612 0.211324 0.373656 O\n0.985612 0.788675 0.373656 O\n0.893126 0.443072 0.541471 O\n0.790187 0.394754 0.209302 O\n0.922206 0.386136 0.046079 O\n0.803861 0.134869 0.845664 O\n0.209185 0.601791 0.809346 O\n0.138396 0.308071 0.798990 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.805541850063329,
"density_atomic": 0.07576582070625755,
"volume": 633.5310507107811,
"volume_molar": 7.9483607566896275,
"formula_full": "Li2 Ni4 P10 O32",
"formula_reduced": "LiNi2P5O16",
"formula_anonymous": "AB2C5D16",
"energy": -348.68177008000004,
"energy_per_atom": -7.264203543333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.53377008,
"band_gap": 0.3856,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.4323426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.993000Z",
"spacegroup": 7
}
]
}