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{
"id": "mp-634706",
"created_at": "2022-09-04T14:43:13.576004Z",
"structure_string": "Ni1 O2\n1.0\n-1.371813 2.507428 3.308569\n1.371813 -2.507428 3.308569\n1.371813 2.507428 -3.308569\nNi O\n1 2\ndirect\n0.500000 0.000000 0.500000 Ni\n0.320547 0.320547 0.000000 O\n0.679453 0.679453 0.000000 O\n",
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"volume": 45.522234638403816,
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"formula_full": "Ni1 O2",
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{
"id": "mp-778228",
"created_at": "2022-09-04T14:43:13.584801Z",
"structure_string": "Gd8 W12 O48\n1.0\n10.371394 0.000000 0.000000\n0.000000 10.256752 0.000000\n0.000000 10.159014 14.267035\nGd W O\n8 12 48\ndirect\n0.970616 0.633441 0.118587 Gd\n0.033727 0.137776 0.618077 Gd\n0.533727 0.862224 0.881923 Gd\n0.470616 0.366559 0.381413 Gd\n0.529384 0.633441 0.618587 Gd\n0.466273 0.137776 0.118077 Gd\n0.966273 0.862224 0.381923 Gd\n0.029384 0.366559 0.881413 Gd\n0.748755 0.474093 0.499933 W\n0.619589 0.753396 0.143303 W\n0.879903 0.035348 0.857312 W\n0.379903 0.964652 0.642688 W\n0.119589 0.246604 0.356697 W\n0.248755 0.525907 0.000067 W\n0.751245 0.474093 0.999933 W\n0.880411 0.753396 0.643303 W\n0.620097 0.035348 0.357312 W\n0.120097 0.964652 0.142688 W\n0.380411 0.246604 0.856697 W\n0.251245 0.525907 0.500067 W\n0.098930 0.800232 0.132211 O\n0.342874 0.503932 0.419978 O\n0.176381 0.336510 0.588028 O\n0.410133 0.066516 0.862794 O\n0.872567 0.323721 0.564418 O\n0.789313 0.700869 0.166208 O\n0.711989 0.024971 0.832379 O\n0.642713 0.414460 0.443230 O\n0.980943 0.067171 0.763476 O\n0.522566 0.589583 0.235576 O\n0.578118 0.788108 0.032513 O\n0.925973 0.850405 0.966156 O\n0.425973 0.149595 0.533844 O\n0.078118 0.211892 0.467487 O\n0.022566 0.410417 0.264424 O\n0.480943 0.932829 0.736524 O\n0.142713 0.585540 0.056770 O\n0.211989 0.975029 0.667621 O\n0.289313 0.299131 0.333792 O\n0.372567 0.676279 0.935582 O\n0.842874 0.496068 0.080022 O\n0.910133 0.933484 0.637206 O\n0.676381 0.663490 0.911972 O\n0.598930 0.199768 0.367789 O\n0.401070 0.800232 0.632211 O\n0.323619 0.336510 0.088028 O\n0.089867 0.066516 0.362794 O\n0.157126 0.503932 0.919978 O\n0.627433 0.323721 0.064418 O\n0.710687 0.700869 0.666208 O\n0.788011 0.024971 0.332379 O\n0.857287 0.414460 0.943230 O\n0.519057 0.067171 0.263476 O\n0.977434 0.589583 0.735576 O\n0.921882 0.788108 0.532513 O\n0.574027 0.850405 0.466156 O\n0.074027 0.149595 0.033844 O\n0.421882 0.211892 0.967487 O\n0.477434 0.410417 0.764424 O\n0.019057 0.932829 0.236524 O\n0.357287 0.585540 0.556770 O\n0.288011 0.975029 0.167621 O\n0.210687 0.299131 0.833792 O\n0.127433 0.676279 0.435582 O\n0.589867 0.933484 0.137206 O\n0.823619 0.663490 0.411972 O\n0.657126 0.496068 0.580022 O\n0.901070 0.199768 0.867789 O\n",
"nsites": 68,
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"elements": [
"Gd",
"W",
"O"
],
"chemical_system": "Gd-O-W",
"density": 4.630408388779566,
"density_atomic": 0.04480517709743971,
"volume": 1517.6817592332584,
"volume_molar": 13.440725269098692,
"formula_full": "Gd8 W12 O48",
"formula_reduced": "Gd2(WO4)3",
"formula_anonymous": "A2B3C12",
"energy": -691.86300309,
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"band_gap": 3.6577,
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"updated_at": "2021-11-28T01:36:09.077000Z",
"spacegroup": 14
},
{
"id": "mp-1209500",
"created_at": "2022-09-04T14:43:13.586344Z",
