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{
"id": "mp-978268",
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{
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"structure_string": "Nb8 Se4 F56\n1.0\n17.597017 0.000000 0.000000\n0.000000 7.823616 0.000000\n0.000000 2.155218 8.788339\nNb Se F\n8 4 56\ndirect\n0.818594 0.778509 0.228434 Nb\n0.318594 0.221491 0.271566 Nb\n0.181406 0.221491 0.771566 Nb\n0.681406 0.778509 0.728434 Nb\n0.538665 0.215909 0.672155 Nb\n0.038665 0.784091 0.827845 Nb\n0.461335 0.784091 0.327845 Nb\n0.961335 0.215909 0.172155 Nb\n0.862934 0.164761 0.628925 Se\n0.362934 0.835239 0.871075 Se\n0.137066 0.835239 0.371075 Se\n0.637066 0.164761 0.128925 Se\n0.667312 0.178513 0.307633 F\n0.167312 0.821487 0.192367 F\n0.332688 0.821487 0.692367 F\n0.832688 0.178513 0.807633 F\n0.700917 0.320365 0.032440 F\n0.200917 0.679635 0.467560 F\n0.299083 0.679635 0.967560 F\n0.799083 0.320365 0.532440 F\n0.566514 0.318511 0.128213 F\n0.066514 0.681489 0.371787 F\n0.433486 0.681489 0.871787 F\n0.933486 0.318511 0.628213 F\n0.757037 0.972124 0.661571 F\n0.257037 0.027876 0.838429 F\n0.242963 0.027876 0.338429 F\n0.742963 0.972124 0.161571 F\n0.600606 0.619380 0.794777 F\n0.100606 0.380620 0.705223 F\n0.399394 0.380620 0.205223 F\n0.899394 0.619380 0.294777 F\n0.758098 0.608185 0.767330 F\n0.258098 0.391815 0.732670 F\n0.241902 0.391815 0.232670 F\n0.741902 0.608185 0.267330 F\n0.678209 0.843069 0.919271 F\n0.178209 0.156931 0.580729 F\n0.321791 0.156931 0.080729 F\n0.821791 0.843069 0.419271 F\n0.662337 0.782984 0.520676 F\n0.162337 0.217016 0.979324 F\n0.337663 0.217016 0.479324 F\n0.837663 0.782984 0.020676 F\n0.600938 0.989983 0.676222 F\n0.100938 0.010017 0.823778 F\n0.399062 0.010017 0.323778 F\n0.899062 0.989983 0.176222 F\n0.456396 0.047106 0.757681 F\n0.956396 0.952894 0.742319 F\n0.543604 0.952894 0.242319 F\n0.043604 0.047106 0.257681 F\n0.627918 0.345926 0.607475 F\n0.127918 0.654074 0.892525 F\n0.372082 0.654074 0.392525 F\n0.872082 0.345926 0.107475 F\n0.476485 0.407709 0.679638 F\n0.976485 0.592291 0.820362 F\n0.523515 0.592291 0.320362 F\n0.023515 0.407709 0.179638 F\n0.575515 0.178179 0.884336 F\n0.075515 0.821821 0.615664 F\n0.424485 0.821821 0.115664 F\n0.924485 0.178179 0.384336 F\n0.512149 0.203605 0.473179 F\n0.012149 0.796395 0.026821 F\n0.487851 0.796395 0.526821 F\n0.987851 0.203605 0.973179 F\n",
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{
"id": "mp-1198796",
"created_at": "2022-09-04T14:42:06.551166Z",
"structure_string": "Rb16 Sn16 F48\n1.0\n13.924065 0.000000 0.000000\n0.000000 8.412632 0.000000\n0.000000 2.100431 15.163682\nRb Sn F\n16 16 48\ndirect\n0.522760 0.434889 0.130899 Rb\n0.022760 0.565111 0.369101 Rb\n0.477240 0.565111 0.869101 Rb\n0.977240 0.434889 0.630899 Rb\n0.490061 0.925908 0.130515 Rb\n0.990061 0.074092 0.369485 Rb\n0.509939 0.074092 0.869485 Rb\n0.009939 0.925908 0.630515 Rb\n0.234879 0.995746 0.250547 Rb\n0.734879 0.004254 0.249453 Rb\n0.765121 0.004254 0.749453 Rb\n0.265121 0.995746 0.750547 Rb\n0.765292 0.508229 0.244080 Rb\n0.265292 0.491771 0.255920 Rb\n0.234708 0.491771 0.755920 Rb\n0.734708 0.508229 0.744080 Rb\n0.728668 0.732573 0.987990 Sn\n0.228668 0.267427 