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{
"id": "mp-571291",
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"formula_full": "Sr36 Sn24 P48",
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{
"id": "mp-505334",
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"structure_string": "Dy8 Mn12 Si20\n1.0\n10.568161 0.000000 0.000000\n0.000000 10.568161 0.000000\n0.000000 0.000000 5.428325\nDy Mn Si\n8 12 20\ndirect\n0.236952 0.074302 0.000000 Dy\n0.074302 0.763048 0.000000 Dy\n0.925698 0.236952 0.000000 Dy\n0.763048 0.925698 0.000000 Dy\n0.263048 0.574302 0.500000 Dy\n0.736952 0.425698 0.500000 Dy\n0.574302 0.736952 0.500000 Dy\n0.425698 0.263048 0.500000 Dy\n0.500000 0.000000 0.250000 Mn\n0.000000 0.500000 0.250000 Mn\n0.500000 0.000000 0.750000 Mn\n0.000000 0.500000 0.750000 Mn\n0.355484 0.378940 0.000000 Mn\n0.378940 0.644516 0.000000 Mn\n0.621060 0.355484 0.000000 Mn\n0.644516 0.621060 0.000000 Mn\n0.144516 0.878940 0.500000 Mn\n0.855484 0.121060 0.500000 Mn\n0.878940 0.855484 0.500000 Mn\n0.121060 0.144516 0.500000 Mn\n0.000000 0.000000 0.258148 Si\n0.500000 0.500000 0.241852 Si\n0.000000 0.000000 0.741852 Si\n0.500000 0.500000 0.758148 Si\n0.675541 0.175541 0.250000 Si\n0.175541 0.324459 0.250000 Si\n0.824459 0.675541 0.250000 Si\n0.324459 0.824459 0.250000 Si\n0.324459 0.824459 0.750000 Si\n0.824459 0.675541 0.750000 Si\n0.175541 0.324459 0.750000 Si\n0.675541 0.175541 0.750000 Si\n0.476571 0.184835 0.000000 Si\n0.184835 0.523429 0.000000 Si\n0.815165 0.476571 0.000000 Si\n0.523429 0.815165 0.000000 Si\n0.023429 0.684835 0.500000 Si\n0.976571 0.315165 0.500000 Si\n0.684835 0.976571 0.500000 Si\n0.315165 0.023429 0.500000 Si\n",
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{
"id": "mp-1208209",
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"structure_string": "Tm12 Fe20 O48\n1.0\n-6.226432 6.226432 6.226432\n6.226432 -6.226432 6.226432\n6.226432 6.226432 -6.226432\nTm Fe O\n12 20 48\ndirect\n0.250000 0.375000 0.125000 Tm\n0.750000 0.625000 0.875000 Tm\n0.750000 0.125000 0.375000 Tm\n0.125000 0.250000 0.375000 Tm\n0.375000 0.750000 0.125000 Tm\n0.250000 0.875000 0.625000 Tm\n0.875000 0.750000 0.625000 Tm\n0.625000 0.250000 0.875000 Tm\n0.375000 0.125000 0.250000 Tm\n0.625000 0.875000 0.750000 Tm\n0.125000 0.375000 0.750000 Tm\n0.875000 0.625000 0.250000 Tm\n0.250000 0.625000 0.375000 Fe\n0.750000 0.375000 0.625000 Fe\n0.750000 0.875000 0.125000 Fe\n0.375000 0.250000 0.625000 Fe\n0.625000 0.750000 0.375000 Fe\n0.250000 0.125000 0.875000 Fe\n0.125000 0.750000 0.875000 Fe\n0.875000 0.250000 0.125000 Fe\n0.625000 0.375000 0.250000 Fe\n0.375000 0.625000 0.750000 Fe\n0.875000 0.125000 0.750000 Fe\n0.125000 0.875000 0.250000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.465978 0.372919 0.289414 O\n0.534022 0.627081 0.710586 O\n0.583505 0.176564 0.210586 O\n0.916495 0.127081 0.593059 O\n0.289414 0.465978 0.372919 O\n0.323436 0.916495 0.289414 O\n0.416495 0.823436 0.789414 O\n0.083505 0.872919 