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{
"id": "mp-1101379",
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{
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{
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"structure_string": "Ba2 Pd1 N2\n1.0\n0.000000 -4.157276 0.000000\n-4.153956 0.000000 0.000000\n2.076978 2.078638 -6.681132\nBa Pd N\n2 1 2\ndirect\n0.854105 0.854105 0.208210 Ba\n0.145895 0.145895 0.791790 Ba\n0.500000 0.500000 0.500000 Pd\n0.354803 0.354803 0.209608 N\n0.645197 0.645197 0.790392 N\n",
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{
"id": "mp-21549",
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"structure_string": "Li4 Cr4 Ge8 O24\n1.0\n8.869296 0.000000 0.000000\n0.000000 5.437409 0.000000\n0.000000 2.192848 9.437776\nLi Cr Ge O\n4 4 8 24\ndirect\n0.013518 0.036575 0.741720 Li\n0.513518 0.463425 0.258280 Li\n0.986482 0.963425 0.258280 Li\n0.486482 0.536575 0.741720 Li\n0.841202 0.538730 0.748349 Cr\n0.341202 0.961270 0.251651 Cr\n0.158798 0.461270 0.251651 Cr\n0.658798 0.038730 0.748349 Cr\n0.155646 0.272415 0.953259 Ge\n0.655646 0.227585 0.046741 Ge\n0.844354 0.727585 0.046741 Ge\n0.344354 0.772415 0.953259 Ge\n0.658815 0.826288 0.445539 Ge\n0.158815 0.673712 0.554461 Ge\n0.341185 0.173712 0.554461 Ge\n0.841185 0.326288 0.445539 Ge\n0.166138 0.183541 0.142717 O\n0.666138 0.316459 0.857283 O\n0.833862 0.816459 0.857283 O\n0.333862 0.683541 0.142717 O\n0.975261 0.327754 0.885904 O\n0.475261 0.172246 0.114096 O\n0.024739 0.672246 0.114096 O\n0.524739 0.827754 0.885904 O\n0.208507 0.007678 0.883086 O\n0.708507 0.492322 0.116914 O\n0.791493 0.992322 0.116914 O\n0.291493 0.507678 0.883086 O\n0.668404 0.759105 0.635740 O\n0.168404 0.740895 0.364260 O\n0.331596 0.240895 0.364260 O\n0.831596 0.259105 0.635740 O\n0.495503 0.743791 0.368482 O\n0.995503 0.756209 0.631518 O\n0.504497 0.256209 0.631518 O\n0.004497 0.243791 0.368482 O\n0.811784 0.659207 0.387045 O\n0.311784 0.840793 0.612955 O\n0.188216 0.340793 0.612955 O\n0.688216 0.159207 0.387045 O\n",
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"spacegroup": 14
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{
"id": "mp-1246031",
"created_at": "2022-09-04T14:44:52.139053Z",
"structure_string": "Mg4 Os4 N8\n1.0\n5.445725 0.000000 0.000000\n0.000000 6.702258 0.000000\n0.000000 0.000000 5.527923\nMg Os N\n4 4 8\ndirect\n0.597995 0.878414 0.999084 Mg\n0.402005 0.121586 0.499084 Mg\n0.902005 0.378414 0.499084 Mg\n0.097995 0.621586 0.999084 Mg\n0.555943 0.342582 0.025868 Os\n0.444057 0.657418 0.525868 Os\n0.944057 0.842582 0.525868 Os\n0.055943 0.157418 0.025868 Os\n0.545901 0.399379 0.364882 N\n0.454099 0.600621 0.864882 N\n0.954099 0.899379 0.864882 N\n0.045901 0.100621 0.364882 N\n0.613547 0.881849 0.380167 N\n0.386453 0.118151 0.880167 N\n0.886453 0.381849 0.880167 N\n0.113547 0.618151 0.380167 N\n",
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"density": 7.984885073414417,
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"formula_full": "Mg4 Os4 N8",
