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{
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{
"id": "mp-555447",
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"structure_string": "Na4 Sc4 B8 O20\n1.0\n9.883854 0.000000 0.000000\n0.000000 5.999608 0.000000\n0.000000 2.320677 6.916769\nNa Sc B O\n4 4 8 20\ndirect\n0.581338 0.300873 0.220650 Na\n0.918662 0.800873 0.220650 Na\n0.081338 0.199127 0.779350 Na\n0.418662 0.699127 0.779350 Na\n0.827830 0.783212 0.754019 Sc\n0.172170 0.216788 0.245981 Sc\n0.672170 0.283212 0.754019 Sc\n0.327830 0.716788 0.245981 Sc\n0.619752 0.830314 0.090242 B\n0.119752 0.669686 0.909758 B\n0.380248 0.169686 0.909758 B\n0.904843 0.254165 0.445492 B\n0.595157 0.754165 0.445492 B\n0.880248 0.330314 0.090242 B\n0.095157 0.745835 0.554508 B\n0.404843 0.245835 0.554508 B\n0.330801 0.157111 0.730415 O\n0.499054 0.278732 0.920576 O\n0.704660 0.925345 0.934325 O\n0.830801 0.342889 0.269585 O\n0.331019 0.340608 0.386703 O\n0.958628 0.733097 0.552789 O\n0.168981 0.840608 0.386703 O\n0.000946 0.778732 0.920576 O\n0.669199 0.842889 0.269585 O\n0.795340 0.425345 0.934325 O\n0.668981 0.659392 0.613297 O\n0.041372 0.266903 0.447211 O\n0.541372 0.233097 0.552789 O\n0.500946 0.721268 0.079424 O\n0.458628 0.766903 0.447211 O\n0.204660 0.574655 0.065675 O\n0.295340 0.074655 0.065675 O\n0.999054 0.221268 0.079424 O\n0.169199 0.657111 0.730415 O\n0.831019 0.159392 0.613297 O\n",
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{
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"updated_at": "2021-11-28T01:37:43.579000Z",
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},
{
"id": "mp-1272732",
"created_at": "2022-09-04T14:46:39.227147Z",
"structure_string": "Na2 Ni2 O4\n1.0\n2.970343 -0.044806 -0.029438\n-1.522991 2.630795 0.058600\n-0.104158 0.184735 10.695121\nNa Ni O\n2 2 4\ndirect\n0.674204 0.336411 0.250030 Na\n0.325580 0.663493 0.749954 Na\n0.000241 0.000493 0.499999 Ni\n0.999910 0.999558 0.000014 Ni\n0.356721 0.655261 0.402238 O\n0.643908 0.345895 0.597737 O\n0.644456 0.299289 0.902291 O\n0.354980 0.699600 0.097737 O\n",
"nsites": 8,
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"elements": [
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"volume": 82.81407144329525,
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"formula_full": "Na2 Ni2 O4",
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"spacegroup": 15
},
{
"id": "mp-680061",
"created_at": "2022-09-04T14:46:39.311354Z",
"structure_string": "Rb12 Sn6 Ge18 O54\n1.0\n6.150769 -10.653444 0.000000\n6.150769 10.653444 0.000000\n0.000000 0.000000 10.862912\nRb Sn Ge O\n12 6 18 54\ndirect\n0.650067 0.648115 0.017699 Rb\n0.349933 0.998048 0.482301 Rb\n0.351885 0.001952 0.017699 Rb\n0.648115 0.998048 0.982301 Rb\n0.349933 0.351885 0.982301 Rb\n0.650067 0.001952 0.517699 Rb\n0.998048 0.648115 0.517699 Rb\n0.998048 0.349933 0.017699 Rb\n0.351885 0.349933 0.517699 Rb\n0.001952 0.351885 0.482301 Rb\n0.648115 0.650067 0.482301 Rb\n0.001952 0.650067 0.982301 Rb\n0.333333 0.666667 0.994586 Sn\n0.666667 0.333333 0.005414 Sn\n0.000000 0.000000 0.500000 Sn\n0.666667 0.333333 0.505414 Sn\n0.000000 0.000000 