0.512010 Sn\n0.271332 0.267427 0.012010 Sn\n0.771332 0.732573 0.487990 Sn\n0.745318 0.237087 0.997556 Sn\n0.245318 0.762913 0.502444 Sn\n0.254682 0.762913 0.002444 Sn\n0.754682 0.237087 0.497556 Sn\n0.988627 0.822160 0.137936 Sn\n0.488627 0.177840 0.362064 Sn\n0.011373 0.177840 0.862064 Sn\n0.511373 0.822160 0.637936 Sn\n0.002988 0.319999 0.134198 Sn\n0.502988 0.680001 0.365802 Sn\n0.997012 0.680001 0.865802 Sn\n0.497012 0.319999 0.634198 Sn\n0.748233 0.811951 0.108180 F\n0.248233 0.188049 0.391820 F\n0.251767 0.188049 0.891820 F\n0.751767 0.811951 0.608180 F\n0.717688 0.493639 0.064980 F\n0.217688 0.506361 0.435020 F\n0.282312 0.506361 0.935020 F\n0.782312 0.493639 0.564980 F\n0.579585 0.738780 0.000394 F\n0.079585 0.261220 0.499606 F\n0.420415 0.261220 0.999606 F\n0.920415 0.738780 0.500394 F\n0.703076 0.027302 0.935451 F\n0.203076 0.972698 0.564549 F\n0.296924 0.972698 0.064549 F\n0.796924 0.027302 0.435451 F\n0.638795 0.165211 0.089972 F\n0.138795 0.834789 0.410028 F\n0.361205 0.834789 0.910028 F\n0.861205 0.165211 0.589972 F\n0.647720 0.360670 0.909192 F\n0.147720 0.639330 0.590808 F\n0.352280 0.639330 0.090808 F\n0.852280 0.360670 0.409192 F\n0.115831 0.736658 0.203010 F\n0.615831 0.263342 0.296990 F\n0.884169 0.263342 0.796990 F\n0.384169 0.736658 0.703010 F\n0.917168 0.820119 0.259732 F\n0.417168 0.179881 0.240268 F\n0.082832 0.179881 0.740268 F\n0.582832 0.820119 0.759732 F\n0.047950 0.057804 0.173783 F\n0.547950 0.942196 0.326217 F\n0.952050 0.942196 0.826217 F\n0.452050 0.057804 0.673783 F\n0.949028 0.556548 0.170334 F\n0.449028 0.443452 0.329666 F\n0.050972 0.443452 0.829666 F\n0.550972 0.556548 0.670334 F\n0.084480 0.329810 0.248254 F\n0.584480 0.670190 0.251746 F\n0.915520 0.670190 0.751746 F\n0.415520 0.329810 0.748254 F\n0.882714 0.237534 0.209039 F\n0.382714 0.762466 0.290961 F\n0.117286 0.762466 0.790961 F\n0.617286 0.237534 0.709039 F\n",
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{
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{
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{
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{
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{
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{
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"structure_string": "La4 Mg8 H28 Pd4\n1.0\n4.766288 0.000000 0.000000\n0.000000 8.111083 0.000000\n0.000000 0.000000 11.753604\nLa Mg H Pd\n4 8 28 4\ndirect\n0.998862 0.449216 0.219279 La\n0.001138 0.949216 0.280721 La\n0.498862 0.050784 0.780721 La\n0.501138 0.550784 0.719279 La\n0.984258 0.341212 0.899327 Mg\n0.015742 0.841212 0.600673 Mg\n0.484258 0.158788 0.100673 Mg\n0.515742 0.658788 0.399327 Mg\n0.997802 0.726304 0.898343 Mg\n0.002198 0.226304 0.601657 Mg\n0.497802 0.773696 0.101657 Mg\n0.502198 0.273696 0.398343 Mg\n0.534269 0.400024 0.130704 H\n0.465731 0.900024 0.369296 H\n0.034269 0.099976 0.869296 H\n0.965731 0.599976 0.630704 H\n0.113492 0.515033 0.017677 H\n0.886508 0.015033 0.482323 H\n0.613492 0.984967 0.982323 H\n0.386508 0.484967 0.517677 H\n0.596932 0.659326 0.947154 H\n0.403068 0.159326 0.552846 H\n0.096932 0.840674 0.052846 H\n0.903068 0.340674 0.447154 H\n0.531675 0.324965 0.889592 H\n0.468325 