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{
"id": "mp-1213405",
"created_at": "2022-09-04T14:41:22.914088Z",
"structure_string": "Cu2 Br8 N4 O4\n1.0\n9.191539 0.000000 0.000000\n0.000000 9.191539 0.000000\n0.000000 0.000000 6.160045\nCu Br N O\n2 8 4 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.180888 0.180888 0.000000 Br\n0.819112 0.819112 0.000000 Br\n0.680888 0.319112 0.500000 Br\n0.319112 0.680888 0.500000 Br\n0.630498 0.369502 0.000000 Br\n0.369502 0.630498 0.000000 Br\n0.869502 0.869502 0.500000 Br\n0.130498 0.130498 0.500000 Br\n0.500000 0.000000 0.250000 N\n0.500000 0.000000 0.750000 N\n0.000000 0.500000 0.250000 N\n0.000000 0.500000 0.750000 N\n0.000000 0.000000 0.301397 O\n0.000000 0.000000 0.698603 O\n0.500000 0.500000 0.801397 O\n0.500000 0.500000 0.198603 O\n",
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{
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},
{
"id": "mp-1028320",
"created_at": "2022-09-04T14:41:22.926583Z",
"structure_string": "Li1 Mg14 V1\n1.0\n6.330548 -0.023072 0.000000\n-3.185255 5.517023 0.000000\n0.000000 0.000000 10.103586\nLi Mg V\n1 14 1\ndirect\n0.168164 0.834082 0.125000 Li\n0.167466 0.333733 0.625000 Mg\n0.167941 0.833970 0.625000 Mg\n0.666349 0.332170 0.125000 Mg\n0.666207 0.332797 0.625000 Mg\n0.666349 0.834178 0.125000 Mg\n0.666207 0.833409 0.625000 Mg\n0.329416 0.167779 0.369754 Mg\n0.329416 0.167779 0.880246 Mg\n0.329416 0.661638 0.369754 Mg\n0.329416 0.661638 0.880246 Mg\n0.838903 0.169452 0.371144 Mg\n0.838903 0.169452 0.878856 Mg\n0.834545 0.667273 0.373743 Mg\n0.834545 0.667273 0.876257 Mg\n0.166757 0.333378 0.125000 V\n",
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"formula_full": "Li1 Mg14 V1",
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"spacegroup": 38
},
{
"id": "mp-1043373",
"created_at": "2022-09-04T14:41:21.221845Z",
"structure_string": "Bi4 O10\n1.0\n2.130920 -5.555424 0.000000\n2.130920 5.555424 0.000000\n0.000000 0.000000 10.192094\nBi O\n4 10\ndirect\n0.635921 0.364079 0.561500 Bi\n0.364079 0.635921 0.438500 Bi\n0.364079 0.635921 0.061500 Bi\n0.635921 0.364079 0.938500 Bi\n0.714131 0.285869 0.750000 O\n0.453637 0.546363 0.624679 O\n0.185987 0.814013 0.536492 O\n0.814013 0.185987 0.463508 O\n0.546363 0.453637 0.375321 O\n0.285869 0.714131 0.250000 O\n0.546363 0.453637 0.124679 O\n0.453637 0.546363 0.875321 O\n0.814013 0.185987 0.036492 O\n0.185987 0.814013 0.963508 O\n",
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"elements": [
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"formula_full": "Bi4 O10",
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{
"id": "mp-758452",
"created_at": "2022-09-04T14:41:21.223645Z",
"structure_string": "V4 Co2 O8\n1.0\n-3.027491 2.990820 4.255681\n3.031114 -3.015257 4.275478\n3.036170 3.055424 -4.273035\nV Co O\n4 2 8\ndirect\n0.999988 0.499996 0.499994 V\n0.500007 0.000028 0.000021 V\n0.500010 0.499991 0.499983 V\n0.500007 0.499992 0.000019 V\n0.872937 0.124325 0.748661 Co\n0.127058 0.875673 0.251336 Co\n0.736788 0.257465 0.015020 O\n0.742976 0.261005 0.481879 O\n0.283091 0.261950 0.023863 O\n0.743038 0.720873 0.481829 O\n0.256962 0.279123 0.518167 O\n0.716907 0.738050 0.976137 O\n0.257023 0.738994 0.518116 O\n0.263207 0.742533 0.984977 O\n",
