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{
"id": "mp-777874",
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"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.554580 0.000000 0.000000\n0.009759 8.762270 0.000000\n0.228413 0.103900 12.097649\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.935179 0.514703 0.347370 Li\n0.919772 0.086712 0.690516 Li\n0.819724 0.779982 0.177177 Li\n0.680402 0.279103 0.321160 Li\n0.579673 0.586262 0.809481 Li\n0.565302 0.012265 0.153832 Li\n0.435100 0.985523 0.846164 Li\n0.420390 0.414253 0.190736 Li\n0.319199 0.720835 0.678663 Li\n0.179318 0.218502 0.822102 Li\n0.079235 0.914842 0.308895 Li\n0.065040 0.485543 0.653295 Li\n0.755240 0.463894 0.108786 Mn\n0.247093 0.970506 0.105500 Mn\n0.755841 0.027068 0.894843 V\n0.745040 0.528141 0.605311 V\n0.745019 0.965928 0.390814 V\n0.255128 0.034758 0.609584 V\n0.255039 0.472294 0.394763 V\n0.243619 0.534242 0.891511 V\n0.960575 0.248732 0.490279 P\n0.885103 0.382815 0.848611 P\n0.885949 0.111803 0.145700 P\n0.614094 0.883437 0.651608 P\n0.614252 0.610045 0.352738 P\n0.541656 0.746829 0.009168 P\n0.455586 0.248953 0.989710 P\n0.385590 0.390034 0.646913 P\n0.386365 0.117366 0.350508 P\n0.115113 0.889447 0.851748 P\n0.116176 0.620089 0.152805 P\n0.040280 0.751600 0.509587 P\n0.947650 0.891315 0.897020 O\n0.948673 0.871882 0.445008 O\n0.944499 0.664968 0.600020 O\n0.945300 0.584754 0.192926 O\n0.901122 0.359023 0.581813 O\n0.873265 0.206344 0.830334 O\n0.861647 0.418614 0.971009 O\n0.872353 0.995147 0.245766 O\n0.825783 0.270434 0.187268 O\n0.816217 0.177305 0.433633 O\n0.770202 0.471964 0.775082 O\n0.764167 0.050095 0.062551 O\n0.734181 0.549782 0.438968 O\n0.729173 0.972045 0.723500 O\n0.689356 0.674814 0.063952 O\n0.671277 0.769410 0.313018 O\n0.639641 0.922276 0.529724 O\n0.628742 0.492829 0.254198 O\n0.623500 0.706423 0.669046 O\n0.600468 0.859361 0.917320 O\n0.553214 0.164557 0.900642 O\n0.558700 0.079401 0.312198 O\n0.553548 0.390169 0.603359 O\n0.543931 0.367519 0.056024 O\n0.449826 0.627878 0.945146 O\n0.446702 0.608629 0.396341 O\n0.441184 0.921144 0.688410 O\n0.448373 0.830459 0.101259 O\n0.395429 0.135371 0.082348 O\n0.376787 0.294523 0.332353 O\n0.371082 0.506301 0.745266 O\n0.364096 0.079857 0.472966 O\n0.327628 0.231133 0.687116 O\n0.311994 0.321109 0.932212 O\n0.270056 0.027907 0.281072 O\n0.265538 0.450861 0.561025 O\n0.237411 0.951129 0.933018 O\n0.233058 0.531117 0.224802 O\n0.184752 0.823051 0.565902 O\n0.169472 0.729397 0.812347 O\n0.124747 0.005520 0.751178 O\n0.140260 0.580010 0.031420 O\n0.125046 0.798913 0.166789 O\n0.099989 0.640781 0.418466 O\n0.057819 0.420587 0.811582 O\n0.056223 0.335484 0.399879 O\n0.052012 0.127661 0.554091 O\n0.052812 0.114247 0.100756 O\n",
"nsites": 80,
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"density_atomic": 0.08822134685920145,
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"volume_molar": 6.826171867009864,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
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"updated_at": "2021-11-28T01:38:11.155000Z",
"spacegroup": 1
},
{
"id": "mp-1235624",
"created_at": "2022-09-04T14:47:25.248236Z",
"structure_string": "Li1 Al2 Cu2 O6\n1.0\n3.037194 0.000000 0.000000\n-1.518596 2.630287 0.000000\n0.000000 0.000000 13.313027\nLi Al Cu O\n1 2 2 6\ndirect\n0.666667 0.333333 0.139446 Li\n0.000000 0.000000 0.525542 Al\n0.000000 0.000000 0.962001 Al\n0.666665 0.333332 0.744051 Cu\n0.333334 0.666668 0.305011 Cu\n0.333334 0.666668 0.454997 O\n0.666665 0.333332 0.896566 O\n0.666665 0.333332 0.593365 O\n0.333334 0.666668 0.037734 O\n0.000000 0.000000 0.236856 O\n0.000000 0.000000 0.747289 O\n",
