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{
"id": "mp-1174808",
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"structure_string": "Li6 Mn3 Co1 O10\n1.0\n2.991688 0.000000 0.000000\n-0.908335 7.759444 0.000000\n-0.136237 -2.073043 7.866321\nLi Mn Co O\n6 3 1 10\ndirect\n0.793864 0.600734 0.909128 Li\n0.993284 0.992639 0.485513 Li\n0.216141 0.408978 0.109304 Li\n0.404613 0.800950 0.696421 Li\n0.590272 0.188506 0.298351 Li\n0.413626 0.809078 0.207367 Li\n0.993004 0.992363 0.007300 Mn\n0.202796 0.403746 0.596602 Mn\n0.589371 0.196946 0.798256 Mn\n0.811684 0.609399 0.390473 Co\n0.433830 0.823896 0.957509 O\n0.571947 0.206828 0.560477 O\n0.790372 0.593449 0.172392 O\n0.968833 0.008179 0.764627 O\n0.180328 0.413103 0.360922 O\n0.228483 0.397641 0.841157 O\n0.421829 0.782975 0.445511 O\n0.560178 0.173381 0.035592 O\n0.826361 0.594510 0.629669 O\n0.009185 0.002697 0.233429 O\n",
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{
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"structure_string": "Li4 Zr1 Nb1 Te2 O12\n1.0\n5.262621 0.000000 0.000000\n-0.001345 5.573230 0.000000\n0.000012 -0.613041 7.630440\nLi Zr Nb Te O\n4 1 1 2 12\ndirect\n0.497187 0.941120 0.780120 Li\n0.504727 0.946548 0.277097 Li\n0.001340 0.436651 0.279178 Li\n0.997332 0.441674 0.778705 Li\n0.000722 0.993082 0.002758 Zr\n0.499480 0.494435 0.502909 Nb\n0.500538 0.497269 0.001656 Te\n0.999030 0.993211 0.501915 Te\n0.816569 0.329986 0.558199 O\n0.629854 0.511498 0.242814 O\n0.673614 0.822664 0.556851 O\n0.869385 0.020404 0.256385 O\n0.793175 0.680658 0.925874 O\n0.335311 0.807512 0.057892 O\n0.680863 0.204261 0.928218 O\n0.131070 0.012733 0.745637 O\n0.195424 0.330803 0.059771 O\n0.370997 0.511131 0.754473 O\n0.314627 0.194567 0.430021 O\n0.188751 0.687392 0.430728 O\n",
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{
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"structure_string": "Li2 Fe4 O4 F6\n1.0\n-5.114985 0.000000 0.000000\n2.533032 5.369167 0.000000\n-0.047932 -2.530270 -6.640422\nLi Fe O F\n2 4 4 6\ndirect\n0.116299 0.563290 0.015860 Li\n0.065019 0.465146 0.526017 Li\n0.675056 0.893660 0.871038 Fe\n0.705251 0.883462 0.367668 Fe\n0.279798 0.106847 0.623978 Fe\n0.325003 0.123985 0.129478 Fe\n0.863820 0.905073 0.633042 O\n0.507286 0.891153 0.130525 O\n0.454237 0.090504 0.859885 O\n0.117977 0.114075 0.366834 O\n0.635496 0.501652 0.243722 F\n0.294303 0.750910 0.451424 F\n0.937909 0.754965 0.962344 F\n0.041948 0.246642 0.040400 F\n0.677725 0.243117 0.531413 F\n0.325826 0.500257 0.751013 F\n",
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"formula_full": "Li2 Fe4 O4 F6",
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{
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"structure_string": "Ba1 Li1 Si1\n1.0\n2.482698 -4.300158 0.000000\n2.482698 4.300158 0.000000\n0.000000 0.000000 3.919929\nBa Li Si\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Ba\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.500000 Si\n",
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{
"id": "mp-676580",
"created_at": "2022-09-04T14:48:10.799263Z",
