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{
"id": "mp-1227497",
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{
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"structure_string": "Ba6 La6 Cl30\n1.0\n9.284847 0.000000 0.000000\n3.473896 10.215631 0.000000\n3.054522 1.843041 12.968308\nBa La Cl\n6 6 30\ndirect\n0.227108 0.193092 0.557682 Ba\n0.276545 0.498760 0.230649 Ba\n0.747160 0.153113 0.062793 Ba\n0.252840 0.846887 0.937207 Ba\n0.723455 0.501240 0.769351 Ba\n0.772892 0.806908 0.442318 Ba\n0.216406 0.349858 0.921962 La\n0.253323 0.665763 0.573041 La\n0.280387 0.976835 0.255080 La\n0.719613 0.023165 0.744920 La\n0.746677 0.334237 0.426959 La\n0.783594 0.650142 0.078038 La\n0.010674 0.109476 0.393039 Cl\n0.017137 0.393509 0.116856 Cl\n0.347345 0.119497 0.056645 Cl\n0.341688 0.196188 0.296960 Cl\n0.978456 0.282151 0.876991 Cl\n0.997900 0.562851 0.603422 Cl\n0.035377 0.003621 0.154175 Cl\n0.147101 0.750243 0.369547 Cl\n0.361209 0.098295 0.789531 Cl\n0.384604 0.428116 0.456157 Cl\n0.405665 0.750768 0.133800 Cl\n0.331874 0.433488 0.714991 Cl\n0.668268 0.474428 0.018539 Cl\n0.681200 0.240698 0.273660 Cl\n0.611238 0.109016 0.542579 Cl\n0.388762 0.890984 0.457421 Cl\n0.318800 0.759302 0.726340 Cl\n0.331732 0.525572 0.981461 Cl\n0.668126 0.566512 0.285009 Cl\n0.594335 0.249232 0.866200 Cl\n0.615396 0.571884 0.543843 Cl\n0.638791 0.901705 0.210469 Cl\n0.852899 0.249757 0.630453 Cl\n0.964623 0.996379 0.845825 Cl\n0.002100 0.437149 0.396578 Cl\n0.021544 0.717849 0.123009 Cl\n0.658312 0.803812 0.703040 Cl\n0.652655 0.880503 0.943355 Cl\n0.982863 0.606491 0.883144 Cl\n0.989326 0.890524 0.606961 Cl\n",
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"formula_full": "Ba6 La6 Cl30",
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},
{
"id": "mp-1078700",
"created_at": "2022-09-04T14:47:09.533724Z",
"structure_string": "Li4 Bi2 Au2\n1.0\n3.623808 -4.181992 0.000000\n3.623808 4.181992 0.000000\n0.000000 0.000000 5.743583\nLi Bi Au\n4 2 2\ndirect\n0.479528 0.124064 0.250000 Li\n0.875936 0.520472 0.750000 Li\n0.520472 0.875936 0.750000 Li\n0.124064 0.479528 0.250000 Li\n0.663805 0.663805 0.250000 Bi\n0.336195 0.336195 0.750000 Bi\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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"formula_full": "Li4 Bi2 Au2",
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{
"id": "mp-1186054",
"created_at": "2022-09-04T14:47:09.559684Z",
"structure_string": "Na6 Ga2\n1.0\n3.434042 -5.947935 0.000000\n3.434042 5.947935 0.000000\n0.000000 0.000000 5.673726\nNa Ga\n6 2\ndirect\n0.174130 0.348261 0.250000 Na\n0.651739 0.825870 0.250000 Na\n0.174130 0.825870 0.250000 Na\n0.825870 0.651739 0.750000 Na\n0.348261 0.174130 0.750000 Na\n0.825870 0.174130 0.750000 Na\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n",
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"spacegroup": 194
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{
"id": "mp-1018802",
"created_at": "2022-09-04T14:47:09.398535Z",
"structure_string": "Mn2 Ga2 Ge2\n1.0\n3.945957 0.000000 0.000000\n0.000000 3.945957 0.000000\n0.000000 0.000000 5.910882\nMn Ga Ge\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.703773 Ga\n0.500000 0.000000 0.296227 Ga\n0.000000 0.500000 0.280947 Ge\n0.500000 0.000000 0.719053 Ge\n",
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"formula_full": "Mn2 Ga2 Ge2",
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},
{
"id": "mp-1212465",
"created_at": "2022-09-04T14:47:09.407682Z",
"structure_string": "K2 Ce2 Ag2 Te8\n1.0\n4.468011 0.000000 0.000000\n0.000000 4.472137 0.000000\n0.000000 0.000000 21.376489\nK Ce Ag Te\n2 2 2 8\ndirect\n0.523188 0.500000 0.649115 K\n0.023188 0.000000 0.350885 K\n0.505991 0.500000 0.097565 Ce\n0.005991 0.000000 0.902435 Ce\n0.525485 0.000000 0.499755 Ag\n0.025485 0.500000 0.500245 Ag\n0.505194 0.500000 0.945147 Te\n0.524797 0.500000 0.416286 Te\n0.507602 0.000000 0.791992 Te\n0.005194 0.000000 0.054853 Te\n0.508387 0.000000 0.208463 Te\n0.024797 0.000000 0.583714 Te\n0.007602 0.500000 0.208008 Te\n0.008387 0.500000 0.791537 Te\n",
"nsites": 14,
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"formula_full": "K2 Ce2 Ag2 Te8",
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{
"id": "mp-29055",
"created_at": "2022-09-04T14:47:09.414149Z",