"structure_string": "Rb8 Nd4 Br20\n1.0\n8.797326 0.000000 0.000000\n0.000000 9.375963 0.000000\n0.000000 0.000000 14.139788\nRb Nd Br\n8 4 20\ndirect\n0.947117 0.004967 0.827733 Rb\n0.052883 0.995033 0.172267 Rb\n0.447117 0.995033 0.672267 Rb\n0.052883 0.504967 0.172267 Rb\n0.552883 0.004967 0.327733 Rb\n0.947117 0.495033 0.827733 Rb\n0.552883 0.495033 0.327733 Rb\n0.447117 0.504967 0.672267 Rb\n0.925554 0.750000 0.504410 Nd\n0.074446 0.250000 0.495590 Nd\n0.425554 0.250000 0.995590 Nd\n0.574446 0.750000 0.004410 Nd\n0.120713 0.750000 0.673752 Br\n0.879287 0.250000 0.326248 Br\n0.620713 0.250000 0.826248 Br\n0.379287 0.750000 0.173752 Br\n0.839575 0.042162 0.573596 Br\n0.160425 0.957838 0.426404 Br\n0.339575 0.957838 0.926404 Br\n0.160425 0.542162 0.426404 Br\n0.660425 0.042162 0.073596 Br\n0.839575 0.457838 0.573596 Br\n0.660425 0.457838 0.073596 Br\n0.339575 0.542162 0.926404 Br\n0.586455 0.750000 0.509696 Br\n0.413545 0.250000 0.490304 Br\n0.086455 0.250000 0.990304 Br\n0.913545 0.750000 0.009696 Br\n0.658955 0.750000 0.801808 Br\n0.341045 0.250000 0.198192 Br\n0.158955 0.250000 0.698192 Br\n0.841045 0.750000 0.301808 Br\n",
"nsites": 32,
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"elements": [
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"Nd",
"Br"
],
"chemical_system": "Br-Nd-Rb",
"density": 4.070258049110584,
"density_atomic": 0.02743724552564625,
"volume": 1166.2978329981715,
"volume_molar": 21.948780369993635,
"formula_full": "Rb8 Nd4 Br20",
"formula_reduced": "Rb2NdBr5",
"formula_anonymous": "AB2C5",
"energy": -130.5024965,
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"updated_at": "2021-11-28T01:36:16.287000Z",
"spacegroup": 62
},
{
"id": "mp-1194832",
"created_at": "2022-09-04T14:43:13.588166Z",
"structure_string": "Li8 H32 S8 N8 O32\n1.0\n5.036795 0.000000 0.000000\n0.000000 10.381998 0.000000\n0.000000 0.000000 17.128708\nLi H S N O\n8 32 8 8 32\ndirect\n0.045699 0.526105 0.500064 Li\n0.954301 0.473895 0.000064 Li\n0.045699 0.973895 0.000064 Li\n0.954301 0.026105 0.500064 Li\n0.545624 0.724110 0.503258 Li\n0.454376 0.275890 0.003258 Li\n0.545624 0.775890 0.003258 Li\n0.454376 0.224110 0.503258 Li\n0.001208 0.731162 0.729002 H\n0.998792 0.268838 0.229002 H\n0.001208 0.768838 0.229002 H\n0.998792 0.231162 0.729002 H\n0.958817 0.629839 0.650156 H\n0.041183 0.370161 0.150156 H\n0.958817 0.870161 0.150156 H\n0.041183 0.129839 0.650156 H\n0.889653 0.787697 0.642340 H\n0.110347 0.212303 0.142340 H\n0.889653 0.712303 0.142340 H\n0.110347 0.287697 0.642340 H\n0.208371 0.738111 0.650322 H\n0.791629 0.261889 0.150322 H\n0.208371 0.761889 0.150322 H\n0.791629 0.238111 0.650322 H\n0.513484 0.511999 0.275391 H\n0.486516 0.488001 0.775391 H\n0.513484 0.988001 0.775391 H\n0.486516 0.011999 0.275391 H\n0.456594 0.614529 0.352801 H\n0.543406 0.385471 0.852801 H\n0.456594 0.885471 0.852801 H\n0.543406 0.114529 0.352801 H\n0.703221 0.504773 0.357263 H\n0.296779 0.495227 0.857263 H\n0.703221 0.995227 0.857263 H\n0.296779 0.004773 0.357263 H\n0.617779 0.957452 0.360798 H\n0.382221 0.042548 0.860798 H\n0.617779 0.542548 0.860798 H\n0.382221 0.457452 0.360798 H\n0.042281 0.771560 0.400207 S\n0.957719 0.228440 0.900207 S\n0.042281 0.728440 0.900207 S\n0.957719 0.271560 0.400207 S\n0.457675 0.977267 0.602905 S\n0.542325 0.022733 0.102905 S\n0.457675 0.522733 0.102905 S\n0.542325 0.477267 0.602905 S\n0.015693 0.721576 0.668179 N\n0.984307 0.278424 0.168179 N\n0.015693 0.778424 0.168179 N\n0.984307 0.221576 0.668179 N\n0.514306 0.522176 0.336313 N\n0.485694 0.477824 0.836313 N\n0.514306 0.977824 0.836313 N\n0.485694 0.022176 0.336313 N\n0.336903 0.757242 0.408154 O\n0.663097 0.242758 0.908154 O\n0.336903 0.742758 0.908154 O\n0.663097 0.257242 0.408154 O\n0.911415 0.697708 0.464994 O\n0.088585 0.302292 0.964994 O\n0.911415 0.802292 0.964994 O\n0.088585 0.197708 0.464994 O\n0.954670 0.720679 0.323929 O\n0.045330 0.279321 0.823929 O\n0.954670 0.779321 0.823929 O\n0.045330 0.220679 0.323929 O\n0.970948 0.911261 