"structure_string": "Ba11 Nb6 S28\n1.0\n7.020253 0.000000 0.000000\n-0.069440 12.035474 0.000000\n-3.448822 -2.085789 14.061885\nBa Nb S\n11 6 28\ndirect\n0.102496 0.033420 0.215395 Ba\n0.305042 0.105489 0.605514 Ba\n0.609362 0.533751 0.211286 Ba\n0.801899 0.593983 0.603531 Ba\n0.965587 0.657984 0.995771 Ba\n0.988100 0.280850 0.001346 Ba\n0.197585 0.399689 0.397419 Ba\n0.393532 0.460954 0.787942 Ba\n0.497752 0.854669 0.007147 Ba\n0.697516 0.899819 0.396149 Ba\n0.889090 0.965342 0.785321 Ba\n0.625400 0.216405 0.266768 Nb\n0.760238 0.243444 0.500136 Nb\n0.864863 0.292103 0.735262 Nb\n0.135680 0.701419 0.264167 Nb\n0.253808 0.755711 0.499680 Nb\n0.354441 0.787559 0.732438 Nb\n0.861936 0.283855 0.199276 S\n0.601019 0.028164 0.204872 S\n0.342477 0.283284 0.184921 S\n0.950979 0.151296 0.400424 S\n0.696189 0.395038 0.397034 S\n0.452455 0.155139 0.398482 S\n0.045011 0.353134 0.606627 S\n0.798612 0.100772 0.603110 S\n0.567703 0.352045 0.609334 S\n0.155114 0.213287 0.806939 S\n0.921233 0.468192 0.825635 S\n0.648766 0.215100 0.808299 S\n0.615822 0.448050 0.000232 S\n0.334153 0.786251 0.184556 S\n0.839517 0.778787 0.189692 S\n0.102101 0.525739 0.173451 S\n0.435477 0.648494 0.390160 S\n0.197076 0.896950 0.395819 S\n0.956460 0.646554 0.390483 S\n0.548325 0.846753 0.600668 S\n0.296750 0.604309 0.602847 S\n0.053206 0.845504 0.601959 S\n0.652734 0.717869 0.809274 S\n0.401222 0.971233 0.802744 S\n0.150782 0.722786 0.818172 S\n0.846725 0.008442 0.999722 S\n0.454237 0.594064 0.998039 S\n0.144401 0.008147 0.000310 S\n",
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"formula_full": "Ba11 Nb6 S28",
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{
"id": "mp-1341170",
"created_at": "2022-09-04T14:48:12.337002Z",
"structure_string": "Ca4 Sb2 W2 O12\n1.0\n8.111246 0.000000 0.000000\n0.000000 5.708633 0.000000\n0.000000 0.149816 5.900514\nCa Sb W O\n4 2 2 12\ndirect\n0.750000 0.485851 0.559356 Ca\n0.250000 0.514149 0.440644 Ca\n0.750000 0.998728 0.050747 Ca\n0.250000 0.001272 0.949253 Ca\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 W\n0.000000 0.500000 0.000000 W\n0.443971 0.656064 0.711289 O\n0.058413 0.794493 0.174273 O\n0.943971 0.343936 0.288711 O\n0.558413 0.205507 0.825727 O\n0.441587 0.794493 0.174273 O\n0.941587 0.205507 0.825727 O\n0.250000 0.125021 0.556957 O\n0.056029 0.656064 0.711289 O\n0.750000 0.603988 0.954642 O\n0.556029 0.343936 0.288711 O\n0.750000 0.874979 0.443043 O\n0.250000 0.396012 0.045358 O\n",
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{
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"structure_string": "Li1 Zr2 Re1\n1.0\n0.000000 3.322280 3.322280\n3.322280 0.000000 3.322280\n3.322280 3.322280 0.000000\nLi Zr Re\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.750000 Zr\n0.000000 0.000000 0.000000 Re\n",
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{
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"structure_string": "Cu3 Mo2 H2 O10\n1.0\n5.402739 0.000000 0.000000\n-0.725422 5.639874 0.000000\n-2.161765 -2.059725 7.000315\nCu Mo H O\n3 2 2 10\ndirect\n0.228816 0.086206 0.192892 Cu\n0.771184 0.913794 0.807108 Cu\n0.000000 0.500000 0.000000 Cu\n0.685545 0.720831 0.308097 Mo\n0.314455 0.279169 0.691903 Mo\n0.770830 0.173345 0.132339 H\n0.229170 0.826655 0.867661 H\n0.892837 0.179284 0.058032 O\n0.436817 0.454121 0.167487 O\n0.978937 0.703444 0.236870 O\n0.572135 0.998081 0.268884 O\n0.230822 0.265791 0.444550 O\n0.769178 0.734209 0.555450 O\n0.427865 0.001919 0.731116 O\n0.021063 0.296556 0.763130 O\n0.563183 0.545879 0.832513 O\n0.107163 0.820716 0.941968 O\n",
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{
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{
