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{
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{
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{
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},
{
"id": "mp-23285",
"created_at": "2022-09-04T14:48:08.911060Z",
"structure_string": "Ce1 Bi1\n1.0\n0.000000 3.260884 3.260884\n3.260884 0.000000 3.260884\n3.260884 3.260884 0.000000\nCe Bi\n1 1\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Bi\n",
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{
"id": "mp-11554",
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"structure_string": "Zr1 Pt1\n1.0\n3.360111 0.000000 0.000000\n0.000000 3.360111 0.000000\n0.000000 0.000000 3.360111\nZr Pt\n1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-1205312",
"created_at": "2022-09-04T14:48:06.506836Z",
"structure_string": "Ca8 Mn4 O16\n1.0\n-0.000008 5.304305 0.000004\n5.304300 -0.000008 0.000005\n2.652136 2.652139 -11.901658\nCa Mn O\n8 4 16\ndirect\n0.697690 0.947690 0.104629 Ca\n0.447690 0.197689 0.604630 Ca\n0.947690 0.697690 0.604628 Ca\n0.197690 0.447690 0.104630 Ca\n0.052310 0.302311 0.395371 Ca\n0.802310 0.552311 0.895369 Ca\n0.302311 0.052310 0.895372 Ca\n0.552310 0.802310 0.395370 Ca\n0.624998 0.375000 0.250002 Mn\n0.375006 0.625001 0.749999 Mn\n0.874995 0.124997 0.750000 Mn\n0.125001 0.874997 0.250000 Mn\n0.543078 0.293078 0.413783 O\n0.293077 0.543078 0.913784 O\n0.793077 0.043078 0.913785 O\n0.043077 0.793077 0.413785 O\n0.206923 0.956923 0.086215 O\n0.956923 0.206924 0.586214 O\n0.456921 0.706922 0.586217 O\n0.706923 0.456922 0.086216 O\n0.375001 0.624999 0.250000 O\n0.125000 0.875000 0.750000 O\n0.624998 0.375002 0.750000 O\n0.874999 0.125001 0.250000 O\n0.375001 0.125002 0.250000 O\n0.125002 0.375001 0.750000 O\n0.625000 0.874999 0.750000 O\n0.874999 0.624999 0.250000 O\n",
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"density": 3.949098134368283,
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"formula_full": "Ca8 Mn4 O16",
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{
"id": "mp-708969",
"created_at": "2022-09-04T14:48:12.054106Z",
"structure_string": "P4 H48 Pd2 C24 Br4 N12\n1.0\n12.021813 0.000000 0.000000\n0.000000 7.434562 0.000000\n0.000000 6.515796 10.516232\nP H Pd C Br N\n4 48 2 24 4 12\ndirect\n0.674409 0.412242 0.952052 P\n0.825591 0.412242 0.452052 P\n0.325591 0.587758 0.047948 P\n0.174409 0.587758 0.547948 P\n0.660175 0.593321 0.719700 H\n0.839825 0.593321 0.219700 H\n0.339825 0.406679 0.280300 H\n0.160175 0.406679 0.780300 H\n0.615616 0.325303 0.794705 H\n0.884384 0.325303 0.294705 H\n0.384384 0.674697 0.205295 H\n0.115616 0.674697 0.705295 H\n0.824154 0.551063 0.022857 H\n0.675846 0.551063 0.522857 H\n0.175846 0.448937 0.977143 H\n0.324154 0.448937 0.477143 H\n0.788747 0.734038 0.861490 H\n0.711253 0.734038 0.361490 H\n0.211253 0.265962 0.138510 H\n0.288747 0.265962 0.638510 H\n0.673224 0.025219 0.062017 H\n0.826776 0.025219 0.562017 H\n0.326776 0.974781 0.937983 H\n0.173224 0.974781 0.437983 H\n0.752574 0.111929 0.147295 H\n0.747426 0.111929 0.647295 H\n0.247426 0.888071 0.852705 H\n0.252574 0.888071 0.352705 H\n0.854115 0.675936 0.696720 H\n0.645885 0.675936 0.196720 H\n0.145885 0.324064 0.303280 H\n0.354115 0.324064 0.803280 H\n0.953621 0.475324 0.733576 H\n0.546379 0.475324 0.233576 H\n0.046379 0.524676 0.266424 H\n0.453621 0.524676 0.766424 H\n0.935728 0.248497 0.079437 H\n0.564272 0.248497 0.579437 H\n0.064272 0.751503 0.920563 H\n0.435728 0.751503 0.420563 H\n0.003457 0.223620 0.960174 H\n0.496543 0.223620 0.460174 H\n0.996543 0.776380 0.039826 H\n0.503457 0.776380 0.539826 H\n0.893881 0.105180 0.838751 H\n0.606119 0.105180 0.338751 H\n0.106119 0.894820 0.161249 H\n0.393881 0.894820 0.661249 H\n0.750334 0.043897 0.877135 H\n0.749666 0.043897 0.377135 H\n0.249666 0.956103 0.122865 H\n0.250334 0.956103 0.622865 H\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.680047 0.429559 0.795347 C\n0.819953 0.429559 0.295347 C\n0.319953 0.570441 0.204653 C\n0.180047 0.570441 0.704653 C\n0.804650 0.566095 0.931662 C\n0.695350 0.566095 0.431662 C\n0.195350 0.433905 0.068338 C\n0.304650 0.433905 0.568338 C\n0.735576 0.140883 0.052040 C\n0.764424 0.140883 0.552040 C\n0.264424 0.859117 0.947960 C\n0.235576 0.859117 0.447960 C\n0.876946 0.510797 0.767128 C\n0.623054 0.510797 0.267128 C\n0.123054 0.489203 0.232872 C\n0.376946 0.489203 0.732872 C\n0.924396 0.265990 0.985998 C\n0.575604 0.265990 0.485998 C\n0.075604 0.734010 0.014002 C\n0.424396 0.734010 0.514002 C\n0.818349 0.149169 0.869755 C\n0.681651 0.149169 0.369755 C\n0.181651 0.850831 0.130245 C\n0.318349 0.850831 0.630245 C\n0.454177 0.119592 0.140642 Br\n0.045823 0.119592 0.640642 Br\n0.545823 0.880408 0.859358 Br\n0.954177 0.880408 0.359358 Br\n0.789213 0.369206 0.771387 N\n0.710787 0.369206 0.271387 N\n0.210787 0.630794 0.228613 N\n0.289213 0.630794 0.728613 N\n0.898195 0.488934 0.890764 N\n0.601805 0.488934 0.390764 N\n0.101805 0.511066 0.109236 N\n0.398195 0.511066 0.609236 N\n0.838155 0.117295 0.996251 N\n0.661845 0.117295 0.496251 N\n0.161845 0.882705 0.003749 N\n0.338155 0.882705 0.503749 N\n",