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"spacegroup": 33
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{
"id": "mp-1212577",
"created_at": "2022-09-04T14:44:50.913627Z",
"structure_string": "H8 C2 N16 O8\n1.0\n4.390749 0.000000 -2.358486\n-4.257119 0.000000 -6.769718\n0.000000 10.068021 0.000000\nH C N O\n8 2 16 8\ndirect\n0.126420 0.694719 0.705644 H\n0.626420 0.194719 0.294356 H\n0.060412 0.568828 0.143935 H\n0.560412 0.068828 0.856065 H\n0.818131 0.701100 0.357442 H\n0.318131 0.201100 0.642558 H\n0.988129 0.348813 0.121067 H\n0.488129 0.848813 0.878933 H\n0.802541 0.452494 0.276339 C\n0.302541 0.952494 0.723661 C\n0.011474 0.866378 0.566375 N\n0.511474 0.366378 0.433625 N\n0.152573 0.819145 0.674397 N\n0.652573 0.319145 0.325603 N\n0.966024 0.457575 0.172973 N\n0.466024 0.957575 0.827027 N\n0.566762 0.522663 0.453771 N\n0.066762 0.022663 0.546229 N\n0.720109 0.549535 0.821275 N\n0.220109 0.049535 0.178725 N\n0.744613 0.578573 0.358824 N\n0.244613 0.078573 0.641176 N\n0.324845 0.924085 0.248886 N\n0.824845 0.424085 0.751114 N\n0.008855 0.001477 0.094397 N\n0.508855 0.501477 0.905603 N\n0.545480 0.970715 0.304856 O\n0.045480 0.470715 0.695144 O\n0.216635 0.780611 0.265671 O\n0.716635 0.280611 0.734329 O\n0.950499 0.856603 0.055575 O\n0.450499 0.356603 0.944425 O\n0.890438 0.125826 0.053347 O\n0.390438 0.625826 0.946653 O\n",
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{
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"structure_string": "Cu3 Ge1\n1.0\n1.364187 -2.362841 0.000000\n1.364187 2.362841 0.000000\n0.000000 0.000000 8.269485\nCu Ge\n3 1\ndirect\n0.333333 0.666667 0.500000 Cu\n0.000000 0.000000 0.742308 Cu\n0.000000 0.000000 0.257692 Cu\n0.333333 0.666667 0.000000 Ge\n",
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{
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{
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"structure_string": "Li8 Mn1 Fe7 B8 O24\n1.0\n5.239809 0.000000 0.000000\n-0.127610 9.015324 0.000000\n-0.147455 -3.402968 10.582205\nLi Mn Fe B O\n8 1 7 8 24\ndirect\n0.848357 0.381405 0.163596 Li\n0.153269 0.117664 0.338043 Li\n0.346248 0.882729 0.160649 Li\n0.652734 0.616548 0.340347 Li\n0.346538 0.382023 0.661054 Li\n0.653491 0.118053 0.838016 Li\n0.846065 0.881983 0.661130 Li\n0.153246 0.616622 0.837184 Li\n0.829588 0.698033 0.116575 Mn\n0.336043 0.200511 0.116777 Fe\n0.662725 0.300134 0.382314 Fe\n0.836763 0.201361 0.617329 Fe\n0.168953 0.802906 0.381058 Fe\n0.327829 0.701337 0.616123 Fe\n0.163223 0.300128 0.882479 Fe\n0.662266 0.799690 0.878526 Fe\n0.827837 0.037214 0.128712 B\n0.330992 0.535203 0.131284 B\n0.170369 0.464052 0.372037 B\n0.330731 0.036977 0.629855 B\n0.673097 0.963646 0.371864 B\n0.830212 0.536512 0.629573 B\n0.670303 0.463291 0.868719 B\n0.169862 0.964246 0.870495 B\n0.088421 0.032495 0.147631 O\n0.704138 0.179709 0.158212 O\n0.181634 0.397324 0.088543 O\n0.591127 0.527042 0.149073 O\n0.818345 0.102817 0.411497 