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{
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{
"id": "mp-1176818",
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"structure_string": "Li2 Bi2 P8 O24\n1.0\n7.470706 0.000000 0.293266\n0.000000 9.004084 0.000000\n-1.186277 0.000000 8.303397\nLi Bi P O\n2 2 8 24\ndirect\n0.304156 0.233063 0.144024 Li\n0.695844 0.733063 0.855976 Li\n0.260990 0.011177 0.686242 Bi\n0.739010 0.511177 0.313758 Bi\n0.136792 0.631338 0.555741 P\n0.179663 0.568505 0.217864 P\n0.427565 0.403723 0.632598 P\n0.565849 0.274781 0.944681 P\n0.434151 0.774781 0.055319 P\n0.572435 0.903723 0.367402 P\n0.820337 0.068505 0.782136 P\n0.863208 0.131338 0.444259 P\n0.020966 0.068691 0.830886 O\n0.036593 0.045552 0.471678 O\n0.128787 0.779146 0.635637 O\n0.223449 0.652858 0.388391 O\n0.284800 0.534069 0.663112 O\n0.381331 0.846139 0.897097 O\n0.259575 0.687968 0.102772 O\n0.401717 0.176012 0.939026 O\n0.333050 0.259690 0.596586 O\n0.278520 0.424963 0.219866 O\n0.442185 0.961227 0.476800 O\n0.536515 0.403829 0.811088 O\n0.463485 0.903829 0.188912 O\n0.557815 0.461227 0.523200 O\n0.721480 0.924963 0.780134 O\n0.666950 0.759690 0.403414 O\n0.598283 0.676012 0.060974 O\n0.740425 0.187968 0.897228 O\n0.618669 0.346139 0.102903 O\n0.715200 0.034070 0.336888 O\n0.776551 0.152858 0.611609 O\n0.871213 0.279146 0.364363 O\n0.963407 0.545552 0.528322 O\n0.979033 0.568691 0.169114 O\n",
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"spacegroup": 4
},
{
"id": "mp-707135",
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"structure_string": "Al2 Si4 O11\n1.0\n5.227752 0.000000 0.000000\n2.517050 4.588213 0.000000\n0.844271 1.284711 9.597988\nAl Si O\n2 4 11\ndirect\n0.686436 0.686908 0.999950 Al\n0.313564 0.313092 0.000050 Al\n0.023920 0.714979 0.712009 Si\n0.976080 0.285021 0.287991 Si\n0.373371 0.066013 0.711654 Si\n0.626629 0.933987 0.288346 Si\n0.500000 0.500000 0.000000 O\n0.995225 0.618764 0.880341 O\n0.004775 0.381236 0.119659 O\n0.416989 0.041402 0.880443 O\n0.583011 0.958598 0.119557 O\n0.241285 0.412287 0.646426 O\n0.758715 0.587713 0.353574 O\n0.697272 0.869122 0.646254 O\n0.302728 0.130878 0.353746 O\n0.152832 0.946193 0.678738 O\n0.847168 0.053807 0.321262 O\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "Al-O-Si",
"density": 2.468967163558755,
"density_atomic": 0.07384314256903123,
"volume": 230.217721085039,
"volume_molar": 8.15531483423838,
"formula_full": "Al2 Si4 O11",
"formula_reduced": "Al2Si4O11",
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"energy": -139.46448046999998,
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"updated_at": "2021-11-28T01:37:28.355000Z",
"spacegroup": 2
},
{
"id": "mp-1094243",
"created_at": "2022-09-04T14:46:08.698291Z",
"structure_string": "Mg2 Sn4\n1.0\n1.678060 -8.540985 0.000000\n1.678060 8.540985 0.000000\n0.000000 0.000000 5.420509\nMg Sn\n2 4\ndirect\n0.111348 0.888652 0.250000 Mg\n0.888652 0.111348 0.750000 Mg\n0.443213 0.556787 0.250000 Sn\n0.776111 0.223889 0.250000 Sn\n0.223889 0.776111 0.750000 Sn\n0.556787 0.443213 0.750000 Sn\n",
"nsites": 6,
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"density": 5.594210341292663,
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"volume": 155.3765628002683,
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"formula_full": "Mg2 Sn4",
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"energy": -19.18875851,
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},
{
"id": "mp-1182043",
"created_at": "2022-09-04T14:46:08.698452Z",
"structure_string": "Cd3 P6 O30\n1.0\n6.192979 -10.726554 0.000000\n6.192979 10.726554 0.000000\n0.000000 0.000000 5.389478\nCd P O\n3 6 30\ndirect\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.000000 Cd\n0.813963 0.357566 0.490416 P\n0.642434 0.456397 0.490416 P\n0.543603 0.186037 0.490416 P\n0.186037 0.642434 0.509584 P\n0.357566 0.543603 0.509584 P\n0.456397 0.813963 0.509584 P\n0.687869 0.227820 0.552815 O\n0.772180 0.460049 0.552815 O\n0.539951 0.312131 0.552815 O\n0.312131 0.772180 0.447185 O\n0.227820 0.539951 0.447185 O\n0.460049 0.687869 0.447185 O\n0.516410 0.158266 0.218353 O\n0.841734 0.358144 0.218353 O\n0.641856 0.483590 0.218353 O\n0.483590 0.841734 0.781647 O\n0.158266 0.641856 0.781647 O\n0.358144 0.516410 0.781647 O\n0.375312 0.463437 0.324922 O\n0.536563 0.911875 0.324922 O\n0.088125 0.624688 0.324922 O\n0.624688 0.536563 0.675078 O\n0.463437 0.088125 0.675078 O\n0.911875 0.375312 0.675078 O\n0.302726 0.234019 0.867787 O\n0.765981 0.068707 0.867787 O\n0.931293 0.697274 0.867787 O\n0.697274 0.765981 0.132213 O\n0.234019 0.931293 0.132213 O\n0.068707 0.302726 0.132213 O\n0.797597 0.043342 0.669406 O\n0.956658 0.754255 0.669406 O\n0.245745 0.202403 0.669406 O\n0.202403 0.956658 0.330594 O\n0.043342 0.245745 0.330594 O\n0.754255 0.797597 0.330594 O\n",