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"elements": [
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"density": 4.7714655454141965,
"density_atomic": 0.08947007014908998,
"volume": 156.47690872121663,
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"formula_full": "V4 Co2 O8",
"formula_reduced": "V2CoO4",
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"energy": -121.32001267,
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{
"id": "mp-1100406",
"created_at": "2022-09-04T14:41:22.952306Z",
"structure_string": "Nb1 As1 Ru1\n1.0\n0.000000 3.039015 3.039015\n3.039015 0.000000 3.039015\n3.039015 3.039015 0.000000\nNb As Ru\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Nb\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 Ru\n",
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"volume": 56.134327838992654,
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"formula_full": "Nb1 As1 Ru1",
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},
{
"id": "mp-1213251",
"created_at": "2022-09-04T14:41:22.957643Z",
"structure_string": "Er4 Fe3 Ge4\n1.0\n3.276003 0.000000 0.000000\n0.000000 9.223532 0.000000\n-1.638002 -4.611766 7.282841\nEr Fe Ge\n4 3 4\ndirect\n0.349390 0.668520 0.698780 Er\n0.650610 0.331480 0.301220 Er\n0.349390 0.030260 0.698780 Er\n0.650610 0.969740 0.301220 Er\n0.900319 0.400319 0.800637 Fe\n0.099681 0.599681 0.199363 Fe\n0.000000 0.000000 0.000000 Fe\n0.275894 0.275894 0.551787 Ge\n0.724106 0.724106 0.448213 Ge\n0.500000 0.638820 0.000000 Ge\n0.500000 0.361180 0.000000 Ge\n",
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"density": 8.50513308945748,
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"formula_full": "Er4 Fe3 Ge4",
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{
"id": "mp-1217128",
"created_at": "2022-09-04T14:41:19.857024Z",
"structure_string": "Ti4 W1 C5\n1.0\n12.613499 -1.533108 0.000000\n12.613499 1.533108 0.000000\n12.427157 0.000000 2.648875\nTi W C\n4 1 5\ndirect\n0.099337 0.099337 0.099337 Ti\n0.699744 0.699744 0.699744 Ti\n0.300256 0.300256 0.300256 Ti\n0.900663 0.900663 0.900663 Ti\n0.500000 0.500000 0.500000 W\n0.599963 0.599963 0.599963 C\n0.400037 0.400037 0.400037 C\n0.000000 0.000000 0.000000 C\n0.200141 0.200141 0.200141 C\n0.799859 0.799859 0.799859 C\n",
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{
"id": "mp-1234264",
"created_at": "2022-09-04T14:41:22.961371Z",
"structure_string": "Ca1 Mn8 O13 F3\n1.0\n5.067325 0.432162 -5.269087\n0.154973 5.702841 -0.365139\n4.792873 -0.179926 4.982591\nCa Mn O F\n1 8 13 3\ndirect\n0.680284 0.032093 0.796149 Ca\n0.365190 0.335132 0.107496 Mn\n0.117740 0.703135 0.373037 Mn\n0.875227 0.174063 0.167584 Mn\n0.329960 0.141523 0.602354 Mn\n0.164921 0.869960 0.890973 Mn\n0.579796 0.848306 0.332647 Mn\n0.588394 0.583134 0.881372 Mn\n0.933587 0.438205 0.697265 Mn\n0.169682 0.124421 0.083269 O\n0.182234 0.620479 0.090940 O\n0.552374 0.570863 0.154480 O\n0.104995 0.660264 0.655883 O\n0.313578 0.883628 0.408988 O\n0.092937 0.137013 0.701115 O\n0.598259 0.085438 0.136489 O\n0.408244 0.848000 0.824642 O\n0.574754 0.108040 0.510188 O\n0.905549 0.919849 0.342660 O\n0.417974 0.328011 0.838122 O\n0.708968 0.639158 0.649116 O\n0.808824 0.356874 0.924472 O\n0.301784 0.399540 0.384712 F\n0.942842 0.434669 0.367186 F\n0.911906 0.865342 0.958861 F\n",
