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{
"id": "mp-22867",
"created_at": "2022-09-04T14:47:23.322523Z",
"structure_string": "Rb1 Br1\n1.0\n0.000000 3.513965 3.513965\n3.513965 0.000000 3.513965\n3.513965 3.513965 0.000000\nRb Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Br\n",
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{
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{
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"structure_string": "Na2 La2 Mg2 W2 O12\n1.0\n3.984551 3.941978 0.000000\n-3.984551 3.941978 0.000000\n0.000000 0.009100 7.958428\nNa La Mg W O\n2 2 2 2 12\ndirect\n0.246933 0.753067 0.500000 Na\n0.753067 0.246933 0.500000 Na\n0.753801 0.246199 0.000000 La\n0.246199 0.753801 0.000000 La\n0.251894 0.251894 0.743830 Mg\n0.748106 0.748106 0.256170 Mg\n0.751596 0.751596 0.738108 W\n0.248404 0.248404 0.261892 W\n0.697705 0.697705 0.510266 O\n0.490730 0.490730 0.187997 O\n0.990826 0.506405 0.771127 O\n0.991173 0.991173 0.706500 O\n0.193172 0.193172 0.005797 O\n0.008827 0.008827 0.293500 O\n0.806828 0.806828 0.994203 O\n0.506405 0.990826 0.771127 O\n0.302295 0.302295 0.489734 O\n0.009174 0.493595 0.228873 O\n0.493595 0.009174 0.228873 O\n0.509270 0.509270 0.812003 O\n",
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{
"id": "mp-753531",
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"structure_string": "Li4 Ti12 V4 O32\n1.0\n-3.645541 -4.197702 -2.564557\n1.695604 -8.863030 5.111589\n-7.039763 1.045660 7.652779\nLi Ti V O\n4 12 4 32\ndirect\n0.875015 0.249990 0.624978 Li\n0.625000 0.750000 0.875000 Li\n0.374986 0.250009 0.125022 Li\n0.125000 0.750000 0.375000 Li\n0.375021 0.249993 0.624956 Ti\n0.125000 0.750000 0.875000 Ti\n0.874978 0.250008 0.125045 Ti\n0.624999 0.750001 0.375000 Ti\n0.500026 0.499989 0.499955 Ti\n0.249997 0.000005 0.749983 Ti\n0.000005 0.499995 0.000017 Ti\n0.749976 0.000009 0.250045 Ti\n0.625000 0.250001 0.374999 Ti\n0.375009 0.750012 0.624971 Ti\n0.125001 0.250000 0.874999 Ti\n0.874991 0.749989 0.125029 Ti\n0.250015 0.499997 0.749979 V\n0.999983 0.000001 0.000021 V\n0.750026 0.499986 0.250000 V\n0.499973 0.000013 0.500001 V\n0.353271 0.365904 0.451109 O\n0.103279 0.865910 0.701107 O\n0.853298 0.365901 0.951137 O\n0.603303 0.865897 0.201134 O\n0.646698 0.634101 0.548867 O\n0.396701 0.134098 0.798863 O\n0.146721 0.634089 0.048894 O\n0.896731 0.134094 0.298892 O\n0.229385 0.620240 0.569633 O\n0.979412 0.120248 0.819661 O\n0.729392 0.620244 0.069638 O\n0.479374 0.120266 0.319650 O\n0.469139 0.620247 0.329912 O\n0.219083 0.120246 0.579899 O\n0.969165 0.620251 0.829919 O\n0.719133 0.120238 0.079931 O\n0.349290 0.860007 0.449768 O\n0.099286 0.359983 0.699789 O\n0.849316 0.859980 0.949770 O\n0.599279 0.360004 0.199802 O\n0.650725 0.139997 0.550200 O\n0.400684 0.640019 0.800229 O\n0.150714 0.140016 0.050211 O\n0.900710 0.639991 0.300232 O\n0.530861 0.379764 0.670071 O\n0.280840 0.879747 0.920079 O\n0.030919 0.379753 0.170100 O\n0.780859 0.879754 0.420088 O\n0.770627 0.379734 0.430351 O\n0.520608 0.879757 0.680361 O\n0.270588 0.379750 0.930342 O\n0.020613 0.879763 0.180362 O\n",
