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{
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{
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{
"id": "mp-1221184",
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"structure_string": "Na4 P6 Pb1 O18\n1.0\n-7.233912 0.018207 1.512332\n1.555837 6.887634 3.666367\n-0.027244 -0.032475 -7.945991\nNa P Pb O\n4 6 1 18\ndirect\n0.180286 0.346162 0.528014 Na\n0.826201 0.659797 0.488879 Na\n0.495128 0.508104 0.998156 Na\n0.119039 0.762217 0.953318 Na\n0.764934 0.336568 0.653777 P\n0.230566 0.669054 0.345567 P\n0.508748 0.221273 0.266842 P\n0.492022 0.779112 0.727235 P\n0.225688 0.021464 0.705358 P\n0.767982 0.978655 0.301230 P\n0.909752 0.198609 0.023884 Pb\n0.253372 0.228211 0.753409 O\n0.742461 0.772789 0.255295 O\n0.298183 0.186264 0.200702 O\n0.704364 0.829092 0.794756 O\n0.196650 0.887329 0.467919 O\n0.793997 0.114235 0.537487 O\n0.070928 0.937570 0.761315 O\n0.925237 0.065071 0.249168 O\n0.379354 0.654088 0.781095 O\n0.635233 0.334838 0.210041 O\n0.255130 0.638976 0.152581 O\n0.730938 0.366375 0.844294 O\n0.079837 0.525862 0.345300 O\n0.921497 0.474813 0.657876 O\n0.433485 0.684035 0.485270 O\n0.565864 0.322587 0.509586 O\n0.426451 0.984823 0.794468 O\n0.566673 0.012027 0.207176 O\n",
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"formula_full": "Na4 P6 Pb1 O18",
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{
"id": "mp-1195911",
"created_at": "2022-09-04T14:43:57.374922Z",
"structure_string": "Sr2 Yb8 Si10 O34\n1.0\n19.802200 0.000000 0.000000\n0.000000 5.637646 0.000000\n0.000000 1.952715 6.711964\nSr Yb Si O\n2 8 10 34\ndirect\n0.250000 0.757361 0.750615 Sr\n0.750000 0.242639 0.249385 Sr\n0.043071 0.701667 0.112501 Yb\n0.543071 0.298333 0.887499 Yb\n0.956929 0.298333 0.887499 Yb\n0.456929 0.701667 0.112501 Yb\n0.162081 0.357050 0.467963 Yb\n0.662081 0.642950 0.532037 Yb\n0.837919 0.642950 0.532037 Yb\n0.337919 0.357050 0.467963 Yb\n0.250000 0.926028 0.270480 Si\n0.750000 0.073972 0.729520 Si\n0.139095 0.228541 0.000726 Si\n0.639095 0.771459 0.999274 Si\n0.860905 0.771459 0.999274 Si\n0.360905 0.228541 0.000726 Si\n0.060138 0.800300 0.594802 Si\n0.560138 0.199700 0.405198 Si\n0.939862 0.199700 0.405198 Si\n0.439862 0.800300 0.594802 Si\n0.250000 0.112252 0.411815 O\n0.750000 0.887748 0.588185 O\n0.250000 0.644093 0.410242 O\n0.750000 0.355907 0.589758 O\n0.184286 0.976272 0.115102 O\n0.684286 0.023728 0.884898 O\n0.815714 0.023728 0.884898 O\n0.315714 0.976272 0.115102 O\n0.179735 0.368021 0.795771 O\n0.679735 0.631979 0.204229 O\n0.820265 0.631979 0.204229 O\n0.320265 0.368021 0.795771 O\n0.066352 0.118516 0.953571 O\n0.566352 0.881484 0.046429 O\n0.933648 0.881484 0.046429 O\n0.433648 0.118516 0.953571 O\n0.129473 0.407320 0.144672 O\n0.629473 0.592680 0.855328 O\n0.870527 0.592680 0.855328 O\n0.370527 0.407320 0.144672 O\n0.129069 0.945562 0.628700 O\n0.629069 0.054438 0.371300 O\n0.870931 0.054438 0.371300 O\n0.370931 0.945562 0.628700 O\n0.029524 0.633447 0.804668 O\n0.529524 0.366553 0.195332 O\n0.970476 0.366553 0.195332 O\n0.470476 0.633447 0.804668 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.077782 0.645721 0.437908 O\n0.577782 0.354279 0.562092 O\n0.922218 0.354279 0.562092 O\n0.422218 0.645721 0.437908 O\n",
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"elements": [
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"volume": 749.3088518249241,
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"formula_full": "Sr2 Yb8 Si10 O34",
"formula_reduced": "SrYb4Si5O17",
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"energy": -409.15326304,
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},
{
"id": "mp-1235129",
"created_at": "2022-09-04T14:43:57.573331Z",