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"formula_full": "Ca1 Mn8 O13 F3",
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{
"id": "mp-762355",
"created_at": "2022-09-04T14:41:22.953745Z",
"structure_string": "Li4 Ti4 P8 O28\n1.0\n8.010567 0.000000 0.000000\n0.000000 7.293859 0.000000\n0.000000 3.400765 9.067386\nLi Ti P O\n4 4 8 28\ndirect\n0.978054 0.703245 0.785021 Li\n0.521946 0.703245 0.285021 Li\n0.478054 0.296755 0.714979 Li\n0.021946 0.296755 0.214979 Li\n0.506414 0.738790 0.747591 Ti\n0.993586 0.738790 0.247591 Ti\n0.006414 0.261210 0.752409 Ti\n0.493586 0.261210 0.252409 Ti\n0.758630 0.918437 0.955950 P\n0.741370 0.918437 0.455950 P\n0.211880 0.669526 0.548446 P\n0.711880 0.330474 0.951554 P\n0.288120 0.669526 0.048446 P\n0.788120 0.330474 0.451554 P\n0.258630 0.081563 0.544050 P\n0.241370 0.081563 0.044050 P\n0.919671 0.967661 0.863343 O\n0.632904 0.808147 0.898674 O\n0.580329 0.967661 0.363343 O\n0.164784 0.877159 0.564998 O\n0.299977 0.688580 0.886360 O\n0.714393 0.813447 0.622049 O\n0.867096 0.808147 0.398674 O\n0.391059 0.614719 0.605766 O\n0.335216 0.877159 0.064998 O\n0.579254 0.456173 0.846129 O\n0.200023 0.688580 0.386360 O\n0.785607 0.813447 0.122049 O\n0.079254 0.543827 0.653871 O\n0.891059 0.385281 0.894234 O\n0.108941 0.614719 0.105766 O\n0.920746 0.456173 0.346129 O\n0.214393 0.186553 0.877951 O\n0.799977 0.311420 0.613640 O\n0.420746 0.543827 0.153871 O\n0.664784 0.122841 0.935002 O\n0.608941 0.385281 0.394234 O\n0.132904 0.191853 0.601326 O\n0.285607 0.186553 0.377951 O\n0.700023 0.311420 0.113640 O\n0.835216 0.122841 0.435002 O\n0.419671 0.032339 0.636657 O\n0.367096 0.191853 0.101326 O\n0.080329 0.032339 0.136657 O\n",
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{
"id": "mp-1041392",
"created_at": "2022-09-04T14:41:23.011598Z",
"structure_string": "V8 Zn4 Cu8 O32\n1.0\n8.423668 0.000000 0.000000\n0.000000 6.512150 0.000000\n0.000000 0.104928 11.830681\nV Zn Cu O\n8 4 8 32\ndirect\n0.540833 0.898067 0.845006 V\n0.959167 0.898067 0.345006 V\n0.912036 0.392074 0.134157 V\n0.040833 0.101933 0.654994 V\n0.087964 0.607926 0.865843 V\n0.412036 0.607926 0.365843 V\n0.587964 0.392074 0.634157 V\n0.459167 0.101933 0.154994 V\n0.833948 0.891305 0.052105 Zn\n0.166052 0.108695 0.947895 Zn\n0.333948 0.108695 0.447895 Zn\n0.666052 0.891305 0.552105 Zn\n0.815911 0.235922 0.872547 Cu\n0.941997 0.620338 0.629905 Cu\n0.058003 0.379662 0.370095 Cu\n0.184089 0.764078 0.127453 Cu\n0.684089 0.235922 0.372547 Cu\n0.558003 0.620338 0.129905 Cu\n0.315911 0.764078 0.627453 Cu\n0.441997 0.379662 0.870095 Cu\n0.766386 0.963853 0.396085 O\n0.986742 0.336798 0.599106 O\n0.419282 0.807943 0.469812 O\n0.919282 0.192057 0.030188 O\n0.733614 0.963853 0.896085 O\n0.233614 0.036147 0.603915 O\n0.897041 0.913592 0.616847 O\n0.096703 0.495023 0.138979 O\n0.403297 0.495023 0.638979 O\n0.131843 0.684665 0.723681 O\n0.631843 0.315335 0.776319 O\n0.903297 0.504977 0.861021 O\n0.102959 0.086408 0.383153 O\n0.461389 0.119719 0.300023 O\n0.719672 0.581641 0.587406 O\n0.780328 0.581641 0.087406 O\n0.961389 0.880281 0.199977 O\n0.596703 0.504977 0.361021 O\n0.538611 0.880281 0.699977 O\n0.580718 0.192057 0.530188 O\n0.513258 0.336798 0.099106 O\n0.868157 0.315335 0.276319 O\n0.266386 0.036147 0.103915 O\n0.602959 0.913592 0.116847 O\n0.080718 0.807943 0.969812 O\n0.219672 0.418359 0.912594 O\n0.013258 0.663202 0.400894 O\n0.486742 0.663202 0.900894 O\n0.397041 0.086408 0.883153 O\n0.280328 0.418359 0.412594 O\n0.368157 0.684665 0.223681 O\n0.038611 0.119719 0.800023 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"V",