O\n0.293760 0.321215 0.344407 O\n0.212493 0.679123 0.159897 O\n0.680588 0.899328 0.086005 O\n0.910249 0.467888 0.353798 O\n0.591166 0.033024 0.647371 O\n0.317140 0.602474 0.412365 O\n0.796264 0.820870 0.345172 O\n0.205107 0.178573 0.656683 O\n0.683729 0.397241 0.588612 O\n0.412714 0.967464 0.353346 O\n0.091264 0.530756 0.646879 O\n0.317318 0.102802 0.911030 O\n0.795092 0.321437 0.842659 O\n0.705217 0.678453 0.658065 O\n0.185348 0.897643 0.589070 O\n0.409718 0.467136 0.851907 O\n0.816640 0.602322 0.908575 O\n0.292292 0.821419 0.843383 O\n0.909493 0.969176 0.852081 O\n",
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{
"id": "mp-1229323",
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"structure_string": "Ce12 Si4 Cl20 O16\n1.0\n0.000000 4.237811 0.000000\n0.000000 0.000000 14.264844\n16.259559 0.000000 0.000000\nCe Si Cl O\n12 4 20 16\ndirect\n0.237109 0.915494 0.626101 Ce\n0.237109 0.584506 0.126101 Ce\n0.737109 0.084506 0.373899 Ce\n0.737109 0.415494 0.873899 Ce\n0.238223 0.066089 0.873149 Ce\n0.238223 0.433911 0.373149 Ce\n0.738223 0.933911 0.126851 Ce\n0.738223 0.566089 0.626851 Ce\n0.237026 0.746659 0.867266 Ce\n0.237026 0.753341 0.367266 Ce\n0.737026 0.253341 0.132734 Ce\n0.737026 0.246659 0.632734 Ce\n0.168798 0.408151 0.709498 Si\n0.668798 0.591849 0.290502 Si\n0.668798 0.908151 0.790502 Si\n0.168798 0.091849 0.209498 Si\n0.251399 0.287312 0.980169 Cl\n0.251399 0.212688 0.480169 Cl\n0.751399 0.712688 0.019831 Cl\n0.751399 0.787312 0.519831 Cl\n0.248045 0.903597 0.987849 Cl\n0.248045 0.596403 0.487849 Cl\n0.748045 0.096403 0.012151 Cl\n0.748045 0.403597 0.512151 Cl\n0.248272 0.720408 0.679094 Cl\n0.248272 0.779592 0.179094 Cl\n0.748272 0.279592 0.320906 Cl\n0.748272 0.220408 0.820906 Cl\n0.248170 0.103800 0.699635 Cl\n0.248170 0.396200 0.199635 Cl\n0.748170 0.896200 0.300365 Cl\n0.748170 0.603800 0.800365 Cl\n0.247777 0.553724 0.943882 Cl\n0.247777 0.946276 0.443882 Cl\n0.747777 0.446277 0.056118 Cl\n0.747777 0.053724 0.556118 Cl\n0.249173 0.408798 0.808441 O\n0.249173 0.091202 0.308441 O\n0.749173 0.591202 0.191559 O\n0.749173 0.908798 0.691559 O\n0.249726 0.504860 0.658473 O\n0.249726 0.995140 0.158473 O\n0.749726 0.495140 0.341527 O\n0.749726 0.004860 0.841527 O\n0.248390 0.310109 0.660350 O\n0.248390 0.189891 0.160350 O\n0.748390 0.689891 0.339650 O\n0.748390 0.810109 0.839650 O\n0.275893 0.908624 0.791916 O\n0.275893 0.591376 0.291916 O\n0.775893 0.091376 0.208084 O\n0.775893 0.408624 0.708084 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"Cl",
"O"
],
"chemical_system": "Ce-Cl-O-Si",
"density": 4.6606821540023295,
"density_atomic": 0.052903690730363585,
"volume": 982.9181911906777,
"volume_molar": 11.383214813297794,
"formula_full": "Ce12 Si4 Cl20 O16",
"formula_reduced": "Ce3SiCl5O4",
"formula_anonymous": "AB3C4D5",
"energy": -371.23360927,
"energy_per_atom": -7.139107870576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.96160927,
"band_gap": 0.0331999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.360000Z",