0.000000 Sn\n0.333333 0.666667 0.494586 Sn\n0.549012 0.715566 0.739756 Ge\n0.000000 0.178302 0.250000 Ge\n0.178302 0.000000 0.250000 Ge\n0.549012 0.833446 0.239756 Ge\n0.284434 0.833446 0.739756 Ge\n0.166554 0.715566 0.239756 Ge\n0.284434 0.450988 0.239756 Ge\n0.715566 0.549012 0.760244 Ge\n0.166554 0.450988 0.739756 Ge\n0.450988 0.166554 0.760244 Ge\n0.000000 0.821698 0.750000 Ge\n0.833446 0.284434 0.760244 Ge\n0.715566 0.166554 0.260244 Ge\n0.833446 0.549012 0.260244 Ge\n0.450988 0.284434 0.260244 Ge\n0.821698 0.000000 0.750000 Ge\n0.821698 0.821698 0.250000 Ge\n0.178302 0.178302 0.750000 Ge\n0.156119 0.064596 0.115119 O\n0.811522 0.452145 0.387868 O\n0.620553 0.620553 0.750000 O\n0.506375 0.229561 0.613801 O\n0.620553 0.000000 0.250000 O\n0.640623 0.452145 0.887868 O\n0.091523 0.935404 0.384881 O\n0.276814 0.770439 0.886199 O\n0.229561 0.723186 0.386199 O\n0.547855 0.188478 0.887868 O\n0.669446 0.797287 0.200710 O\n0.359377 0.547855 0.112132 O\n0.127841 0.797287 0.700710 O\n0.202713 0.872159 0.200710 O\n0.330554 0.202713 0.799290 O\n0.493625 0.770439 0.386199 O\n0.064596 0.156119 0.384881 O\n0.770439 0.493625 0.113801 O\n0.379447 0.379447 0.250000 O\n0.872159 0.202713 0.299290 O\n0.935404 0.843881 0.615119 O\n0.330554 0.127841 0.299290 O\n0.156119 0.091523 0.615119 O\n0.276814 0.506375 0.386199 O\n0.908477 0.064596 0.615119 O\n0.640623 0.188478 0.387868 O\n0.091523 0.156119 0.884881 O\n0.127841 0.330554 0.200710 O\n0.843881 0.935404 0.884881 O\n0.935404 0.091523 0.115119 O\n0.452145 0.811522 0.112132 O\n0.811522 0.359377 0.887868 O\n0.843881 0.908477 0.384881 O\n0.359377 0.811522 0.612132 O\n0.452145 0.640623 0.612132 O\n0.379447 0.000000 0.750000 O\n0.723186 0.493625 0.613801 O\n0.872159 0.669446 0.799290 O\n0.547855 0.359377 0.387868 O\n0.669446 0.872159 0.700710 O\n0.000000 0.379447 0.750000 O\n0.064596 0.908477 0.884881 O\n0.202713 0.330554 0.700710 O\n0.188478 0.640623 0.112132 O\n0.797287 0.127841 0.799290 O\n0.188478 0.547855 0.612132 O\n0.229561 0.506375 0.886199 O\n0.770439 0.276814 0.613801 O\n0.506375 0.276814 0.113801 O\n0.797287 0.669446 0.299290 O\n0.493625 0.723186 0.886199 O\n0.723186 0.229561 0.113801 O\n0.000000 0.620553 0.250000 O\n0.908477 0.843881 0.115119 O\n",
"nsites": 90,
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"elements": [
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"O"
],
"chemical_system": "Ge-O-Rb-Sn",
"density": 4.55994069674602,
"density_atomic": 0.06321888156124363,
"volume": 1423.6253122069554,
"volume_molar": 9.525857799565813,
"formula_full": "Rb12 Sn6 Ge18 O54",
"formula_reduced": "Rb2Sn(GeO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -571.6903990799999,
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"updated_at": "2021-11-28T01:37:41.356000Z",
"spacegroup": 165
},
{
"id": "mp-567573",
"created_at": "2022-09-04T14:46:38.725855Z",
"structure_string": "Rb2 U1 Br6\n1.0\n0.000000 5.605390 5.605390\n5.605390 0.000000 5.605390\n5.605390 5.605390 0.000000\nRb U Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 U\n0.751908 0.248092 0.751908 Br\n0.248092 0.751908 0.248092 Br\n0.751908 0.751908 0.248092 Br\n0.248092 0.248092 0.751908 Br\n0.751908 0.248092 0.248092 Br\n0.248092 0.751908 0.751908 Br\n",