"structure_string": "K2 Sb4\n1.0\n2.152104 7.189569 0.000000\n-2.152104 7.189569 0.000000\n0.000000 0.446518 7.170805\nK Sb\n2 4\ndirect\n0.634262 0.634262 0.370390 K\n0.365738 0.365738 0.629610 K\n0.314544 0.314544 0.128128 Sb\n0.685456 0.685456 0.871872 Sb\n0.052183 0.052183 0.819403 Sb\n0.947817 0.947817 0.180597 Sb\n",
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{
"id": "mp-1272324",
"created_at": "2022-09-04T14:47:09.416663Z",
"structure_string": "Ta8 Cr4 O24\n1.0\n4.826353 -0.021960 0.042715\n0.102262 -4.872604 9.378965\n0.043914 -9.656656 0.047263\nTa Cr O\n8 4 24\ndirect\n0.505862 0.166165 0.170482 Ta\n0.499501 0.170982 0.667065 Ta\n0.997692 0.668100 0.161943 Ta\n0.003367 0.667411 0.666043 Ta\n0.494147 0.833813 0.829572 Ta\n0.500532 0.828975 0.332868 Ta\n0.996523 0.332661 0.333894 Ta\n0.002470 0.331973 0.838095 Ta\n0.499906 0.499937 0.000107 Cr\n0.000157 0.000020 0.500054 Cr\n0.499822 0.499807 0.500183 Cr\n0.999388 0.000192 0.999793 Cr\n0.311969 0.997860 0.342898 O\n0.313747 0.001766 0.844282 O\n0.194565 0.502250 0.846160 O\n0.174640 0.499050 0.337350 O\n0.805547 0.497729 0.153810 O\n0.825508 0.500939 0.662648 O\n0.686025 0.998228 0.155640 O\n0.688288 0.002114 0.657197 O\n0.290829 0.309236 0.205244 O\n0.306833 0.327582 0.692443 O\n0.203637 0.825808 0.684488 O\n0.192981 0.820411 0.186856 O\n0.776387 0.810495 0.987120 O\n0.789683 0.811489 0.481002 O\n0.796585 0.174145 0.315513 O\n0.806810 0.179754 0.812992 O\n0.223655 0.189472 0.012933 O\n0.210447 0.188553 0.518894 O\n0.713388 0.321861 0.992610 O\n0.705162 0.322123 0.490720 O\n0.286728 0.678068 0.007472 O\n0.294811 0.677936 0.509220 O\n0.709280 0.690764 0.794780 O\n0.693129 0.672329 0.307628 O\n",
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{
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"structure_string": "Ni6 Sn1 Te2\n1.0\n-1.897477 1.897477 9.681298\n1.897477 -1.897477 9.681298\n1.897477 1.897477 -9.681298\nNi Sn Te\n6 1 2\ndirect\n0.501075 0.501075 0.000000 Ni\n0.906556 0.406556 0.500000 Ni\n0.406556 0.906556 0.500000 Ni\n0.095409 0.595409 0.500000 Ni\n0.595409 0.095409 0.500000 Ni\n0.808853 0.808853 0.000000 Ni\n0.000351 0.000351 0.000000 Sn\n0.316225 0.316225 0.000000 Te\n0.679167 0.679167 0.000000 Te\n",
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{
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{
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"structure_string": "Sm4 O6\n1.0\n5.457020 0.000000 0.000000\n0.000000 5.457020 0.000000\n0.000000 0.000000 5.457020\nSm O\n4 6\ndirect\n0.750000 0.750000 0.250000 Sm\n0.250000 0.750000 0.750000 Sm\n0.750000 0.250000 0.750000 Sm\n0.250000 0.250000 0.250000 Sm\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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"id": "mp-504304",
"created_at": "2022-09-04T14:47:09.438735Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n5.213809 0.000000 0.000000\n0.000000 6.104184 0.000000\n0.000000 0.000000 10.645819\nLi Cu P O\n4 4 4 16\ndirect\n0.299508 0.518311 0.827054 Li\n0.700492 0.018311 0.172946 Li\n0.200492 0.518311 0.327054 Li\n0.799508 0.018311 0.672946 Li\n0.182200 0.745784 0.585081 Cu\n0.817800 0.245784 0.414919 Cu\n0.317800 0.745784 0.085081 Cu\n0.682200 0.245784 0.914919 Cu\n0.804661 0.747511 0.927964 P\n0.304661 0.247511 0.572036 P\n0.695339 0.747511 0.427964 P\n0.195339 0.247511 0.072036 P\n0.774485 0.953570 0.349804 O\n0.600145 0.225076 0.570303 O\n0.681528 0.546468 0.860139 O\n0.225515 0.453570 0.650196 O\n0.796956 0.763179 0.564390 O\n0.818472 0.546468 0.360139 O\n0.274485 0.453570 0.150196 O\n0.296956 0.263179 0.935610 O\n0.899855 0.225076 0.070303 O\n0.100145 0.725076 0.929697 O\n0.203044 0.263179 0.435610 O\n0.318472 0.046468 0.139861 O\n0.181528 0.046468 0.639861 O\n0.725515 0.953570 0.849804 O\n0.399855 0.725076 0.429697 O\n0.703044 0.763179 0.064390 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.2436650229339192,
"density_atomic": 0.082641124823918,
"volume": 338.81436221565366,
"volume_molar": 7.2870992170439,
"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -185.79431127,
"energy_per_atom": -6.635511116785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.80231127,
"band_gap": 0.2332999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9990008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.595000Z",
"spacegroup": 33
}
]
}