"spacegroup": 33
},
{
"id": "mp-1219556",
"created_at": "2022-09-04T14:44:50.938869Z",
"structure_string": "Sb8 Te16 Pd12\n1.0\n6.666125 0.000000 0.000000\n0.021308 6.671508 0.000000\n0.160228 0.064752 19.974898\nSb Te Pd\n8 16 12\ndirect\n0.369212 0.874090 0.709876 Sb\n0.368904 0.873500 0.376922 Sb\n0.367853 0.872048 0.042820 Sb\n0.129687 0.369890 0.957508 Sb\n0.130643 0.368769 0.624544 Sb\n0.132745 0.370677 0.291464 Sb\n0.873976 0.129889 0.789682 Sb\n0.873557 0.131836 0.456356 Sb\n0.872423 0.131890 0.122653 Te\n0.631102 0.631729 0.876528 Te\n0.630799 0.631233 0.543735 Te\n0.629724 0.631743 0.210779 Te\n0.622729 0.123650 0.957713 Te\n0.624756 0.124030 0.624916 Te\n0.623655 0.122956 0.291872 Te\n0.874498 0.623839 0.708124 Te\n0.875751 0.623213 0.374769 Te\n0.873152 0.622778 0.041249 Te\n0.123536 0.874258 0.874754 Te\n0.122253 0.875845 0.541198 Te\n0.125247 0.871004 0.208382 Te\n0.374065 0.373367 0.791595 Te\n0.373043 0.372501 0.457905 Te\n0.374555 0.372181 0.123941 Te\n0.002431 0.495840 0.833434 Pd\n0.001614 0.496457 0.500611 Pd\n0.004575 0.499887 0.167694 Pd\n0.500389 0.001510 0.831738 Pd\n0.500666 0.002255 0.499055 Pd\n0.497202 0.000095 0.165573 Pd\n0.495963 0.500861 0.667401 Pd\n0.496977 0.500771 0.334345 Pd\n0.495306 0.501242 0.000014 Pd\n0.002314 0.000764 0.999696 Pd\n0.002378 0.001700 0.667530 Pd\n0.002322 0.001703 0.333627 Pd\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Te",
"Pd"
],
"chemical_system": "Pd-Sb-Te",
"density": 8.024160829685211,
"density_atomic": 0.040524761375116757,
"volume": 888.3457614164984,
"volume_molar": 14.860397829998696,
"formula_full": "Sb8 Te16 Pd12",
"formula_reduced": "Sb2Te4Pd3",
"formula_anonymous": "A2B3C4",
"energy": -164.61002129000002,
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"formation_energy": null,
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"energy_uncorrected": -157.85802129,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.004099,
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"updated_at": "2021-11-28T01:36:44.712000Z",
"spacegroup": 1
},
{
"id": "mp-1113004",
"created_at": "2022-09-04T14:44:51.143580Z",
"structure_string": "Cs2 Li1 Sc1 Cl6\n1.0\n0.000000 5.205953 5.205953\n5.205953 0.000000 5.205953\n5.205953 5.205953 0.000000\nCs Li Sc Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sc\n0.758140 0.241860 0.241860 Cl\n0.241860 0.241860 0.758140 Cl\n0.241860 0.758140 0.758140 Cl\n0.241860 0.758140 0.241860 Cl\n0.758140 0.241860 0.758140 Cl\n0.758140 0.758140 0.241860 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Sc",
"Cl"
],
"chemical_system": "Cl-Cs-Li-Sc",
"density": 3.1213540016105266,
"density_atomic": 0.03543800585503813,
"volume": 282.18292081404815,
"volume_molar": 16.99345269210132,
"formula_full": "Cs2 Li1 Sc1 Cl6",
"formula_reduced": "Cs2LiScCl6",
"formula_anonymous": "ABC2D6",
"energy": -45.3084628,
"energy_per_atom": -4.5308462800000004,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:41.010000Z",
"spacegroup": 225
}
]
}