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{
"id": "mp-1183882",
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{
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{
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"structure_string": "Ba1 La4 Mn5 O15\n1.0\n3.947322 0.000992 3.962544\n-3.948720 3.957376 3.964793\n0.003583 -7.902885 3.956999\nBa La Mn O\n1 4 5 15\ndirect\n0.000015 0.999997 0.999951 Ba\n0.400611 0.415135 0.198566 La\n0.797123 0.797544 0.405790 La\n0.202815 0.202622 0.594303 La\n0.599495 0.584824 0.801393 La\n0.799165 0.299422 0.401675 Mn\n0.200824 0.700539 0.598293 Mn\n0.600219 0.099457 0.799494 Mn\n0.999995 0.499979 0.000120 Mn\n0.399769 0.900578 0.200498 Mn\n0.499999 0.499974 0.499967 O\n0.904348 0.903089 0.680607 O\n0.309774 0.311601 0.897587 O\n0.690237 0.688442 0.102468 O\n0.095620 0.096881 0.319360 O\n0.585290 0.097252 0.319354 O\n0.000007 0.499972 0.499987 O\n0.414681 0.902765 0.680598 O\n0.793395 0.311871 0.897789 O\n0.206623 0.688158 0.102261 O\n0.696125 0.219052 0.608018 O\n0.103973 0.591598 0.791000 O\n0.500022 0.999950 0.999930 O\n0.896013 0.408371 0.208996 O\n0.303861 0.780928 0.391995 O\n",
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"formula_full": "Ba1 La4 Mn5 O15",
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},
{
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{
"id": "mp-1228395",
"created_at": "2022-09-04T14:39:41.589764Z",
"structure_string": "Ba6 Sm3 Al1 Cu8 O20\n1.0\n5.546785 0.000000 0.000000\n2.495027 8.308250 0.000000\n2.681258 2.770260 12.073915\nBa Sm Al Cu O\n6 3 1 8 20\ndirect\n0.937601 0.437598 0.187215 Ba\n0.610618 0.105710 0.191636 Ba\n0.261605 0.766529 0.191681 Ba\n0.738395 0.233471 0.808319 Ba\n0.389382 0.894290 0.808364 Ba\n0.062399 0.562402 0.812785 Ba\n0.833612 0.333269 0.499242 Sm\n0.500000 0.000000 0.500000 Sm\n0.166388 0.666731 0.500758 Sm\n0.500000 0.500000 0.000000 Al\n0.712240 0.714038 0.358034 Cu\n0.380522 0.380600 0.358540 Cu\n0.049404 0.047332 0.357428 Cu\n0.619478 0.619400 0.641460 Cu\n0.287760 0.285962 0.641966 Cu\n0.950596 0.952668 0.642572 Cu\n0.866766 0.815064 0.999985 Cu\n0.133234 0.184936 0.000015 Cu\n0.757274 0.793290 0.150160 O\n0.450020 0.449973 0.150128 O\n0.142453 0.106619 0.150298 O\n0.549980 0.550027 0.849872 O\n0.242726 0.206710 0.849840 O\n0.857547 0.893381 0.849702 O\n0.540234 0.540346 0.377444 O\n0.208280 0.208105 0.377294 O\n0.874069 0.874112 0.377382 O\n0.042160 0.542673 0.373500 O\n0.708786 0.208690 0.373152 O\n0.375195 0.874649 0.375246 O\n0.459766 0.459654 0.622556 O\n0.125931 0.125888 0.622618 O\n0.791720 0.791895 0.622706 O\n0.957840 0.457327 0.626500 O\n0.624805 0.125351 0.624754 O\n0.291214 0.791310 0.626848 O\n0.191332 0.657459 0.000017 O\n0.808668 0.342541 0.999983 O\n",
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"formula_full": "Ba6 Sm3 Al1 Cu8 O20",
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{
"id": "mp-753800",
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"structure_string": "Nb4 O4 F12\n1.0\n6.697762 0.000000 0.000000\n-2.490372 7.404532 0.000000\n-3.149291 -2.471969 7.783919\nNb O F\n4 4 12\ndirect\n0.514204 0.539911 0.209435 Nb\n0.338824 0.104908 0.369299 Nb\n0.661176 0.895092 0.630701 Nb\n0.485796 0.460089 0.790565 Nb\n0.584382 0.734088 0.391070 O\n0.431547 0.313753 0.300300 O\n0.568453 0.686247 0.699700 O\n0.415618 0.265912 0.608930 O\n0.561281 0.677050 0.040984 F\n0.282787 0.915068 0.177291 F\n0.184451 0.457013 0.089921 F\n0.813017 0.529268 0.271678 F\n0.982418 0.952989 0.693102 F\n0.672365 0.111907 0.494420 F\n0.327635 0.888093 0.505580 F\n0.017582 0.047011 0.306898 F\n0.186983 0.470732 0.728322 F\n0.815549 0.542987 0.910079 F\n0.717213 0.084932 0.822709 F\n0.438719 0.322950 0.959016 F\n",
