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{
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{
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"structure_string": "Mg4 Cu1 O5\n1.0\n-1.503956 1.503956 10.627678\n1.503956 -1.503956 10.627678\n1.503956 1.503956 -10.627678\nMg Cu O\n4 1 5\ndirect\n0.401122 0.401122 0.000000 Mg\n0.799722 0.799722 0.000000 Mg\n0.200278 0.200278 0.000000 Mg\n0.598878 0.598878 0.000000 Mg\n0.000000 0.000000 0.000000 Cu\n0.100786 0.100786 0.000000 O\n0.500000 0.500000 0.000000 O\n0.899214 0.899214 0.000000 O\n0.300062 0.300062 0.000000 O\n0.699938 0.699938 0.000000 O\n",
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{
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{
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{
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"structure_string": "Rb4 Fe20 O32\n1.0\n10.301793 0.000000 0.000000\n0.000000 8.018399 0.000000\n0.000000 3.650487 9.862781\nRb Fe O\n4 20 32\ndirect\n0.513147 0.749319 0.535354 Rb\n0.986853 0.749319 0.035354 Rb\n0.013147 0.250681 0.964646 Rb\n0.486853 0.250681 0.464646 Rb\n0.647338 0.932500 0.855684 Fe\n0.361129 0.862743 0.903210 Fe\n0.852662 0.932500 0.355684 Fe\n0.876726 0.747003 0.707996 Fe\n0.138871 0.862743 0.403210 Fe\n0.192282 0.639455 0.740769 Fe\n0.623274 0.747003 0.207996 Fe\n0.852345 0.538733 0.480333 Fe\n0.352345 0.461267 0.019667 Fe\n0.692282 0.360545 0.759231 Fe\n0.307718 0.639455 0.240769 Fe\n0.647655 0.538733 0.980333 Fe\n0.147655 0.461267 0.519667 Fe\n0.376726 0.252997 0.792004 Fe\n0.807718 0.360545 0.259231 Fe\n0.861129 0.137257 0.596790 Fe\n0.123274 0.252997 0.292004 Fe\n0.147338 0.067500 0.644316 Fe\n0.638871 0.137257 0.096790 Fe\n0.352662 0.067500 0.144316 Fe\n0.311983 0.059632 0.960892 O\n0.985764 0.959318 0.711892 O\n0.188017 0.059632 0.460892 O\n0.756777 0.736179 0.852756 O\n0.248178 0.859502 0.757715 O\n0.514236 0.959318 0.211892 O\n0.496439 0.681580 0.923985 O\n0.019822 0.594843 0.786469 O\n0.743223 0.736179 0.352756 O\n0.788085 0.561028 0.644820 O\n0.251822 0.859502 0.257715 O\n0.726552 0.338635 0.944850 O\n0.226552 0.661365 0.555150 O\n0.003561 0.681580 0.423985 O\n0.288085 0.438972 0.855180 O\n0.480178 0.594843 0.286469 O\n0.519822 0.405157 0.713531 O\n0.711915 0.561028 0.144820 O\n0.996439 0.318420 0.576015 O\n0.773448 0.338635 0.444850 O\n0.273448 0.661365 0.055150 O\n0.748178 0.140498 0.742285 O\n0.211915 0.438972 0.355180 O\n0.256777 0.263821 0.647244 O\n0.980178 0.405157 0.213531 O\n0.503561 0.318420 0.076015 O\n0.485764 0.040682 0.788108 O\n0.751822 0.140498 0.242285 O\n0.243223 0.263821 0.147244 O\n0.811983 0.940368 0.539108 O\n0.014236 0.040682 0.288108 O\n0.688017 0.940368 0.039108 O\n",
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{
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"structure_string": "Ba2 Dy1 Cu2 Hg1 O7\n1.0\n3.867457 0.000000 0.000000\n0.000000 3.867457 0.000000\n0.000000 0.000000 12.924309\nBa Dy Cu Hg O\n2 1 2 1 7\ndirect\n0.500000 0.500000 0.203459 Ba\n0.500000 0.500000 0.796541 Ba\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.375881 Cu\n0.000000 0.000000 0.624119 Cu\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.163904 O\n0.000000 0.000000 0.836096 O\n0.000000 0.500000 0.389751 O\n0.000000 0.500000 0.610249 O\n0.500000 0.000000 0.389751 O\n0.500000 0.000000 0.610249 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