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"elements": [
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],
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"volume": 106.35367088852938,
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"formula_full": "Li1 Al2 Cu2 O6",
"formula_reduced": "LiAl2(CuO3)2",
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},
{
"id": "mp-1174826",
"created_at": "2022-09-04T14:47:24.422418Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n7.383010 2.508022 0.000000\n-7.383010 2.508022 0.000000\n0.000000 1.669660 4.826023\nLi Mn Co O\n6 3 1 10\ndirect\n0.104104 0.895896 0.500000 Li\n0.709774 0.290226 0.500000 Li\n0.303565 0.696435 0.500000 Li\n0.895196 0.104804 0.500000 Li\n0.497653 0.502347 0.500000 Li\n0.804579 0.195421 0.000000 Li\n0.998835 0.001165 0.000000 Mn\n0.206104 0.793896 0.000000 Mn\n0.605035 0.394965 0.000000 Mn\n0.397911 0.602089 0.000000 Co\n0.761221 0.740667 0.774700 O\n0.347163 0.141314 0.779963 O\n0.941566 0.550874 0.781501 O\n0.512246 0.925339 0.763710 O\n0.139756 0.315746 0.763593 O\n0.449126 0.058434 0.218499 O\n0.074661 0.487754 0.236290 O\n0.684254 0.860244 0.236407 O\n0.259333 0.238779 0.225300 O\n0.858686 0.652837 0.220037 O\n",
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"volume": 178.72453730860474,
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"formula_full": "Li6 Mn3 Co1 O10",
"formula_reduced": "Li6Mn3CoO10",
"formula_anonymous": "AB3C6D10",
"energy": -136.0068449,
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"updated_at": "2021-11-28T01:38:01.025000Z",
"spacegroup": 5
},
{
"id": "mp-1247015",
"created_at": "2022-09-04T14:47:24.431522Z",
"structure_string": "Fe4 Ni2 N4\n1.0\n0.000000 -2.746003 0.000000\n-2.800379 0.000000 0.000000\n0.000000 0.000000 -11.826329\nFe Ni N\n4 2 4\ndirect\n0.750000 0.727616 0.069949 Fe\n0.750000 0.727616 0.430051 Fe\n0.250000 0.272384 0.930051 Fe\n0.250000 0.272384 0.569949 Fe\n0.750000 0.795212 0.750000 Ni\n0.250000 0.204788 0.250000 Ni\n0.750000 0.764537 0.595812 N\n0.750000 0.764537 0.904188 N\n0.250000 0.235463 0.404188 N\n0.250000 0.235463 0.095812 N\n",
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],
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"density": 7.2451266217323305,
"density_atomic": 0.10995936515904838,
"volume": 90.94268583249561,
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"formula_full": "Fe4 Ni2 N4",
"formula_reduced": "Fe2NiN2",
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"energy": -78.80268635,
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{
"id": "mp-754138",
"created_at": "2022-09-04T14:47:24.442198Z",
"structure_string": "Cs2 Dy2 O4\n1.0\n1.780858 -3.084536 0.000000\n1.780858 3.084536 0.000000\n0.000000 0.000000 13.749720\nCs Dy O\n2 2 4\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.000000 0.000000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.333333 0.666667 0.417782 O\n0.333333 0.666667 0.082218 O\n0.666667 0.333333 0.582218 O\n0.666667 0.333333 0.917782 O\n",
"nsites": 8,
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],
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"formula_full": "Cs2 Dy2 O4",
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{
"id": "mp-1222387",
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"structure_string": "Lu4 Al4 Fe4\n1.0\n2.650218 -4.606589 0.000000\n2.650218 4.606589 0.000000\n0.000000 0.000000 8.460677\nLu Al Fe\n4 4 4\ndirect\n0.333036 0.666964 0.184293 Lu\n0.662970 0.337030 0.300052 Lu\n0.662970 0.337030 0.699948 Lu\n0.333036 0.666964 0.815707 Lu\n0.834737 0.165263 0.000000 Al\n0.163374 0.327019 0.500000 Al\n0.672981 0.836626 0.500000 Al\n0.164846 0.835154 0.500000 Al\n0.006628 0.993372 0.239041 Fe\n0.006628 0.993372 0.760959 Fe\n0.830389 0.671708 0.000000 Fe\n0.328292 0.169611 0.000000 Fe\n",