"Zn",
"Cu",
"O"
],
"chemical_system": "Cu-O-V-Zn",
"density": 4.322910364521975,
"density_atomic": 0.08012498516052394,
"volume": 648.9860796332405,
"volume_molar": 7.515933697753737,
"formula_full": "V8 Zn4 Cu8 O32",
"formula_reduced": "V2Zn(CuO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -362.45717815,
"energy_per_atom": -6.970330349038462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.87317815,
"band_gap": 0.1763999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9983447,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.636000Z",
"spacegroup": 14
},
{
"id": "mp-770686",
"created_at": "2022-09-04T14:41:23.761505Z",
"structure_string": "Li12 Mn4 Al8 O24\n1.0\n5.600107 0.000000 0.000000\n0.000000 9.788297 0.000000\n0.000000 6.493407 9.251723\nLi Mn Al O\n12 4 8 24\ndirect\n0.244441 0.426126 0.963676 Li\n0.002497 0.245091 0.235606 Li\n0.744441 0.573874 0.536324 Li\n0.753329 0.078566 0.134190 Li\n0.497503 0.245091 0.735606 Li\n0.253329 0.921434 0.365810 Li\n0.746671 0.078566 0.634190 Li\n0.502497 0.754909 0.264394 Li\n0.246671 0.921434 0.865810 Li\n0.255559 0.426126 0.463676 Li\n0.997503 0.754909 0.764394 Li\n0.755559 0.573874 0.036324 Li\n0.502582 0.248142 0.243441 Mn\n0.997418 0.248142 0.743441 Mn\n0.002582 0.751858 0.256559 Mn\n0.497418 0.751858 0.756559 Mn\n0.236336 0.623847 0.605266 Al\n0.736336 0.376153 0.894734 Al\n0.741591 0.872942 0.478242 Al\n0.241591 0.127058 0.021758 Al\n0.758409 0.872942 0.978242 Al\n0.258409 0.127058 0.521758 Al\n0.263664 0.623847 0.105266 Al\n0.763664 0.376153 0.394734 Al\n0.722028 0.572528 0.867424 O\n0.243364 0.611493 0.767935 O\n0.493452 0.742069 0.498501 O\n0.993452 0.257931 0.001499 O\n0.743364 0.388507 0.732065 O\n0.747118 0.892808 0.624421 O\n0.493920 0.246832 0.012994 O\n0.222028 0.427472 0.632576 O\n0.724393 0.067298 0.308384 O\n0.224393 0.932702 0.191616 O\n0.993920 0.753168 0.487006 O\n0.247118 0.107192 0.875579 O\n0.752882 0.892808 0.124421 O\n0.006080 0.246832 0.512994 O\n0.775607 0.067298 0.808384 O\n0.275607 0.932702 0.691616 O\n0.777972 0.572528 0.367424 O\n0.506080 0.753168 0.987006 O\n0.252882 0.107192 0.375579 O\n0.256636 0.611493 0.267935 O\n0.006548 0.742069 0.998501 O\n0.506548 0.257931 0.501499 O\n0.756636 0.388507 0.232065 O\n0.277972 0.427472 0.132576 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Li-Mn-O",
"density": 2.9563377589620146,
"density_atomic": 0.09464880880764524,
"volume": 507.13791969162963,
"volume_molar": 6.3626165356595195,
"formula_full": "Li12 Mn4 Al8 O24",
"formula_reduced": "Li3MnAl2O6",
"formula_anonymous": "AB2C3D6",
"energy": -337.9967446,
"energy_per_atom": -7.041598845833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.8367446,
"band_gap": 1.9171,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0065351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.446000Z",
"spacegroup": 14
}
]
}