0.824965 0.610408 H\n0.031675 0.175035 0.110408 H\n0.968325 0.675035 0.389592 H\n0.276012 0.786394 0.786978 H\n0.723988 0.286394 0.713022 H\n0.776012 0.713606 0.213022 H\n0.223988 0.213606 0.286978 H\n0.977071 0.531477 0.800633 H\n0.022929 0.031477 0.699367 H\n0.477071 0.968523 0.199367 H\n0.522929 0.468523 0.300633 H\n0.752649 0.793925 0.766961 H\n0.247351 0.293925 0.733039 H\n0.252649 0.706075 0.233039 H\n0.747351 0.206075 0.266961 H\n0.470031 0.472260 0.994711 Pd\n0.529969 0.972260 0.505289 Pd\n0.970031 0.027740 0.005289 Pd\n0.029969 0.527740 0.494711 Pd\n",
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{
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"structure_string": "Rb4 Mg2\n1.0\n2.323554 7.696706 0.000000\n-2.323554 7.696706 0.000000\n0.000000 4.192199 10.371444\nRb Mg\n4 2\ndirect\n0.170490 0.170490 0.863008 Rb\n0.829510 0.829510 0.136992 Rb\n0.517558 0.517558 0.309037 Rb\n0.482442 0.482442 0.690963 Rb\n0.201836 0.201836 0.456970 Mg\n0.798164 0.798164 0.543030 Mg\n",
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"elements": [
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],
"chemical_system": "Mg-Rb",
"density": 1.7479231594618512,
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"volume": 370.95983531248567,
"volume_molar": 37.232872409303454,
"formula_full": "Rb4 Mg2",
"formula_reduced": "Rb2Mg",
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"updated_at": "2021-11-28T01:35:42.763000Z",
"spacegroup": 12
},
{
"id": "mp-1196972",
"created_at": "2022-09-04T14:42:06.839781Z",
"structure_string": "K12 Ag12 P12 Se36\n1.0\n11.419902 0.000000 0.000000\n0.000000 8.659689 0.000000\n0.000000 1.187189 21.288835\nK Ag P Se\n12 12 12 36\ndirect\n0.844142 0.812273 0.709518 K\n0.344142 0.187727 0.790482 K\n0.155858 0.187727 0.290482 K\n0.655858 0.812273 0.209518 K\n0.707939 0.468115 0.009263 K\n0.207939 0.531885 0.490737 K\n0.292061 0.531885 0.990737 K\n0.792061 0.468115 0.509263 K\n0.525147 0.136484 0.600079 K\n0.025147 0.863516 0.899921 K\n0.474853 0.863516 0.399921 K\n0.974853 0.136484 0.100079 K\n0.657063 0.459989 0.777970 Ag\n0.157063 0.540011 0.722030 Ag\n0.342937 0.540011 0.222030 Ag\n0.842937 0.459989 0.277970 Ag\n0.538155 0.818560 0.863713 Ag\n0.038155 0.181440 0.636287 Ag\n0.461845 0.181440 0.136287 Ag\n0.961845 0.818560 0.363713 Ag\n0.719202 0.131337 0.897313 Ag\n0.219202 0.868663 0.602687 Ag\n0.280798 0.868663 0.102687 Ag\n0.780798 0.131337 0.397313 Ag\n0.958057 0.403896 0.860156 P\n0.458057 0.596104 0.639844 P\n0.041943 0.596104 0.139844 P\n0.541943 0.403896 0.360156 P\n0.926694 0.271667 0.769889 P\n0.426694 0.728333 0.730111 P\n0.073306 0.728333 0.230111 P\n0.573306 0.271667 0.269889 P\n0.575592 0.929327 0.025610 P\n0.075592 0.070673 0.474390 P\n0.424408 0.070673 0.974390 P\n0.924408 0.929327 0.525610 P\n0.924409 0.235499 0.940551 Se\n0.424409 0.764501 0.559449 Se\n0.075591 0.764501 0.059449 Se\n0.575591 0.235499 0.440551 Se\n0.746790 0.173850 0.772791 Se\n0.246790 0.826150 0.727209 Se\n0.253210 0.826150 0.227209 Se\n0.753210 0.173850 0.272791 Se\n0.445562 0.552606 0.810803 Se\n0.945562 0.447394 0.689197 Se\n0.554438 0.447394 0.189197 Se\n0.054438 0.552606 0.310803 Se\n0.141372 0.483581 0.853459 Se\n0.641372 