0.406941 O\n0.710586 0.534022 0.627081 O\n0.676564 0.083505 0.710586 O\n0.034022 0.323436 0.906941 O\n0.210586 0.583505 0.176564 O\n0.127081 0.034022 0.210586 O\n0.965978 0.676564 0.093059 O\n0.789414 0.416495 0.823436 O\n0.872919 0.965978 0.789414 O\n0.593059 0.916495 0.127081 O\n0.176564 0.465978 0.593059 O\n0.406941 0.083505 0.872919 O\n0.823436 0.534022 0.406941 O\n0.906941 0.034022 0.323436 O\n0.372919 0.583505 0.906941 O\n0.093059 0.965978 0.676564 O\n0.627081 0.416495 0.093059 O\n0.372919 0.289414 0.465978 O\n0.583505 0.906941 0.372919 O\n0.627081 0.710586 0.534022 O\n0.416495 0.093059 0.627081 O\n0.127081 0.593059 0.916495 O\n0.034022 0.210586 0.127081 O\n0.872919 0.406941 0.083505 O\n0.965978 0.789414 0.872919 O\n0.323436 0.906941 0.034022 O\n0.916495 0.289414 0.323436 O\n0.676564 0.093059 0.965978 O\n0.083505 0.710586 0.676564 O\n0.176564 0.210586 0.583505 O\n0.465978 0.593059 0.176564 O\n0.823436 0.789414 0.416495 O\n0.534022 0.406941 0.823436 O\n0.289414 0.323436 0.916495 O\n0.710586 0.676564 0.083505 O\n0.210586 0.127081 0.034022 O\n0.789414 0.872919 0.965978 O\n0.906941 0.372919 0.583505 O\n0.093059 0.627081 0.416495 O\n0.593059 0.176564 0.465978 O\n0.406941 0.823436 0.534022 O\n",
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{
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{
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"structure_string": "Na1 Cr12 Si8 Cl1 O28\n1.0\n-5.225732 5.225732 6.602582\n5.225732 -5.225732 6.602582\n5.225732 5.225732 -6.602582\nNa Cr Si Cl O\n1 12 8 1 28\ndirect\n0.040686 0.040686 0.000000 Na\n0.285390 0.057649 0.772260 Cr\n0.285390 0.513130 0.227740 Cr\n0.513130 0.285390 0.227740 Cr\n0.057649 0.285390 0.772260 Cr\n0.717757 0.949833 0.232076 Cr\n0.717757 0.485681 0.767924 Cr\n0.485681 0.717757 0.767924 Cr\n0.949833 0.717757 0.232076 Cr\n0.499441 0.175527 0.676086 Cr\n0.499441 0.823355 0.323914 Cr\n0.823355 0.499441 0.323914 Cr\n0.175527 0.499441 0.676086 Cr\n0.892464 0.892464 0.562442 Si\n0.330021 0.330021 0.437558 Si\n0.330021 0.892464 0.000000 Si\n0.892464 0.330021 0.000000 Si\n0.106498 0.106498 0.434961 Si\n0.671537 0.671537 0.565039 Si\n0.671537 0.106498 0.000000 Si\n0.106498 0.671537 0.000000 Si\n0.437297 0.437297 0.000000 Cl\n0.254322 0.068830 0.557412 O\n0.511418 0.696911 0.442588 O\n0.511418 0.068830 0.814507 O\n0.254323 0.696911 0.185493 O\n0.696911 0.254323 0.185493 O\n0.068830 0.511418 0.814507 O\n0.068830 0.254323 0.557412 O\n0.696911 0.511418 0.442588 O\n0.744027 0.928332 0.438526 O\n0.489806 0.305502 0.561474 O\n0.489806 0.928332 0.184305 O\n0.744027 0.305502 0.815695 O\n0.305502 0.744027 0.815695 O\n0.928332 0.489806 0.184305 O\n0.928332 0.744027 0.438526 O\n0.305502 0.489806 0.561474 O\n0.058365 0.058365 0.715604 O\n0.342761 0.342761 0.284396 O\n0.342761 0.058365 0.000000 O\n0.058365 0.342761 0.000000 O\n0.940538 0.940538 0.286720 O\n0.653818 0.653818 0.713280 O\n0.653818 0.940538 0.000000 O\n0.940538 0.653818 0.000000 O\n0.835887 0.835887 0.670791 O\n0.165097 0.165097 0.329209 O\n0.165097 0.835887 0.000000 O\n0.835887 0.165097 0.000000 O\n",