"structure_string": "Li1 Ga4 W2 O12\n1.0\n4.712918 0.060800 0.000000\n0.060797 4.712990 0.000000\n0.000000 0.000000 9.240886\nLi Ga W O\n1 4 2 12\ndirect\n0.310323 0.310335 0.000000 Li\n0.009232 0.009231 0.337326 Ga\n0.009232 0.009231 0.662674 Ga\n0.525423 0.525418 0.179760 Ga\n0.525423 0.525418 0.820240 Ga\n0.973407 0.973406 0.000000 W\n0.504248 0.504248 0.500000 W\n0.181311 0.181300 0.166142 O\n0.181311 0.181300 0.833858 O\n0.204296 0.204286 0.500000 O\n0.301727 0.693670 0.000000 O\n0.304090 0.693920 0.342191 O\n0.304090 0.693920 0.657809 O\n0.693933 0.304099 0.342191 O\n0.693933 0.304099 0.657809 O\n0.693675 0.301741 0.000000 O\n0.797254 0.797259 0.500000 O\n0.803467 0.803483 0.174091 O\n0.803467 0.803483 0.825909 O\n",
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"formula_full": "Li1 Ga4 W2 O12",
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{
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"structure_string": "Ag8 S4 N8 O8\n1.0\n5.498076 0.000000 0.000000\n0.000000 7.593358 0.000000\n0.000000 0.663816 10.705620\nAg S N O\n8 4 8 8\ndirect\n0.311231 0.015924 0.675182 Ag\n0.811231 0.984076 0.824818 Ag\n0.688769 0.984076 0.324818 Ag\n0.188769 0.015924 0.175182 Ag\n0.109900 0.311463 0.945204 Ag\n0.609900 0.688537 0.554796 Ag\n0.890100 0.688537 0.054796 Ag\n0.390100 0.311463 0.445204 Ag\n0.938758 0.319157 0.643604 S\n0.438758 0.680843 0.856396 S\n0.061242 0.680843 0.356396 S\n0.561242 0.319157 0.143604 S\n0.211490 0.270448 0.616315 N\n0.711490 0.729552 0.883685 N\n0.788510 0.729552 0.383685 N\n0.288510 0.270448 0.116315 N\n0.913949 0.242182 0.783735 N\n0.413949 0.757818 0.716265 N\n0.086051 0.757818 0.216265 N\n0.586051 0.242182 0.283735 N\n0.762942 0.232882 0.560826 O\n0.262942 0.767118 0.939174 O\n0.237058 0.767118 0.439174 O\n0.737058 0.232882 0.060826 O\n0.410413 0.485625 0.863070 O\n0.910413 0.514375 0.636930 O\n0.589587 0.514375 0.136930 O\n0.089587 0.485625 0.363070 O\n",
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{
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"structure_string": "Na2 Mg12 V2\n1.0\n5.190255 0.000000 0.000000\n0.000000 6.334289 0.000000\n0.000000 0.000000 11.067332\nNa Mg V\n2 12 2\ndirect\n0.500000 0.500000 0.168599 Na\n0.500000 0.000000 0.668599 Na\n0.000000 0.751353 0.082491 Mg\n0.000000 0.248647 0.082491 Mg\n0.000000 0.000000 0.334102 Mg\n0.500000 0.259509 0.412635 Mg\n0.500000 0.740491 0.412635 Mg\n0.500000 0.000000 0.167524 Mg\n0.000000 0.251353 0.582491 Mg\n0.000000 0.748647 0.582491 Mg\n0.000000 0.500000 0.834102 Mg\n0.500000 0.759509 0.912635 Mg\n0.500000 0.240491 0.912635 Mg\n0.500000 0.500000 0.667524 Mg\n0.000000 0.500000 0.339523 V\n0.000000 0.000000 0.839523 V\n",
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{
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"structure_string": "La1 Hg2\n1.0\n2.785284 -4.824253 0.000000\n2.785284 4.824253 0.000000\n0.000000 0.000000 3.594469\nLa Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.944869 Hg\n0.333333 0.666667 0.055131 Hg\n",
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{
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"structure_string": "Li3 Mn1 Si2 O7\n1.0\n4.665344 0.000000 0.000000\n-2.315661 4.826697 0.000000\n-0.100486 -1.265465 6.639025\nLi Mn Si O\n3 1 2 7\ndirect\n0.713883 0.422572 0.150919 Li\n0.837437 0.704485 0.551692 Li\n0.284351 0.569679 0.832160 Li\n0.000615 0.007086 0.011777 Mn\n0.584593 0.155144 0.712453 Si\n0.438362 0.841780 0.289328 Si\n0.750106 0.087814 0.208150 O\n0.882835 0.440639 0.689639 O\n0.371773 0.231333 0.886716 O\n0.688013 0.919573 0.784968 O\n0.513826 0.587727 0.324224 O\n0.340159 0.982128 0.502663 O\n0.134973 0.749934 0.117251 O\n",
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{
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{
"id": "mp-581237",
"created_at": "2022-09-04T14:43:57.333924Z",
