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{
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{
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{
"id": "mp-770785",
"created_at": "2022-09-04T14:45:06.513171Z",
"structure_string": "Na12 Mn4 B8 As2 O32\n1.0\n0.000000 7.012122 7.012122\n7.012122 0.000000 7.012122\n7.012122 7.012122 0.000000\nNa Mn B As O\n12 4 8 2 32\ndirect\n0.282983 0.717017 0.282983 Na\n0.532983 0.967017 0.532983 Na\n0.282983 0.717017 0.717017 Na\n0.282983 0.282983 0.717017 Na\n0.532983 0.967017 0.967017 Na\n0.532983 0.532983 0.967017 Na\n0.717017 0.282983 0.282983 Na\n0.717017 0.717017 0.282983 Na\n0.967017 0.967017 0.532983 Na\n0.967017 0.532983 0.532983 Na\n0.717017 0.282983 0.717017 Na\n0.967017 0.532983 0.967017 Na\n0.625000 0.125000 0.125000 Mn\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.334846 0.334846 0.334846 B\n0.334846 0.995462 0.334846 B\n0.995462 0.334846 0.334846 B\n0.915154 0.915154 0.254538 B\n0.254538 0.915154 0.915154 B\n0.334846 0.334846 0.995462 B\n0.915154 0.254538 0.915154 B\n0.915154 0.915154 0.915154 B\n0.500000 0.500000 0.500000 As\n0.750000 0.750000 0.750000 As\n0.489987 0.304418 0.217248 O\n0.570773 0.570773 0.287680 O\n0.489987 0.988347 0.304418 O\n0.304418 0.988347 0.217248 O\n0.570773 0.570773 0.570773 O\n0.570773 0.287680 0.570773 O\n0.217248 0.489987 0.304418 O\n0.304418 0.217248 0.489987 O\n0.287680 0.570773 0.570773 O\n0.988347 0.489987 0.217248 O\n0.032752 0.945582 0.261653 O\n0.217248 0.988347 0.489987 O\n0.988347 0.217248 0.304418 O\n0.945582 0.760013 0.261653 O\n0.489987 0.217248 0.988347 O\n0.261653 0.945582 0.760013 O\n0.760013 0.032752 0.261653 O\n0.988347 0.304418 0.489987 O\n0.304418 0.489987 0.988347 O\n0.261653 0.032752 0.945582 O\n0.032752 0.261653 0.760013 O\n0.217248 0.304418 0.988347 O\n0.261653 0.760013 0.032752 O\n0.962320 0.679227 0.679227 O\n0.945582 0.032752 0.760013 O\n0.032752 0.760013 0.945582 O\n0.679227 0.962320 0.679227 O\n0.679227 0.679227 0.679227 O\n0.945582 0.261653 0.032752 O\n0.760013 0.261653 0.945582 O\n0.679227 0.679227 0.962320 O\n0.760013 0.945582 0.032752 O\n",
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"volume": 689.5700431636112,
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"formula_full": "Na12 Mn4 B8 As2 O32",
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"spacegroup": 203
},
{
"id": "mp-769971",
"created_at": "2022-09-04T14:45:06.521260Z",
"structure_string": "Ba2 Ga8 O14\n1.0\n4.753244 6.920672 0.000000\n-4.753244 6.920672 0.000000\n0.000000 1.479812 5.669719\nBa Ga O\n2 8 14\ndirect\n0.310018 0.689982 0.250000 Ba\n0.689982 0.310018 0.750000 Ba\n0.815384 0.944329 0.268364 Ga\n0.944329 0.815384 0.768364 Ga\n0.760324 0.587006 0.198970 Ga\n0.587006 0.760324 0.698970 Ga\n0.412994 0.239676 0.301030 Ga\n0.239676 0.412994 0.801030 Ga\n0.055671 0.184616 0.231636 Ga\n0.184616 0.055671 0.731636 Ga\n0.871575 0.756041 0.097395 O\n0.756041 0.871575 0.597395 O\n0.583766 0.660639 0.446911 O\n0.882309 0.370325 0.333072 O\n0.660639 0.583766 0.946911 O\n0.370325 0.882309 0.833072 O\n0.023425 0.976575 0.250000 O\n0.976575 0.023425 0.750000 O\n0.629675 0.117691 0.166928 O\n0.339361 0.416234 0.053089 O\n0.117691 0.629675 0.666928 O\n0.416234 0.339361 0.553089 O\n0.243959 0.128425 0.402605 O\n0.128425 0.243959 0.902605 O\n",