0.407485 O\n0.029052 0.088739 0.907485 O\n0.970948 0.588739 0.907485 O\n0.029052 0.411261 0.407485 O\n0.162803 0.989321 0.594490 O\n0.837197 0.010679 0.094490 O\n0.162803 0.510679 0.094490 O\n0.837197 0.489321 0.594490 O\n0.412591 0.551531 0.538027 O\n0.587409 0.448469 0.038027 O\n0.412591 0.948469 0.038027 O\n0.587409 0.051531 0.538027 O\n0.457903 0.530282 0.679064 O\n0.542097 0.469718 0.179064 O\n0.457903 0.969718 0.179064 O\n0.542097 0.030282 0.679064 O\n0.533742 0.838234 0.596384 O\n0.466258 0.161766 0.096384 O\n0.533742 0.661766 0.096384 O\n0.466258 0.338234 0.596384 O\n",
"nsites": 88,
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"elements": [
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"H",
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"density_atomic": 0.09824780360482825,
"volume": 895.6943236507667,
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"formula_full": "Li8 H32 S8 N8 O32",
"formula_reduced": "LiH4SNO4",
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"energy": -512.66853988,
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"spacegroup": 29
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{
"id": "mp-636287",
"created_at": "2022-09-04T14:43:15.591324Z",
"structure_string": "Eu3 Ga4 Ni4\n1.0\n-3.727195 3.727195 3.727195\n3.727195 -3.727195 3.727195\n3.727195 3.727195 -3.727195\nEu Ga Ni\n3 4 4\ndirect\n0.500000 0.000000 0.500000 Eu\n0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.604449 Ga\n0.395551 0.395551 0.395551 Ga\n0.000000 0.604449 0.000000 Ga\n0.604449 0.000000 0.000000 Ga\n0.000000 0.000000 0.240191 Ni\n0.759809 0.759809 0.759809 Ni\n0.240191 0.000000 0.000000 Ni\n0.000000 0.240191 0.000000 Ni\n",
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"elements": [
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"formula_full": "Eu3 Ga4 Ni4",
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"updated_at": "2021-11-28T01:36:02.396000Z",
"spacegroup": 217
},
{
"id": "mp-778108",
"created_at": "2022-09-04T14:43:13.510109Z",
"structure_string": "Li4 Mn2 V2 P8 O28\n1.0\n4.867677 -8.322723 -0.008976\n4.836056 8.304002 -0.008556\n-2.276185 0.004483 6.677314\nLi Mn V P O\n4 2 2 8 28\ndirect\n0.158387 0.019007 0.675919 Li\n0.729801 0.090386 0.323982 Li\n0.233445 0.593617 0.326465 Li\n0.655745 0.517535 0.672721 Li\n0.394299 0.392983 0.269137 Mn\n0.358016 0.857149 0.730532 Mn\n0.857234 0.356305 0.727383 V\n0.893003 0.892217 0.272315 V\n0.110836 0.291492 0.521954 P\n0.750299 0.033685 0.912481 P\n0.250332 0.539031 0.911748 P\n0.460558 0.139092 0.482555 P\n0.609034 0.788265 0.517581 P\n0.714089 0.497475 0.086013 P\n0.214213 0.000794 0.089669 P\n0.960206 0.639981 0.477950 P\n0.074430 0.113232 0.484848 O\n0.361122 0.032482 0.609356 O\n0.582500 0.015208 0.915021 O\n0.081981 0.518462 0.909742 O\n0.222378 0.378388 0.753219 O\n0.373718 0.029271 0.249875 O\n0.234955 0.171105 0.091293 O\n0.212589 0.390513 0.392887 O\n0.454478 0.295851 0.504319 O\n0.137954 0.675502 0.517981 O\n0.637255 0.173385 0.517183 O\n0.861726 0.187310 0.851328 O\n0.363874 0.693165 0.850050 O\n0.212858 0.915631 0.887776 O\n0.721642 0.415749 0.887094 O\n0.334445 0.537871 0.112424 O\n0.835568 0.029859 0.111989 O\n0.062551 0.889928 0.153652 O\n0.559308 0.383142 0.143801 O\n0.575667 0.610229 0.478922 O\n0.452384 0.793229 0.496896 O\n0.952070 0.294997 0.507995 O\n0.859289 0.535453 0.603988 O\n0.719167 0.873583 0.749857 O\n0.875031 0.528049 0.247164 O\n0.733355 0.665881 0.085032 O\n0.717769 0.891354 0.395673 O\n0.954862 0.797738 0.492231 O\n",
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"formula_full": "Li4 Mn2 V2 P8 O28",
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},
{
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