"structure_string": "K12 Fe8 P12 O48\n1.0\n4.807280 8.272179 0.000000\n-4.807280 8.272179 0.000000\n0.000000 8.099597 14.925822\nK Fe P O\n12 8 12 48\ndirect\n0.310778 0.529423 0.679590 K\n0.073466 0.336616 0.419172 K\n0.724818 0.275182 0.750000 K\n0.529423 0.310778 0.179590 K\n0.336616 0.073466 0.919172 K\n0.000000 0.500000 0.000000 K\n0.275182 0.724818 0.250000 K\n0.926534 0.663384 0.580828 K\n0.689222 0.470577 0.320410 K\n0.470577 0.689222 0.820410 K\n0.500000 0.000000 0.500000 K\n0.663384 0.926534 0.080828 K\n0.832763 0.809453 0.823829 Fe\n0.809453 0.832763 0.323829 Fe\n0.167237 0.190547 0.176171 Fe\n0.788445 0.277007 0.965903 Fe\n0.722993 0.211555 0.534097 Fe\n0.277007 0.788445 0.465903 Fe\n0.190547 0.167237 0.676171 Fe\n0.211555 0.722993 0.034097 Fe\n0.040015 0.988826 0.621961 P\n0.348738 0.399467 0.481450 P\n0.988826 0.040016 0.121961 P\n0.963465 0.423407 0.809915 P\n0.651262 0.600533 0.518550 P\n0.399467 0.348738 0.981450 P\n0.600533 0.651262 0.018550 P\n0.011174 0.959985 0.878039 P\n0.959985 0.011174 0.378039 P\n0.036535 0.576593 0.190085 P\n0.423407 0.963465 0.309915 P\n0.576593 0.036535 0.690085 P\n0.919106 0.624045 0.279505 O\n0.624045 0.919106 0.779505 O\n0.770152 0.691843 0.448066 O\n0.838447 0.120948 0.082242 O\n0.530495 0.279600 0.487109 O\n0.963866 0.594894 0.797564 O\n0.879052 0.161553 0.417758 O\n0.436608 0.783891 0.330194 O\n0.847675 0.071891 0.931755 O\n0.295642 0.556363 0.511222 O\n0.594894 0.963866 0.297564 O\n0.665699 0.559715 0.612579 O\n0.279600 0.530495 0.987109 O\n0.080894 0.375955 0.720495 O\n0.691843 0.770152 0.948066 O\n0.295184 0.023291 0.394257 O\n0.947482 0.925122 0.216030 O\n0.120948 0.838447 0.582242 O\n0.704816 0.976709 0.605743 O\n0.556363 0.295642 0.011222 O\n0.071891 0.847675 0.431755 O\n0.052518 0.074878 0.783970 O\n0.559715 0.665699 0.112579 O\n0.074878 0.052518 0.283970 O\n0.928109 0.152325 0.568245 O\n0.704358 0.443637 0.488778 O\n0.023291 0.295184 0.894257 O\n0.816825 0.979085 0.376742 O\n0.720400 0.469505 0.012891 O\n0.308157 0.229848 0.051934 O\n0.976709 0.704816 0.105743 O\n0.563392 0.216109 0.669806 O\n0.405106 0.036134 0.702436 O\n0.334301 0.440285 0.387421 O\n0.216109 0.563392 0.169806 O\n0.036134 0.405106 0.202436 O\n0.443637 0.704358 0.988778 O\n0.183175 0.020915 0.623258 O\n0.161553 0.879052 0.917758 O\n0.020915 0.183175 0.123258 O\n0.229848 0.308157 0.551934 O\n0.152325 0.928109 0.068245 O\n0.925122 0.947482 0.716030 O\n0.783891 0.436608 0.830194 O\n0.375955 0.080894 0.220495 O\n0.979085 0.816825 0.876742 O\n0.440285 0.334301 0.887421 O\n0.469505 0.720400 0.512891 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"K",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-K-O-P",
"density": 2.8754065255322656,
"density_atomic": 0.06739107613246745,
"volume": 1187.100794217142,
"volume_molar": 8.936110098854279,
"formula_full": "K12 Fe8 P12 O48",
"formula_reduced": "K3Fe2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -582.46570822,
"energy_per_atom": -7.28082135275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.44170822,
"band_gap": 2.1097,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.433000Z",
"spacegroup": 15
},
{
"id": "mp-29153",
"created_at": "2022-09-04T14:43:57.340274Z",
"structure_string": "Zr4 Ni2 P2\n1.0\n3.649041 0.000000 0.000000\n0.000000 5.267749 0.000000\n0.000000 2.595954 7.026349\nZr Ni P\n4 2 2\ndirect\n0.250000 0.717658 0.074550 Zr\n0.750000 0.282342 0.925450 Zr\n0.250000 0.220633 0.570247 Zr\n0.750000 0.779367 0.429753 Zr\n0.250000 0.646966 0.710224 Ni\n0.750000 0.353034 0.289776 Ni\n0.250000 0.142689 0.212124 P\n0.750000 0.857311 0.787876 P\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"P"
],
"chemical_system": "Ni-P-Zr",
"density": 6.691112011915929,
"density_atomic": 0.05923200764624729,
"volume": 135.06211114400492,
"volume_molar": 10.167038058149528,
"formula_full": "Zr4 Ni2 P2",
"formula_reduced": "Zr2NiP",
"formula_anonymous": "ABC2",
"energy": -64.51719301,
"energy_per_atom": -8.06464912625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.51719301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040098,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.740000Z",
"spacegroup": 11
}
]
}