"nsites": 9,
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],
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"density": 4.187979349307433,
"density_atomic": 0.025550241566267493,
"volume": 352.2471588637416,
"volume_molar": 23.569799699861488,
"formula_full": "Rb2 U1 Br6",
"formula_reduced": "Rb2UBr6",
"formula_anonymous": "AB2C6",
"energy": -40.39743479,
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"updated_at": "2021-11-28T01:37:48.356000Z",
"spacegroup": 225
},
{
"id": "mp-9236",
"created_at": "2022-09-04T14:46:38.729032Z",
"structure_string": "U4 Si8 Mo6\n1.0\n6.905385 0.000000 0.000000\n0.000000 6.744336 0.000000\n0.000000 2.339617 6.486732\nU Si Mo\n4 8 6\ndirect\n0.664175 0.443439 0.185958 U\n0.164175 0.056561 0.814042 U\n0.335825 0.556561 0.814042 U\n0.835825 0.943439 0.185958 U\n0.866984 0.133268 0.501910 Si\n0.366984 0.366732 0.498090 Si\n0.133016 0.866732 0.498090 Si\n0.633016 0.633268 0.501910 Si\n0.544156 0.871636 0.909447 Si\n0.044156 0.628364 0.090553 Si\n0.955844 0.371636 0.909447 Si\n0.455844 0.128364 0.090553 Si\n0.663721 0.253998 0.756079 Mo\n0.163721 0.246002 0.243921 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.336279 0.746002 0.243921 Mo\n0.836279 0.753998 0.756079 Mo\n",
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"elements": [
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],
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"density": 9.632502154125028,
"density_atomic": 0.059582600490447134,
"volume": 302.10161778497627,
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"formula_full": "U4 Si8 Mo6",
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"energy": -160.89382899999998,
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},
{
"id": "mp-1255615",
"created_at": "2022-09-04T14:46:38.994305Z",
"structure_string": "Li16 V8 Si4 P8 O48\n1.0\n-7.776995 -4.492565 0.004922\n-2.592535 4.479859 -6.717533\n5.196755 -9.019182 -6.763487\nLi V Si P O\n16 8 4 8 48\ndirect\n0.964850 0.445048 0.297912 Li\n0.745509 0.757009 0.251095 Li\n0.655332 0.759100 0.493374 Li\n0.755655 0.758049 0.749613 Li\n0.452656 0.545888 0.209457 Li\n0.962253 0.032616 0.697615 Li\n0.844749 0.759011 0.993881 Li\n0.537120 0.031949 0.198126 Li\n0.440103 0.000698 0.809870 Li\n0.166934 0.223227 0.990079 Li\n0.533065 0.457056 0.803297 Li\n0.058093 0.997416 0.309691 Li\n0.265145 0.246545 0.245273 Li\n0.334282 0.224451 0.493139 Li\n0.235091 0.247219 0.744437 Li\n0.047051 0.545177 0.708586 Li\n0.748735 0.464131 0.108762 V\n0.249270 0.965542 0.108147 V\n0.751224 0.464296 0.608648 V\n0.751676 0.036437 0.389505 V\n0.250229 0.967072 0.607242 V\n0.747817 0.036576 0.889214 V\n0.255280 0.531970 0.394097 V\n0.243854 0.532446 0.893794 V\n0.453446 0.253151 0.001827 Si\n0.398411 0.896468 0.351263 Si\n0.102146 0.896865 0.851317 Si\n0.046036 0.253973 0.501651 Si\n0.948834 0.751287 0.501067 P\n0.897774 0.098066 0.146999 P\n0.551129 0.749979 0.000527 P\n0.604580 0.401492 0.351997 P\n0.895160 0.401172 0.851954 P\n0.602946 0.097434 0.646674 P\n0.102489 0.597924 0.149137 P\n0.396966 0.596761 0.648401 P\n0.930288 0.593914 0.170167 O\n0.851608 