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{
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{
"id": "mp-753396",
"created_at": "2022-09-04T14:39:28.583796Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n2.935757 6.522110 -0.206468\n-7.277302 6.808990 -0.668738\n-0.697581 -3.454394 8.034718\nLi Ni P O\n8 4 8 28\ndirect\n0.206583 0.112733 0.008237 Li\n0.706410 0.612689 0.008165 Li\n0.793665 0.887279 0.991795 Li\n0.293490 0.387224 0.991757 Li\n0.478057 0.162265 0.755146 Li\n0.977870 0.662181 0.755118 Li\n0.522189 0.837808 0.244901 Li\n0.022039 0.337766 0.244928 Li\n0.652302 0.505469 0.332823 Ni\n0.847650 0.994536 0.667127 Ni\n0.152235 0.005363 0.332921 Ni\n0.347523 0.494580 0.667083 Ni\n0.443695 0.205305 0.396517 P\n0.943748 0.705224 0.396546 P\n0.556293 0.794773 0.603454 P\n0.056221 0.294709 0.603482 P\n0.652335 0.185388 0.142985 P\n0.152278 0.685347 0.142963 P\n0.347770 0.814627 0.857056 P\n0.847658 0.314602 0.857030 P\n0.843568 0.864217 0.442568 O\n0.343453 0.364255 0.442490 O\n0.156450 0.135806 0.557431 O\n0.656450 0.635811 0.557433 O\n0.567387 0.126985 0.547490 O\n0.067056 0.626748 0.547380 O\n0.433017 0.873236 0.452610 O\n0.932503 0.373150 0.452484 O\n0.269518 0.130789 0.257057 O\n0.769500 0.630807 0.256999 O\n0.730531 0.869211 0.742984 O\n0.230417 0.369183 0.742902 O\n0.149068 0.937749 0.838953 O\n0.648976 0.437696 0.838904 O\n0.850951 0.062223 0.161111 O\n0.350932 0.562276 0.161016 O\n0.457203 0.155861 0.987829 O\n0.957137 0.655837 0.987824 O\n0.542881 0.844178 0.012206 O\n0.042784 0.344150 0.012169 O\n0.608986 0.198915 0.314747 O\n0.109077 0.698912 0.314895 O\n0.391041 0.801124 0.685216 O\n0.891013 0.301046 0.685225 O\n0.818853 0.167877 0.853554 O\n0.318907 0.667931 0.853566 O\n0.181069 0.832087 0.146444 O\n0.681257 0.332075 0.146477 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.077532651255806,
"density_atomic": 0.09021627822037492,
"volume": 532.0547571553382,
"volume_molar": 6.67522633253555,
"formula_full": "Li8 Ni4 P8 O28",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -338.14988157,
"energy_per_atom": -7.044789199375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.74988157,
"band_gap": 0.2949999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.06e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.328000Z",
"spacegroup": 2
},
{
"id": "mp-1215191",
"created_at": "2022-09-04T14:39:28.617540Z",
"structure_string": "Zr1 Ti1 Ni2\n1.0\n-3.114209 0.000000 0.000000\n0.000000 0.000000 -4.083561\n-1.557105 -4.847247 0.000000\nZr Ti Ni\n1 1 2\ndirect\n0.855588 0.250000 0.288825 Zr\n0.137977 0.750000 0.724046 Ti\n0.420909 0.750000 0.158181 Ni\n0.585526 0.250000 0.828948 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"Ni"
],
"chemical_system": "Ni-Ti-Zr",
"density": 6.909027539455949,
"density_atomic": 0.06489003940566974,
"volume": 61.64274265567022,
"volume_molar": 9.280531827622557,
"formula_full": "Zr1 Ti1 Ni2",
"formula_reduced": "ZrTiNi2",
"formula_anonymous": "ABC2",
"energy": -29.54994988,
"energy_per_atom": -7.38748747,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.54994988,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.372000Z",
"spacegroup": 38
}
]
}