"nsites": 24,
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"formula_full": "Ba2 Ga8 O14",
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},
{
"id": "mp-1105912",
"created_at": "2022-09-04T14:45:06.536280Z",
"structure_string": "Ce4 Al2 Ge12\n1.0\n4.317583 4.218412 0.000000\n-4.317583 4.218412 0.000000\n0.000000 2.147494 10.456909\nCe Al Ge\n4 2 12\ndirect\n0.836213 0.333612 0.663567 Ce\n0.333612 0.836213 0.663567 Ce\n0.163787 0.666388 0.336433 Ce\n0.666388 0.163787 0.336433 Ce\n0.800378 0.800378 0.801365 Al\n0.199622 0.199622 0.198635 Al\n0.147169 0.147169 0.437781 Ge\n0.852831 0.852831 0.562219 Ge\n0.361442 0.361442 0.584458 Ge\n0.638558 0.638558 0.415542 Ge\n0.065009 0.494222 0.883928 Ge\n0.494222 0.065009 0.883928 Ge\n0.934991 0.505778 0.116072 Ge\n0.505778 0.934991 0.116072 Ge\n0.067257 0.067257 0.883941 Ge\n0.932743 0.932743 0.116059 Ge\n0.491827 0.491827 0.883629 Ge\n0.508173 0.508173 0.116371 Ge\n",
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{
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"created_at": "2022-09-04T14:45:06.544171Z",
"structure_string": "Mg6 Fe4 O14\n1.0\n5.429767 0.000517 -0.000082\n0.000487 4.940938 -1.333620\n-0.000155 -0.186596 9.139656\nMg Fe O\n6 4 14\ndirect\n0.682138 0.764674 0.999690 Mg\n0.182147 0.235342 0.000353 Mg\n0.830132 0.566232 0.615816 Mg\n0.330179 0.433796 0.384173 Mg\n0.830047 0.950303 0.384187 Mg\n0.330091 0.049670 0.615798 Mg\n0.752333 0.354969 0.209077 Fe\n0.252355 0.645051 0.790912 Fe\n0.252370 0.853775 0.208887 Fe\n0.752438 0.146239 0.791113 Fe\n0.701040 0.923254 0.588299 O\n0.200997 0.076921 0.411753 O\n0.201064 0.665346 0.588131 O\n0.701078 0.334713 0.411808 O\n0.058001 0.316479 0.731606 O\n0.558071 0.683441 0.268382 O\n0.558450 0.416009 0.732180 O\n0.058364 0.583932 0.267841 O\n0.922649 0.860039 0.843710 O\n0.422703 0.139996 0.156299 O\n0.809020 0.380135 0.999926 O\n0.309067 0.619748 0.000087 O\n0.922665 0.015615 0.156201 O\n0.422607 0.984322 0.843773 O\n",
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{
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"structure_string": "U3 Ni3 P6\n1.0\n3.791138 0.000000 0.000000\n0.000000 3.796044 0.000000\n0.000000 0.000000 13.325638\nU Ni P\n3 3 6\ndirect\n0.500000 0.000000 0.354505 U\n0.500000 0.000000 0.655812 U\n0.000000 0.500000 0.987148 U\n0.000000 0.000000 0.173987 Ni\n0.500000 0.500000 0.171164 Ni\n0.000000 0.000000 0.823331 Ni\n0.500000 0.000000 0.080704 P\n0.500000 0.000000 0.909933 P\n0.000000 0.500000 0.274775 P\n0.000000 0.500000 0.732124 P\n0.500000 0.500000 0.504718 P\n0.000000 0.000000 0.504498 P\n",