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"structure_string": "Ba1 La3 Ni2 O8\n1.0\n-3.883774 3.883766 0.000195\n-3.909555 -3.909552 -0.000007\n-1.942051 1.942081 6.438610\nBa La Ni O\n1 3 2 8\ndirect\n0.855561 0.499997 0.288846 Ba\n0.362175 0.999985 0.275646 La\n0.639533 0.000001 0.720852 La\n0.136429 0.499998 0.727044 La\n0.498213 0.499982 0.003738 Ni\n0.996728 0.000005 0.006491 Ni\n0.182461 0.999976 0.635145 O\n0.657631 0.500002 0.684817 O\n0.322268 0.500025 0.355431 O\n0.823475 0.000025 0.352960 O\n0.755148 0.237881 0.987232 O\n0.257602 0.762092 0.987298 O\n0.755200 0.762077 0.987232 O\n0.257576 0.237955 0.987268 O\n",
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{
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"structure_string": "Dy4 B28 Mo12\n1.0\n0.000000 -3.109902 0.000000\n-11.021484 0.000000 0.000000\n0.000000 0.000000 -12.910293\nDy B Mo\n4 28 12\ndirect\n0.750000 0.551142 0.308143 Dy\n0.250000 0.448858 0.691857 Dy\n0.250000 0.948858 0.808143 Dy\n0.750000 0.051142 0.191857 Dy\n0.750000 0.750578 0.173545 B\n0.250000 0.249422 0.826455 B\n0.250000 0.749422 0.673545 B\n0.750000 0.250578 0.326455 B\n0.750000 0.932165 0.383939 B\n0.250000 0.067835 0.616061 B\n0.250000 0.567835 0.883939 B\n0.750000 0.432165 0.116061 B\n0.750000 0.989493 0.637453 B\n0.250000 0.010507 0.362547 B\n0.250000 0.510507 0.137453 B\n0.750000 0.489493 0.862547 B\n0.750000 0.769649 0.418095 B\n0.250000 0.230351 0.581905 B\n0.250000 0.730351 0.918095 B\n0.750000 0.269649 0.081905 B\n0.750000 0.962656 0.982002 B\n0.250000 0.037344 0.017998 B\n0.250000 0.537344 0.482002 B\n0.750000 0.462656 0.517998 B\n0.750000 0.813047 0.933390 B\n0.250000 0.186953 0.066610 B\n0.250000 0.686953 0.433390 B\n0.750000 0.313047 0.566610 B\n0.750000 0.833873 0.667130 B\n0.250000 0.166127 0.332870 B\n0.250000 0.666127 0.167130 B\n0.750000 0.333873 0.832870 B\n0.750000 0.117743 0.473064 Mo\n0.250000 0.882257 0.526936 Mo\n0.250000 0.382257 0.973064 Mo\n0.750000 0.617743 0.026936 Mo\n0.750000 0.659586 0.563852 Mo\n0.250000 0.340414 0.436148 Mo\n0.250000 0.840414 0.063852 Mo\n0.750000 0.159586 0.936148 Mo\n0.750000 0.684786 0.798243 Mo\n0.250000 0.315214 0.201757 Mo\n0.250000 0.815214 0.298243 Mo\n0.750000 0.184786 0.701757 Mo\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "B-Dy-Mo",
"density": 7.895315314815985,
"density_atomic": 0.0994328298555322,
"volume": 442.50978337766725,
"volume_molar": 6.056491370857774,
"formula_full": "Dy4 B28 Mo12",
"formula_reduced": "DyB7Mo3",
"formula_anonymous": "AB3C7",
"energy": -360.25954712,
"energy_per_atom": -8.18771698,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.25954712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.681000Z",
"spacegroup": 62
},
{
"id": "mp-1186764",
"created_at": "2022-09-04T14:48:09.854039Z",
"structure_string": "Sr1 W1 O3\n1.0\n4.101269 0.000000 0.000000\n0.000000 4.101269 0.000000\n0.000000 0.000000 4.101269\nSr W O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 W\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"W",
"O"
],
"chemical_system": "O-Sr-W",
"density": 7.689681846972675,
"density_atomic": 0.07247950827070554,
"volume": 68.98501547948386,
"volume_molar": 8.308749470964615,
"formula_full": "Sr1 W1 O3",
"formula_reduced": "SrWO3",
"formula_anonymous": "ABC3",
"energy": -41.772938530000005,
"energy_per_atom": -8.354587706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.27393853,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9998355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.681000Z",
"spacegroup": 221
}
]
}