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{
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"structure_string": "K4 Sn4 S10\n1.0\n4.002739 5.632532 0.000000\n-4.002739 5.632532 0.000000\n0.000000 3.641840 11.133291\nK Sn S\n4 4 10\ndirect\n0.886135 0.551186 0.183699 K\n0.448814 0.113865 0.316301 K\n0.113865 0.448814 0.816301 K\n0.551186 0.886135 0.683699 K\n0.249262 0.939531 0.057225 Sn\n0.060469 0.750738 0.442775 Sn\n0.750738 0.060469 0.942775 Sn\n0.939531 0.249262 0.557225 Sn\n0.357473 0.250191 0.036607 S\n0.749809 0.642527 0.463393 S\n0.642527 0.749809 0.963393 S\n0.250191 0.357473 0.536607 S\n0.312547 0.687453 0.250000 S\n0.687453 0.312547 0.750000 S\n0.147911 0.882717 0.883587 S\n0.117283 0.852089 0.616413 S\n0.882717 0.147911 0.383587 S\n0.852089 0.117283 0.116413 S\n",
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{
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{
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"structure_string": "K4 Pb2 O6\n1.0\n3.543838 -5.415628 0.000000\n3.543838 5.415628 0.000000\n0.000000 0.000000 6.103039\nK Pb O\n4 2 6\ndirect\n0.522541 0.197084 0.734459 K\n0.802916 0.477459 0.234459 K\n0.477459 0.802916 0.234459 K\n0.197084 0.522541 0.734459 K\n0.098799 0.098799 0.271710 Pb\n0.901201 0.901201 0.771710 Pb\n0.163993 0.897853 0.008081 O\n0.836007 0.102147 0.508081 O\n0.102147 0.836007 0.508081 O\n0.897853 0.163993 0.008081 O\n0.622917 0.622917 0.868212 O\n0.377083 0.377083 0.368212 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Pb",
"O"
],
"chemical_system": "K-O-Pb",
"density": 4.726493754623123,
"density_atomic": 0.05122505336274788,
"volume": 234.26037089746978,
"volume_molar": 11.756241066953088,
"formula_full": "K4 Pb2 O6",
"formula_reduced": "K2PbO3",
"formula_anonymous": "AB2C3",
"energy": -60.64206725,
"energy_per_atom": -5.053505604166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.52006725,
"band_gap": 1.2096,
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"is_magnetic": false,
"total_magnetization": 0.0001891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:35.533000Z",
"spacegroup": 36
},
{
"id": "mp-1058019",
"created_at": "2022-09-04T14:48:12.315022Z",
"structure_string": "Br1 N1\n1.0\n0.000000 2.442381 2.442381\n2.442381 0.000000 2.442381\n2.442381 2.442381 0.000000\nBr N\n1 1\ndirect\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
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],
"chemical_system": "Br-N",
"density": 5.351726875098167,
"density_atomic": 0.0686372320982672,
"volume": 29.13870415311359,
"volume_molar": 8.773868898702332,
"formula_full": "Br1 N1",
"formula_reduced": "BrN",
"formula_anonymous": "AB",
"energy": -5.81391963,
"energy_per_atom": -2.906959815,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.45291963,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005418,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.369000Z",
"spacegroup": 225
},
{
"id": "mp-11155",
"created_at": "2022-09-04T14:48:06.586818Z",
"structure_string": "Nd3 Mg3 Ga3\n1.0\n3.741629 -6.480692 0.000000\n3.741629 6.480692 0.000000\n0.000000 0.000000 4.541026\nNd Mg Ga\n3 3 3\ndirect\n0.000000 0.422770 0.000000 Nd\n0.577230 0.577230 0.000000 Nd\n0.422770 0.000000 0.000000 Nd\n0.000000 0.757231 0.500000 Mg\n0.242769 0.242769 0.500000 Mg\n0.757231 0.000000 0.500000 Mg\n0.666667 0.333333 0.500000 Ga\n0.333333 0.666667 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg-Nd",
"density": 5.389812138115953,
"density_atomic": 0.04086734466392038,
"volume": 220.2247313597946,
"volume_molar": 14.735825900909658,
"formula_full": "Nd3 Mg3 Ga3",
"formula_reduced": "NdMgGa",
"formula_anonymous": "ABC",
"energy": -32.58861786,
"energy_per_atom": -3.62095754,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.58861786,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0011532,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.845000Z",
"spacegroup": 189
}
]
}