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{
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"structure_string": "Li4 Nb2 Co3 Sb3 O16\n1.0\n6.207075 0.000000 0.000000\n3.053474 5.416086 0.000000\n0.126247 0.070178 9.906827\nLi Nb Co Sb O\n4 2 3 3 16\ndirect\n0.676048 0.667331 0.896560 Li\n0.980107 0.994902 0.984873 Li\n0.980723 0.003309 0.501208 Li\n0.339452 0.322803 0.407144 Li\n0.677825 0.671998 0.498167 Nb\n0.336404 0.360131 0.977791 Nb\n0.837386 0.829460 0.211110 Co\n0.172388 0.658092 0.710646 Co\n0.662580 0.171510 0.715198 Co\n0.336095 0.837973 0.217282 Sb\n0.827251 0.344791 0.215408 Sb\n0.176593 0.166891 0.714755 Sb\n0.343440 0.837195 0.590820 O\n0.540059 0.493959 0.353982 O\n0.689399 0.652038 0.101353 O\n0.968774 0.025111 0.316553 O\n0.999396 0.998545 0.798727 O\n0.853116 0.336744 0.594606 O\n0.526546 0.950419 0.351164 O\n0.962335 0.505334 0.341963 O\n0.141786 0.187522 0.096114 O\n0.840034 0.818634 0.588948 O\n0.041243 0.468784 0.840012 O\n0.464288 0.037313 0.851829 O\n0.342802 0.325683 0.608495 O\n0.136660 0.660828 0.078498 O\n0.486245 0.478207 0.847861 O\n0.660723 0.194791 0.096772 O\n",
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{
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{
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.530000Z",
"spacegroup": 225
},
{
"id": "mp-1247605",
"created_at": "2022-09-04T14:45:06.826401Z",
"structure_string": "Ca32 Ti12 Mn20 O96\n1.0\n10.865151 0.000000 -0.001553\n0.000000 15.229453 0.000000\n-0.001535 0.000000 10.708203\nCa Ti Mn O\n32 12 20 96\ndirect\n0.019421 0.125000 0.496228 Ca\n0.019435 0.125000 0.995943 Ca\n0.022571 0.625000 0.497430 Ca\n0.019420 0.625000 0.994784 Ca\n0.524285 0.125000 0.495572 Ca\n0.524311 0.125000 0.995243 Ca\n0.523554 0.625000 0.495704 Ca\n0.523986 0.625000 0.995146 Ca\n0.480454 0.374706 0.004256 Ca\n0.479380 0.376113 0.505613 Ca\n0.480454 0.875294 0.004256 Ca\n0.479380 0.873887 0.505613 Ca\n0.976026 0.375777 0.002798 Ca\n0.976251 0.375817 0.505128 Ca\n0.976026 0.874223 0.002798 Ca\n0.976251 0.874183 0.505128 Ca\n0.230340 0.375304 0.246906 Ca\n0.229217 0.376531 0.744642 Ca\n0.230340 0.874696 0.246906 Ca\n0.229217 0.873469 0.744643 Ca\n0.725912 0.374830 0.245844 Ca\n0.726417 0.375170 0.744987 Ca\n0.725912 0.875170 0.245844 Ca\n0.726417 0.874830 0.744988 Ca\n0.274215 0.125000 0.253982 Ca\n0.274395 0.125000 0.753788 Ca\n0.274161 0.625000 0.255544 Ca\n0.272884 0.625000 0.751847 Ca\n0.769257 0.125000 0.255179 Ca\n0.769210 0.125000 0.754772 Ca\n0.769063 0.625000 0.254604 Ca\n0.772952 0.625000 0.755124 Ca\n0.998665 0.999905 0.250073 Ti\n0.998436 0.999246 0.749773 Ti\n0.998884 0.499766 0.250407 Ti\n0.251226 0.999832 0.000057 Ti\n0.251063 0.999308 0.500768 Ti\n0.250744 0.499978 0.999217 Ti\n0.251226 0.250168 0.000057 Ti\n0.251063 0.250692 0.500768 Ti\n0.250744 0.750022 0.999217 Ti\n0.998665 0.250095 0.250073 Ti\n0.998436 0.250754 0.749773 Ti\n0.998884 0.750234 0.250407 