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"structure_string": "Mn12 O5 F19\n1.0\n4.851449 0.000000 0.000000\n-0.178456 5.861201 0.000000\n-0.028697 -0.064944 15.995563\nMn O F\n12 5 19\ndirect\n0.993761 0.831115 0.591028 Mn\n0.010165 0.148806 0.750731 Mn\n0.992707 0.823062 0.920139 Mn\n0.016193 0.854124 0.249214 Mn\n0.023850 0.171310 0.416062 Mn\n0.010563 0.165545 0.089450 Mn\n0.502046 0.647845 0.413865 Mn\n0.509616 0.653501 0.076929 Mn\n0.489608 0.679888 0.738713 Mn\n0.523772 0.348318 0.914771 Mn\n0.509867 0.350081 0.585401 Mn\n0.474880 0.332913 0.253244 Mn\n0.208533 0.879199 0.693436 O\n0.218683 0.127611 0.199408 O\n0.286577 0.388733 0.354663 O\n0.713225 0.608489 0.977988 O\n0.709906 0.631633 0.638561 O\n0.234179 0.884813 0.362951 F\n0.237441 0.889437 0.029353 F\n0.237153 0.116140 0.866100 F\n0.230159 0.099327 0.532625 F\n0.278777 0.618729 0.850517 F\n0.263725 0.383449 0.692546 F\n0.257944 0.600618 0.523843 F\n0.275448 0.628292 0.182345 F\n0.264963 0.393111 0.024750 F\n0.734812 0.393466 0.801888 F\n0.738294 0.387780 0.472834 F\n0.701281 0.375028 0.145495 F\n0.734516 0.605517 0.297211 F\n0.758032 0.894924 0.811096 F\n0.782312 0.878091 0.476530 F\n0.765686 0.118523 0.641213 F\n0.777991 0.115388 0.977874 F\n0.770643 0.876212 0.137162 F\n0.762690 0.098984 0.310063 F\n",
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{
"id": "mp-769538",
"created_at": "2022-09-04T14:44:10.537016Z",
"structure_string": "Li6 Mn4 Si4 O16\n1.0\n10.774082 0.000000 0.000000\n0.000000 5.082997 0.000000\n0.000000 0.035678 6.363033\nLi Mn Si O\n6 4 4 16\ndirect\n0.912848 0.571830 0.753214 Li\n0.412848 0.428170 0.246786 Li\n0.082014 0.917512 0.249550 Li\n0.588546 0.066154 0.249676 Li\n0.582015 0.082488 0.750450 Li\n0.088546 0.933846 0.750324 Li\n0.159532 0.434962 0.495630 Mn\n0.659532 0.565038 0.504370 Mn\n0.342892 0.918643 0.989223 Mn\n0.842892 0.081357 0.010777 Mn\n0.832736 0.080908 0.507075 Si\n0.332736 0.919092 0.492925 Si\n0.669190 0.581401 0.999364 Si\n0.169190 0.418599 0.000636 Si\n0.409254 0.996455 0.705124 O\n0.906152 0.969489 0.718811 O\n0.823810 0.405834 0.523987 O\n0.187319 0.030071 0.499758 O\n0.687319 0.969929 0.500242 O\n0.323810 0.594166 0.476013 O\n0.909254 0.003545 0.294876 O\n0.406152 0.030511 0.281189 O\n0.099671 0.528495 0.215888 O\n0.596729 0.468318 0.213616 O\n0.812998 0.473616 0.995328 O\n0.664931 0.906188 0.001335 O\n0.312998 0.526384 0.004672 O\n0.164931 0.093812 0.998665 O\n0.599671 0.471505 0.784112 O\n0.096729 0.531682 0.786384 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.000817440787117,
"density_atomic": 0.08609084076746625,
"volume": 348.46912554880066,
"volume_molar": 6.995100415229967,
"formula_full": "Li6 Mn4 Si4 O16",
"formula_reduced": "Li3Mn2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -226.5681708,
"energy_per_atom": -7.55227236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.9041708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.791000Z",
"spacegroup": 4
},
{
"id": "mp-1223022",
"created_at": "2022-09-04T14:44:11.696063Z",
"structure_string": "La1 U3 Al8\n1.0\n8.988574 -2.777734 0.000000\n8.988574 2.777734 0.000000\n8.130172 0.000000 4.733981\nLa U Al\n1 3 8\ndirect\n0.122853 0.122853 0.122853 La\n0.612121 0.612121 0.612121 U\n0.999310 0.999310 0.999310 U\n0.517692 0.517692 0.517692 U\n0.561081 0.058187 0.561081 Al\n0.063069 0.566083 0.063069 Al\n0.058187 0.561081 0.561081 Al\n0.566083 0.063069 0.063069 Al\n0.813354 0.813354 0.813354 Al\n0.312099 0.312099 0.312099 Al\n0.561081 0.561081 0.058187 Al\n0.063069 0.063069 0.566083 Al\n",
"nsites": 12,
"nelements": 3,
"elements": [
"La",
"U",
"Al"
],
"chemical_system": "Al-La-U",
"density": 7.50802428636907,
"density_atomic": 0.05076253325011782,
"volume": 236.3948217649707,
"volume_molar": 11.863357430031376,
"formula_full": "La1 U3 Al8",
"formula_reduced": "LaU3Al8",
"formula_anonymous": "AB3C8",
"energy": -71.37301184,
"energy_per_atom": -5.947750986666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.37301184,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4024015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.037000Z",
"spacegroup": 160
}
]
}