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"formula_full": "Lu4 Al4 Fe4",
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{
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"structure_string": "K12 B4 N8\n1.0\n8.817155 0.000000 0.000000\n0.000000 6.500289 0.000000\n0.000000 3.290123 8.463050\nK B N\n12 4 8\ndirect\n0.043187 0.747330 0.991697 K\n0.543187 0.252670 0.508303 K\n0.956813 0.252670 0.008303 K\n0.456813 0.747330 0.491697 K\n0.468855 0.763065 0.882324 K\n0.968855 0.236935 0.617676 K\n0.531145 0.236935 0.117676 K\n0.031145 0.763065 0.382324 K\n0.295099 0.255203 0.813578 K\n0.795099 0.744797 0.686422 K\n0.704901 0.744797 0.186422 K\n0.204901 0.255203 0.313578 K\n0.176740 0.788467 0.678464 B\n0.676740 0.211533 0.821536 B\n0.823260 0.211533 0.321536 B\n0.323260 0.788467 0.178464 B\n0.091933 0.600590 0.724316 N\n0.591933 0.399410 0.775684 N\n0.908067 0.399410 0.275684 N\n0.408067 0.600590 0.224316 N\n0.261682 0.976178 0.633191 N\n0.761682 0.023822 0.866809 N\n0.738318 0.023822 0.366809 N\n0.238318 0.976178 0.133191 N\n",
"nsites": 24,
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{
"id": "mp-757159",
"created_at": "2022-09-04T14:47:24.501224Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n5.373684 0.000000 0.000000\n0.000000 8.852399 0.000000\n0.000000 2.708296 8.513954\nLi Si Bi O\n4 4 4 16\ndirect\n0.330731 0.132336 0.216961 Li\n0.826212 0.643839 0.375391 Li\n0.669269 0.132336 0.716961 Li\n0.173788 0.643839 0.875391 Li\n0.683669 0.751037 0.993767 Si\n0.792343 0.257715 0.346883 Si\n0.316331 0.751037 0.493767 Si\n0.207657 0.257715 0.846883 Si\n0.842182 0.036201 0.072039 Bi\n0.322333 0.503657 0.256293 Bi\n0.157818 0.036201 0.572039 Bi\n0.677667 0.503657 0.756293 Bi\n0.242290 0.111925 0.014938 O\n0.390355 0.698755 0.023720 O\n0.646835 0.226774 0.199331 O\n0.103277 0.254632 0.327034 O\n0.809004 0.761439 0.159520 O\n0.694950 0.430428 0.364442 O\n0.757710 0.111925 0.514938 O\n0.176943 0.617787 0.426517 O\n0.267953 0.934676 0.376963 O\n0.609645 0.698755 0.523720 O\n0.353165 0.226774 0.699331 O\n0.896723 0.254632 0.827034 O\n0.190996 0.761439 0.659520 O\n0.305050 0.430428 0.864442 O\n0.823057 0.617787 0.926517 O\n0.732047 0.934676 0.876963 O\n",
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"formula_full": "Li4 Si4 Bi4 O16",
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{
"id": "mp-1233788",
"created_at": "2022-09-04T14:47:24.576895Z",
"structure_string": "Mg1 Si6 O12\n1.0\n4.538382 0.101505 2.808209\n2.538731 7.064616 2.172652\n1.250615 -0.973092 9.472244\nMg Si O\n1 6 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.478128 0.281723 0.302507 Si\n0.285603 0.041132 0.164417 Si\n0.521872 0.718277 0.697493 Si\n0.714397 0.958868 0.835583 Si\n0.908052 0.282782 0.717976 Si\n0.091948 0.717218 0.282024 Si\n0.623750 0.501918 0.750121 O\n0.756035 0.140190 0.711549 O\n0.376250 0.498082 0.249879 O\n0.243965 0.859810 0.288451 O\n0.272869 0.263987 0.514669 O\n0.966295 0.219702 0.866902 O\n0.092434 0.820972 0.802204 O\n0.576220 0.848602 0.784802 O\n0.907566 0.179028 0.197796 O\n0.423780 0.151398 0.215198 O\n0.033705 0.780298 0.133098 O\n0.727131 0.736013 0.485331 O\n",
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"formula_full": "Mg1 Si6 O12",
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{
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{
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}