0.273602 0.161962 O\n0.845005 0.817447 0.413523 O\n0.662308 0.685415 0.085005 O\n0.850841 0.019151 0.036621 O\n0.946404 0.124942 0.428511 O\n0.837166 0.686668 0.585345 O\n0.457945 0.874735 0.067257 O\n0.946807 0.384675 0.573139 O\n0.919994 0.904267 0.829945 O\n0.829655 0.993463 0.232593 O\n0.671116 0.508319 0.266335 O\n0.580827 0.902069 0.329900 O\n0.553750 0.382732 0.073469 O\n0.650504 0.483656 0.461456 O\n0.828910 0.508377 0.766534 O\n0.325522 0.007262 0.261270 O\n0.656074 0.228825 0.337205 O\n0.360055 0.708118 0.337258 O\n0.843601 0.228613 0.837122 O\n0.341102 0.179537 0.090360 O\n0.849518 0.482800 0.961693 O\n0.341306 0.980580 0.466179 O\n0.432650 0.394429 0.330824 O\n0.569103 0.591716 0.670012 O\n0.648889 0.016138 0.536723 O\n0.147795 0.517773 0.038695 O\n0.655769 0.817272 0.914011 O\n0.653882 0.270948 0.660261 O\n0.148196 0.772573 0.160780 O\n0.351954 0.771051 0.658271 O\n0.171105 0.494385 0.235758 O\n0.669422 0.992616 0.732776 O\n0.351562 0.514113 0.538670 O\n0.454449 0.624661 0.937674 O\n0.431427 0.102306 0.668411 O\n0.328148 0.494684 0.735979 O\n0.176257 0.006075 0.760617 O\n0.068979 0.099653 0.169113 O\n0.047421 0.626450 0.440015 O\n0.552677 0.123768 0.928766 O\n0.158168 0.322390 0.409890 O\n0.039799 0.878569 0.567310 O\n0.160976 0.980136 0.965638 O\n0.341562 0.322875 0.910440 O\n0.157306 0.180893 0.590708 O\n0.139088 0.708101 0.837089 O\n0.067226 0.393756 0.831056 O\n",
"nsites": 84,
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"elements": [
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"V",
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"P",
"O"
],
"chemical_system": "Li-O-P-Si-V",
"density": 2.901432857053831,
"density_atomic": 0.08913135801624172,
"volume": 942.4292624902374,
"volume_molar": 6.756478184594283,
"formula_full": "Li16 V8 Si4 P8 O48",
"formula_reduced": "Li4V2Si(PO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -632.61143269,
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"energy_uncorrected": -586.03543269,
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"spacegroup": 1
},
{
"id": "mp-761162",
"created_at": "2022-09-04T14:46:39.050817Z",
"structure_string": "Li4 Mn6 O2 F12\n1.0\n-1.611762 5.955780 0.342471\n3.707968 -2.172755 7.094912\n6.642712 0.874971 -0.255170\nLi Mn O F\n4 6 2 12\ndirect\n0.694679 0.481960 0.858446 Li\n0.306025 0.518212 0.142671 Li\n0.892042 0.066145 0.313895 Li\n0.107528 0.934451 0.685694 Li\n0.230061 0.660288 0.568421 Mn\n0.770288 0.338918 0.433245 Mn\n0.360323 0.067654 0.255841 Mn\n0.090087 0.227591 0.820274 Mn\n0.910883 0.772208 0.180609 Mn\n0.638341 0.932365 0.742373 Mn\n0.077226 0.867064 0.418415 O\n0.922613 0.133001 0.581305 O\n0.908377 0.441945 0.706253 F\n0.091720 0.557540 0.295785 F\n0.552307 0.873548 0.435697 F\n0.445705 0.126839 0.562019 F\n0.391674 0.452434 0.721799 F\n0.609325 0.547697 0.279701 F\n0.220078 0.996669 0.969882 F\n0.781247 0.003365 0.027246 F\n0.830495 0.731274 0.872530 F\n0.169018 0.268953 0.127471 F\n0.667692 0.277593 0.139839 F\n0.332265 0.722288 0.860588 F\n",
"nsites": 24,
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"elements": [
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