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{
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{
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{
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"structure_string": "Li2 Mn2 V2 F12\n1.0\n4.825961 0.000000 0.000000\n0.000000 4.825961 0.000000\n0.000000 0.000000 9.554414\nLi Mn V F\n2 2 2 12\ndirect\n0.500000 0.500000 0.833741 Li\n0.000000 0.000000 0.333741 Li\n0.500000 0.500000 0.500700 Mn\n0.000000 0.000000 0.000700 Mn\n0.500000 0.500000 0.165978 V\n0.000000 0.000000 0.665978 V\n0.189558 0.810442 0.507670 F\n0.810442 0.189558 0.507670 F\n0.689558 0.689558 0.007670 F\n0.310442 0.310442 0.007670 F\n0.193650 0.806350 0.821783 F\n0.806350 0.193650 0.821783 F\n0.693650 0.693650 0.321783 F\n0.306350 0.306350 0.321783 F\n0.789245 0.210755 0.168388 F\n0.210755 0.789245 0.168388 F\n0.289245 0.289245 0.668388 F\n0.710755 0.710755 0.668388 F\n",
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{
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{
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{
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"structure_string": "Ba2 Nd4 Mn2 S10\n1.0\n-3.961949 3.961949 6.878393\n3.961949 -3.961949 6.878393\n3.961949 3.961949 -6.878393\nBa Nd Mn S\n2 4 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.338114 0.161886 0.500000 Nd\n0.161886 0.661886 0.823772 Nd\n0.838114 0.338114 0.176228 Nd\n0.661886 0.838114 0.500000 Nd\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.483054 0.983054 0.199808 S\n0.216754 0.716754 0.199808 S\n0.516946 0.016946 0.800192 S\n0.016946 0.216754 0.500000 S\n0.716754 0.516946 0.500000 S\n0.983054 0.783246 0.500000 S\n0.283246 0.483054 0.500000 S\n0.783246 0.283246 0.800192 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
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{
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"structure_string": "Li4 Ti6 V6 O24\n1.0\n3.614002 2.606324 5.132237\n-7.030447 5.705982 0.084207\n-3.633220 -7.256438 2.481294\nLi Ti V O\n4 6 6 24\ndirect\n0.250003 0.750003 0.500010 Li\n0.750000 0.250003 0.499995 Li\n0.000001 0.999996 0.999989 Li\n0.500014 0.500003 0.000008 Li\n0.500026 0.500015 0.500016 Ti\n0.999997 0.999991 0.499993 Ti\n0.327436 0.007673 0.837672 Ti\n0.827475 0.507708 0.837706 Ti\n0.172488 0.492258 0.162316 Ti\n0.672505 0.992288 0.162321 Ti\n0.250000 0.750043 0.000016 V\n0.911433 0.747197 0.666295 V\n0.588669 0.752811 0.333731 V\n0.749992 0.250004 0.999965 V\n0.411334 0.247222 0.666300 V\n0.088630 0.252780 0.333706 V\n0.433856 0.233642 0.906674 O\n0.933822 0.733650 0.906663 O\n0.066182 0.266338 0.093313 O\n0.566146 0.766358 0.093355 O\n0.022358 0.989452 0.743570 O\n0.522354 0.489464 0.743569 O\n0.477630 0.510565 0.256424 O\n0.977647 0.010536 0.256420 O\n0.307011 0.002879 0.600231 O\n0.807009 0.502863 0.600234 O\n0.192986 0.497131 0.399758 O\n0.692986 0.997138 0.399760 O\n0.656821 0.017924 0.935615 O\n0.156794 0.517945 0.935638 O\n0.843211 0.482038 0.064356 O\n0.343202 0.982058 0.064377 O\n0.912350 0.771874 0.438086 O\n0.412348 0.271873 0.438093 O\n0.587656 0.728132 0.561901 O\n0.087641 0.228133 0.561897 O\n0.237158 0.767864 0.774953 O\n0.737120 0.267842 0.774901 O\n0.262819 0.732166 0.225109 O\n0.762889 0.232141 0.225064 O\n",
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{
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{
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"structure_string": "Li1 Co1 C4 O4\n1.0\n5.627172 0.000000 0.000000\n0.000000 5.627172 0.000000\n0.000000 0.000000 5.627172\nLi Co C O\n1 1 4 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Co\n0.322377 0.677623 0.677623 C\n0.677623 0.677623 0.322377 C\n0.322377 0.322377 0.322377 C\n0.677623 0.322377 0.677623 C\n0.201446 0.798554 0.798554 O\n0.201446 0.201446 0.201446 O\n0.798554 0.798554 0.201446 O\n0.798554 0.201446 0.798554 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-Co-Li-O",
"density": 1.6580212937527963,
"density_atomic": 0.056121520651564276,
"volume": 178.18476555697657,
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"formula_full": "Li1 Co1 C4 O4",