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"id": "mp-893219",
"created_at": "2022-09-04T14:44:22.015758Z",
"structure_string": "Li10 Mn12 B12 O36\n1.0\n10.482861 0.000000 0.000000\n-1.373818 8.748362 0.000000\n-1.308258 -2.906949 8.201737\nLi Mn B O\n10 12 12 36\ndirect\n0.903328 0.185301 0.206985 Li\n0.185952 0.199072 0.897726 Li\n0.776382 0.482473 0.765428 Li\n0.152858 0.446406 0.455987 Li\n0.436290 0.451448 0.149867 Li\n0.406850 0.692560 0.708232 Li\n0.030626 0.733370 0.016148 Li\n0.666932 0.942857 0.963808 Li\n0.937766 0.961196 0.663473 Li\n0.276539 0.973800 0.251226 Li\n0.799576 0.190396 0.814286 Mn\n0.186955 0.160294 0.510457 Mn\n0.519002 0.162736 0.161823 Mn\n0.418501 0.404799 0.768843 Mn\n0.762116 0.417955 0.409676 Mn\n0.064351 0.432040 0.070993 Mn\n0.663109 0.654694 0.034296 Mn\n0.007443 0.667000 0.651539 Mn\n0.316820 0.682890 0.316443 Mn\n0.918273 0.896191 0.292748 Mn\n0.275604 0.910804 0.897091 Mn\n0.571234 0.926878 0.569954 Mn\n0.999938 0.000486 0.004212 B\n0.463588 0.128387 0.794588 B\n0.805159 0.123142 0.461817 B\n0.239939 0.248676 0.236484 B\n0.035901 0.366874 0.701480 B\n0.705977 0.370224 0.040525 B\n0.490771 0.501851 0.499429 B\n0.960494 0.626934 0.296939 B\n0.287160 0.624631 0.951535 B\n0.752149 0.752689 0.765540 B\n0.206851 0.873150 0.537601 B\n0.551445 0.883952 0.209410 B\n0.983333 0.076596 0.885945 O\n0.600019 0.066678 0.810055 O\n0.926453 0.050135 0.458041 O\n0.901163 0.002237 0.101471 O\n0.738079 0.109124 0.583648 O\n0.372935 0.111847 0.895887 O\n0.427279 0.203386 0.679905 O\n0.759125 0.199025 0.350487 O\n0.341506 0.161120 0.269316 O\n0.940048 0.355190 0.804731 O\n0.158521 0.297140 0.714070 O\n0.821709 0.290115 0.035431 O\n0.135922 0.267307 0.327203 O\n0.679951 0.455745 0.935869 O\n0.622600 0.361130 0.148984 O\n0.236823 0.316107 0.111623 O\n0.621023 0.442544 0.552506 O\n0.003797 0.450118 0.595502 O\n0.411867 0.554406 0.970498 O\n0.384429 0.513138 0.590177 O\n0.461046 0.549943 0.359075 O\n0.872765 0.614853 0.398568 O\n0.866443 0.672575 0.802768 O\n0.079682 0.555134 0.292917 O\n0.256071 0.700386 0.834603 O\n0.931007 0.716396 0.189935 O\n0.638869 0.757122 0.847408 O\n0.193531 0.619172 0.052489 O\n0.754195 0.829632 0.653850 O\n0.338494 0.812636 0.553654 O\n0.684831 0.823489 0.225228 O\n0.458419 0.871333 0.309186 O\n0.118267 0.870144 0.641987 O\n0.160630 0.939607 0.407881 O\n0.511399 0.954460 0.088897 O\n0.115123 0.920667 0.026798 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.166649384985829,
"density_atomic": 0.09306483857987563,
"volume": 752.1637717119172,
"volume_molar": 6.470908725459531,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -538.06125348,
"energy_per_atom": -7.686589335428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -493.31325348,
"band_gap": 0.0916000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0024541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.574000Z",
"spacegroup": 1
}
]
}