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"elements": [
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"density": 2.3261538126707353,
"density_atomic": 0.054466325495426224,
"volume": 716.0387568879601,
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"formula_full": "Cd3 P6 O30",
"formula_reduced": "Cd(PO5)2",
"formula_anonymous": "AB2C10",
"energy": -240.56607456,
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"updated_at": "2021-11-28T01:37:23.806000Z",
"spacegroup": 147
},
{
"id": "mp-1215981",
"created_at": "2022-09-04T14:46:09.972209Z",
"structure_string": "Y2 Er2 Ni4\n1.0\n4.141864 0.000000 0.000000\n0.000000 5.442167 0.000000\n0.000000 0.000000 7.117646\nY Er Ni\n2 2 4\ndirect\n0.500000 0.377781 0.320530 Y\n0.500000 0.622219 0.820530 Y\n0.000000 0.121249 0.680098 Er\n0.000000 0.878751 0.180098 Er\n0.000000 0.632107 0.537097 Ni\n0.000000 0.367893 0.037097 Ni\n0.500000 0.870175 0.462276 Ni\n0.500000 0.129825 0.962276 Ni\n",
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"elements": [
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],
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"density": 7.732602201666055,
"density_atomic": 0.04986386103834518,
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"formula_full": "Y2 Er2 Ni4",
"formula_reduced": "YErNi2",
"formula_anonymous": "ABC2",
"energy": -48.83148905,
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},
{
"id": "mp-759121",
"created_at": "2022-09-04T14:46:08.668764Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.894275 0.000000 0.000000\n1.228098 6.385088 0.000000\n0.449541 2.191373 9.205695\nLi Fe Si O\n4 4 4 16\ndirect\n0.572413 0.844971 0.740434 Li\n0.433966 0.652954 0.328557 Li\n0.566034 0.347046 0.671443 Li\n0.427587 0.155029 0.259566 Li\n0.006416 0.934090 0.287844 Fe\n0.804170 0.638522 0.075318 Fe\n0.195830 0.361478 0.924682 Fe\n0.993584 0.065910 0.712156 Fe\n0.139120 0.712658 0.617843 Si\n0.279492 0.827234 0.999953 Si\n0.720508 0.172766 0.000047 Si\n0.860880 0.287342 0.382157 Si\n0.541925 0.732607 0.951358 O\n0.280022 0.898580 0.643908 O\n0.881082 0.810897 0.674210 O\n0.811355 0.935490 0.112623 O\n0.111153 0.656443 0.980017 O\n0.152710 0.699968 0.446224 O\n0.279126 0.847732 0.168526 O\n0.744195 0.525457 0.280324 O\n0.255805 0.474543 0.719676 O\n0.720874 0.152268 0.831474 O\n0.847290 0.300032 0.553776 O\n0.888847 0.343557 0.019983 O\n0.188645 0.064510 0.887377 O\n0.118918 0.189103 0.325790 O\n0.719978 0.101420 0.356092 O\n0.458075 0.267393 0.048642 O\n",
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"formula_full": "Li4 Fe4 Si4 O16",
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{
"id": "mp-26546",
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F\n0.178711 0.717329 0.674042 F\n0.070083 0.782671 0.825958 F\n0.352753 0.325958 0.217329 F\n0.396040 0.174042 0.282671 F\n0.987909 0.293832 0.341071 F\n0.122812 0.206168 0.158929 F\n0.828980 0.658929 0.793832 F\n0.781741 0.841071 0.706168 F\n0.012091 0.706168 0.658929 F\n0.877188 0.793832 0.841071 F\n0.171020 0.341071 0.206168 F\n0.218259 0.158929 0.293832 F\n0.628362 0.293248 0.340959 F\n0.762568 0.206752 0.159041 F\n0.469321 0.659041 0.793248 F\n0.421609 0.840959 0.706752 F\n0.371638 0.706752 0.659041 F\n0.237432 0.793248 0.840959 F\n0.530679 0.340959 0.206752 F\n0.578391 0.159041 0.293248 F\n0.714087 0.147860 0.499477 F\n0.861424 0.352140 0.000523 F\n0.713564 0.500523 0.647860 F\n0.361947 0.999477 0.852140 F\n0.285913 0.852140 0.500523 F\n0.138576 0.647860 0.999477 F\n0.286436 0.499477 0.352140 F\n0.638053 0.000523 0.147860 F\n0.885714 0.149494 0.501257 F\n0.036464 0.350506 0.998743 F\n0.886971 0.498743 0.649494 F\n0.535207 0.001257 0.850506 F\n0.114286 0.850506 0.498743 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{
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]
}