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"formula_full": "Li4 Ti12 V4 O32",
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"spacegroup": 166
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{
"id": "mp-1198707",
"created_at": "2022-09-04T14:42:55.044303Z",
"structure_string": "Dy8 B24 Ru4\n1.0\n3.668849 0.000000 0.000000\n0.000000 9.144443 0.000000\n0.000000 0.000000 11.510476\nDy B Ru\n8 24 4\ndirect\n0.000000 0.322584 0.414286 Dy\n0.000000 0.677416 0.585714 Dy\n0.000000 0.822584 0.085714 Dy\n0.000000 0.177416 0.914286 Dy\n0.000000 0.944574 0.372248 Dy\n0.000000 0.055426 0.627752 Dy\n0.000000 0.444574 0.127752 Dy\n0.000000 0.555426 0.872248 Dy\n0.500000 0.554781 0.433043 B\n0.500000 0.445219 0.566957 B\n0.500000 0.054781 0.066957 B\n0.500000 0.945219 0.933043 B\n0.500000 0.748748 0.420023 B\n0.500000 0.251252 0.579977 B\n0.500000 0.248748 0.079977 B\n0.500000 0.751252 0.920023 B\n0.500000 0.791541 0.266523 B\n0.500000 0.208459 0.733477 B\n0.500000 0.291541 0.233477 B\n0.500000 0.708459 0.766523 B\n0.500000 0.632735 0.185230 B\n0.500000 0.367265 0.814770 B\n0.500000 0.132735 0.314770 B\n0.500000 0.867265 0.685230 B\n0.500000 0.985085 0.212516 B\n0.500000 0.014915 0.787484 B\n0.500000 0.485085 0.287484 B\n0.500000 0.514915 0.712516 B\n0.500000 0.609780 0.030161 B\n0.500000 0.390220 0.969839 B\n0.500000 0.109780 0.469839 B\n0.500000 0.890220 0.530161 B\n0.000000 0.638827 0.321191 Ru\n0.000000 0.361173 0.678809 Ru\n0.000000 0.138827 0.178809 Ru\n0.000000 0.861173 0.821191 Ru\n",
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{
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"created_at": "2022-09-04T14:48:17.232989Z",
"structure_string": "La1 Mg14 Sn1\n1.0\n6.509391 0.000000 0.000000\n-3.254696 5.637298 -0.000000\n-0.000000 0.000000 10.593600\nLa Mg Sn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 La\n0.161166 0.830583 0.125000 Mg\n0.179632 0.839815 0.625000 Mg\n0.669417 0.338834 0.125000 Mg\n0.660185 0.320368 0.625000 Mg\n0.669417 0.830583 0.125000 Mg\n0.660185 0.839815 0.625000 Mg\n0.334598 0.165402 0.368729 Mg\n0.334598 0.165402 0.881271 Mg\n0.334598 0.669198 0.368729 Mg\n0.334598 0.669198 0.881271 Mg\n0.830802 0.165402 0.368729 Mg\n0.830802 0.165402 0.881271 Mg\n0.833333 0.666667 0.385751 Mg\n0.833333 0.666667 0.864249 Mg\n0.166667 0.333333 0.125000 Sn\n",
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{
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{
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"volume": 689.9597445721837,
"volume_molar": 14.839409644811916,
"formula_full": "Pr6 Si4 S16 I2",
"formula_reduced": "Pr3Si2S8I",
"formula_anonymous": "AB2C3D8",
"energy": -169.12502631,