"formula_reduced": "LiCo(CO)4",
"formula_anonymous": "ABC4D4",
"energy": -75.31259046,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:28.343000Z",
"spacegroup": 215
},
{
"id": "mp-759537",
"created_at": "2022-09-04T14:43:34.040367Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.285398 0.000000 0.000000\n-0.041582 9.063722 0.000000\n-2.363454 -4.526446 10.126039\nLi Fe B O\n4 8 8 24\ndirect\n0.389830 0.043420 0.091829 Li\n0.067201 0.400161 0.830559 Li\n0.888692 0.550186 0.100637 Li\n0.335050 0.685500 0.359175 Li\n0.591807 0.608204 0.869033 Fe\n0.895072 0.908372 0.126095 Fe\n0.157279 0.472318 0.617084 Fe\n0.351672 0.025581 0.371421 Fe\n0.651870 0.981734 0.627643 Fe\n0.846259 0.513024 0.371420 Fe\n0.098524 0.082040 0.865125 Fe\n0.402523 0.395580 0.115059 Fe\n0.350314 0.354861 0.365935 B\n0.110286 0.760696 0.882426 B\n0.854106 0.849926 0.370025 B\n0.594701 0.276710 0.868150 B\n0.145615 0.133943 0.619487 B\n0.398263 0.733526 0.128940 B\n0.650101 0.647938 0.620106 B\n0.899807 0.229830 0.122472 B\n0.876018 0.768978 0.921376 O\n0.548417 0.558778 0.678750 O\n0.751732 0.105451 0.120331 O\n0.452161 0.214797 0.355777 O\n0.126152 0.394311 0.411337 O\n0.210828 0.609378 0.841197 O\n0.738015 0.418147 0.888203 O\n0.980348 0.957422 0.337213 O\n0.310916 0.888369 0.169127 O\n0.368801 0.091907 0.566784 O\n0.062839 0.281354 0.644917 O\n0.623139 0.707983 0.079923 O\n0.355823 0.285989 0.902740 O\n0.614334 0.880119 0.406630 O\n0.703564 0.131510 0.819179 O\n0.023344 0.019570 0.648356 O\n0.265133 0.610921 0.140652 O\n0.811151 0.386646 0.165585 O\n0.862567 0.597436 0.565499 O\n0.530947 0.777642 0.610236 O\n0.958072 0.707317 0.358446 O\n0.243138 0.895502 0.893331 O\n0.467552 0.467093 0.331147 O\n0.133946 0.209334 0.082158 O\n",
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"elements": [
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],
"chemical_system": "B-Fe-Li-O",
"density": 3.2348633143701413,
"density_atomic": 0.09070449468973128,
"volume": 485.091727267858,
"volume_molar": 6.639296961633117,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.32799647,
"energy_per_atom": -7.8938181015909095,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -312.79199647,
"band_gap": 1.6146,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.874000Z",
"spacegroup": 1
},
{
"id": "mp-1301284",
"created_at": "2022-09-04T14:43:24.490465Z",
"structure_string": "Li6 Co8 Sn2 O16\n1.0\n-1.744695 5.822995 0.001174\n-3.448659 -1.032322 -7.690387\n-5.273376 -1.575570 2.630796\nLi Co Sn O\n6 8 2 16\ndirect\n0.499974 0.499993 0.000017 Li\n0.000049 0.999988 0.499883 Li\n0.252213 0.251294 0.252137 Li\n0.747874 0.748692 0.747924 Li\n0.252133 0.748699 0.747941 Li\n0.747723 0.251320 0.252112 Li\n0.499955 0.500016 0.499999 Co\n0.999990 0.500183 0.000031 Co\n0.499962 0.000040 0.499943 Co\n0.999995 0.000117 0.999906 Co\n0.250360 0.248349 0.749250 Co\n0.749730 0.751661 0.250763 Co\n0.749775 0.248295 0.749192 Co\n0.250236 0.751650 0.250877 Co\n0.000004 0.499935 0.499925 Sn\n0.499927 0.000014 0.999994 Sn\n0.499668 0.755908 0.018071 O\n0.999939 0.254274 0.519091 O\n0.000252 0.745707 0.481118 O\n0.500192 0.243937 0.981828 O\n0.500267 0.254078 0.517148 O\n0.000334 0.767877 0.013669 O\n0.999907 0.232085 0.986495 O\n0.499578 0.745962 0.482710 O\n0.746863 0.994489 0.759718 O\n0.239954 0.496955 0.253891 O\n0.253677 0.994661 0.759599 O\n0.760147 0.497033 0.254122 O\n0.239862 0.502946 0.745960 O\n0.746354 0.005353 0.240307 O\n0.759925 0.503066 0.746172 O\n0.253183 0.005423 0.240209 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-O-Sn",
"density": 5.308356855093257,
"density_atomic": 0.10163370010281302,
"volume": 314.8561940343477,
"volume_molar": 5.9253384988522315,
"formula_full": "Li6 Co8 Sn2 O16",
"formula_reduced": "Li3Co4SnO8",
"formula_anonymous": "AB3C4D8",
"energy": -209.59354692,
"energy_per_atom": -6.54979834125,
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"total_magnetization": 18.005273,
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"updated_at": "2021-11-28T01:36:15.102000Z",
"spacegroup": 10
}
]
}