0.516419 0.646541 Se\n0.858628 0.516419 0.146541 Se\n0.358628 0.483581 0.353459 Se\n0.695781 0.843963 0.951961 Se\n0.195781 0.156037 0.548039 Se\n0.304219 0.156037 0.048039 Se\n0.804219 0.843963 0.451961 Se\n0.489212 0.730854 0.077236 Se\n0.989212 0.269146 0.422764 Se\n0.510788 0.269146 0.922764 Se\n0.010788 0.730854 0.577236 Se\n0.823831 0.590601 0.854006 Se\n0.323831 0.409399 0.645994 Se\n0.176169 0.409399 0.145994 Se\n0.676169 0.590601 0.354006 Se\n0.666528 0.086129 0.087098 Se\n0.166528 0.913871 0.412902 Se\n0.333472 0.913871 0.912902 Se\n0.833472 0.086129 0.587098 Se\n0.060132 0.087652 0.764563 Se\n0.560132 0.912348 0.735437 Se\n0.939868 0.912348 0.235437 Se\n0.439868 0.087652 0.264563 Se\n",
"nsites": 72,
"nelements": 4,
"elements": [
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"Ag",
"P",
"Se"
],
"chemical_system": "Ag-K-P-Se",
"density": 3.9262119153969475,
"density_atomic": 0.0341991985188234,
"volume": 2105.312496150191,
"volume_molar": 17.609011382782512,
"formula_full": "K12 Ag12 P12 Se36",
"formula_reduced": "KAgPSe3",
"formula_anonymous": "ABCD3",
"energy": -290.36144798000004,
"energy_per_atom": -4.032797888611111,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -273.36944798,
"band_gap": 1.3696000000000002,
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"total_magnetization": 0.0079316,
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"updated_at": "2021-11-28T01:35:31.437000Z",
"spacegroup": 14
},
{
"id": "mp-3552",
"created_at": "2022-09-04T14:42:06.866813Z",
"structure_string": "Li8 Si8 O20\n1.0\n4.854432 0.000000 0.000000\n0.000000 5.727560 0.000000\n0.000000 0.000000 14.793703\nLi Si O\n8 8 20\ndirect\n0.690772 0.598793 0.948641 Li\n0.809228 0.901207 0.448641 Li\n0.809228 0.098793 0.051359 Li\n0.690772 0.401207 0.551359 Li\n0.309228 0.401207 0.051359 Li\n0.190772 0.098793 0.551359 Li\n0.190772 0.901207 0.948641 Li\n0.309228 0.598793 0.448641 Li\n0.694174 0.094087 0.851777 Si\n0.805826 0.405913 0.351777 Si\n0.805826 0.594087 0.148223 Si\n0.694174 0.905913 0.648223 Si\n0.305826 0.905913 0.148223 Si\n0.194174 0.594087 0.648223 Si\n0.194174 0.405913 0.851777 Si\n0.305826 0.094087 0.351777 Si\n0.756154 0.000000 0.750000 O\n0.743846 0.500000 0.250000 O\n0.243846 0.000000 0.250000 O\n0.256154 0.500000 0.750000 O\n0.789363 0.923891 0.931648 O\n0.710637 0.576109 0.431648 O\n0.710637 0.423891 0.068352 O\n0.789363 0.076109 0.568352 O\n0.210637 0.076109 0.068352 O\n0.289363 0.423891 0.568352 O\n0.289363 0.576109 0.931648 O\n0.210637 0.923891 0.431648 O\n0.858909 0.349429 0.861364 O\n0.641091 0.150571 0.361364 O\n0.641091 0.849429 0.138636 O\n0.858909 0.650571 0.638636 O\n0.141091 0.650571 0.138636 O\n0.358909 0.849429 0.638636 O\n0.358909 0.150571 0.861364 O\n0.141091 0.349429 0.361364 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Li-O-Si",
"density": 2.4230374339633194,
"density_atomic": 0.08752206097438892,
"volume": 411.32486597332843,
"volume_molar": 6.880711780498662,
"formula_full": "Li8 Si8 O20",
"formula_reduced": "Li2Si2O5",
"formula_anonymous": "A2B2C5",
"energy": -265.98413249,
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"updated_at": "2021-11-28T01:35:40.508000Z",
"spacegroup": 60
}
]
}