"energy_per_atom": -6.040179511071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -160.31902631,
"band_gap": 2.5715,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001709,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.675000Z",
"spacegroup": 15
},
{
"id": "mp-676956",
"created_at": "2022-09-04T14:45:20.653708Z",
"structure_string": "Zn16 B8 H6 O30 F2\n1.0\n4.949075 0.000000 0.000000\n0.000000 6.423726 0.000000\n0.000000 2.300272 23.041669\nZn B H O F\n16 8 6 30 2\ndirect\n0.007101 0.140533 0.980537 Zn\n0.007192 0.139692 0.730993 Zn\n0.519594 0.637246 0.146328 Zn\n0.519557 0.637166 0.896329 Zn\n0.518651 0.635830 0.393797 Zn\n0.520103 0.636868 0.645542 Zn\n0.502616 0.857134 0.518760 Zn\n0.507192 0.860308 0.269007 Zn\n0.507101 0.859467 0.019463 Zn\n0.507096 0.858480 0.769446 Zn\n0.020103 0.363132 0.354458 Zn\n0.018651 0.364170 0.606203 Zn\n0.019557 0.362834 0.103671 Zn\n0.019594 0.362754 0.853672 Zn\n0.002616 0.142866 0.481240 Zn\n0.007096 0.141520 0.230554 Zn\n0.502550 0.193098 0.415474 B\n0.502485 0.192285 0.163903 B\n0.502381 0.191869 0.914021 B\n0.502913 0.190498 0.664455 B\n0.002913 0.809502 0.335545 B\n0.002550 0.806902 0.584526 B\n0.002381 0.808131 0.085979 B\n0.002485 0.807715 0.836097 B\n0.679407 0.516940 0.245203 H\n0.678928 0.516912 0.995085 H\n0.677398 0.517039 0.744562 H\n0.177398 0.482961 0.255438 H\n0.178928 0.483088 0.004915 H\n0.179407 0.483060 0.754797 H\n0.724514 0.825086 0.589382 O\n0.725352 0.833431 0.340623 O\n0.724701 0.830773 0.091238 O\n0.724708 0.830419 0.841227 O\n0.634457 0.342881 0.127270 O\n0.634616 0.342362 0.877383 O\n0.636211 0.343546 0.378891 O\n0.634006 0.341760 0.628111 O\n0.636784 0.072380 0.958321 O\n0.638656 0.067263 0.457976 O\n0.637468 0.072716 0.208060 O\n0.638429 0.070170 0.708458 O\n0.514746 0.595841 0.231597 O\n0.513895 0.596326 0.730967 O\n0.514696 0.596027 0.981553 O\n0.224514 0.174914 0.410618 O\n0.224708 0.169581 0.158773 O\n0.224701 0.169227 0.908762 O\n0.225352 0.166569 0.659377 O\n0.134006 0.658240 0.371889 O\n0.136211 0.656454 0.621109 O\n0.134616 0.657638 0.122617 O\n0.134457 0.657119 0.872730 O\n0.138429 0.929830 0.291542 O\n0.138656 0.932737 0.542024 O\n0.137468 0.927284 0.791940 O\n0.136784 0.927620 0.041679 O\n0.013895 0.403674 0.269033 O\n0.014696 0.403973 0.018447 O\n0.014746 0.404159 0.768403 O\n0.521789 0.606146 0.477807 F\n0.021789 0.393854 0.522193 F\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Zn",
"B",
"H",
"O",
"F"
],
"chemical_system": "B-F-H-O-Zn",
"density": 3.7563145045214936,
"density_atomic": 0.08463825726879186,
"volume": 732.5292604159145,
"volume_molar": 7.115152124263441,
"formula_full": "Zn16 B8 H6 O30 F2",
"formula_reduced": "Zn8B4H3O15F",
"formula_anonymous": "AB3C4D8E15",
"energy": -376.45760607,
"energy_per_atom": -6.071896872096774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.92360607,
"band_gap": 3.0045,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.761000Z",
"spacegroup": 4
}
]
}