Ti\n0.000790 0.501361 0.749645 Mn\n0.501517 0.000255 0.251713 Mn\n0.501688 0.000074 0.751608 Mn\n0.500366 0.499519 0.251483 Mn\n0.501552 0.500723 0.750009 Mn\n0.251805 0.501287 0.498889 Mn\n0.748353 0.999842 0.001730 Mn\n0.748312 0.999650 0.501614 Mn\n0.748522 0.499313 0.000202 Mn\n0.750097 0.500546 0.501880 Mn\n0.251805 0.748713 0.498889 Mn\n0.748353 0.250158 0.001730 Mn\n0.748312 0.250350 0.501614 Mn\n0.748522 0.750687 0.000202 Mn\n0.750097 0.749454 0.501880 Mn\n0.000790 0.748639 0.749645 Mn\n0.501517 0.249745 0.251713 Mn\n0.501688 0.249926 0.751608 Mn\n0.500366 0.750481 0.251483 Mn\n0.501552 0.749277 0.750009 Mn\n0.105064 0.270283 0.103893 O\n0.104981 0.269615 0.603688 O\n0.105612 0.770235 0.104917 O\n0.104235 0.770246 0.602553 O\n0.602890 0.270430 0.102455 O\n0.602732 0.270504 0.602349 O\n0.602891 0.770297 0.102634 O\n0.603890 0.770300 0.602940 O\n0.397207 0.230867 0.393977 O\n0.397621 0.230224 0.893945 O\n0.397075 0.728881 0.397264 O\n0.396661 0.730250 0.893136 O\n0.892715 0.230788 0.397511 O\n0.893039 0.231292 0.897539 O\n0.892525 0.730504 0.397341 O\n0.896298 0.729672 0.897472 O\n0.145210 0.230234 0.354053 O\n0.144225 0.230350 0.853703 O\n0.146719 0.730028 0.355563 O\n0.143532 0.729733 0.852666 O\n0.647035 0.229624 0.352405 O\n0.647132 0.229580 0.852582 O\n0.646285 0.729668 0.352804 O\n0.646730 0.729455 0.852669 O\n0.357233 0.269163 0.147641 O\n0.356963 0.268824 0.647664 O\n0.356722 0.769489 0.147265 O\n0.354266 0.770151 0.646899 O\n0.852301 0.269775 0.143862 O\n0.852427 0.269441 0.643880 O\n0.852887 0.769710 0.143960 O\n0.853856 0.770784 0.647342 O\n0.356722 0.480510 0.147265 O\n0.354266 0.479848 0.646899 O\n0.357233 0.980836 0.147641 O\n0.356963 0.981175 0.647664 O\n0.852888 0.480289 0.143960 O\n0.853857 0.479215 0.647341 O\n0.852301 0.980224 0.143862 O\n0.852427 0.980558 0.643880 O\n0.145210 0.019765 0.354053 O\n0.144225 0.019649 0.853703 O\n0.146719 0.519971 0.355563 O\n0.143532 0.520266 0.852666 O\n0.647034 0.020375 0.352405 O\n0.647131 0.020419 0.852582 O\n0.646284 0.520331 0.352804 O\n0.646729 0.520544 0.852669 O\n0.397207 0.019132 0.393977 O\n0.397621 0.019775 0.893945 O\n0.397075 0.521118 0.397264 O\n0.396661 0.519749 0.893136 O\n0.892714 0.019211 0.397512 O\n0.893038 0.018707 0.897539 O\n0.892525 0.519495 0.397341 O\n0.896298 0.520327 0.897472 O\n0.105612 0.479764 0.104918 O\n0.104235 0.479753 0.602553 O\n0.105064 0.979716 0.103893 O\n0.104981 0.980384 0.603688 O\n0.602891 0.479702 0.102633 O\n0.603890 0.479699 0.602939 O\n0.602890 0.979569 0.102456 O\n0.602732 0.979495 0.602349 O\n0.008691 0.375038 0.287335 O\n0.008999 0.377386 0.786302 O\n0.008692 0.874962 0.287335 O\n0.009000 0.872614 0.786302 O\n0.510647 0.374942 0.290675 O\n0.510284 0.375258 0.790214 O\n0.510647 0.875058 0.290675 O\n0.510284 0.874742 0.790214 O\n0.490097 0.125000 0.210402 O\n0.490288 0.125000 0.710324 O\n0.489751 0.625000 0.210802 O\n0.490207 0.625000 0.709859 O\n0.990856 0.125000 0.212504 O\n0.990587 0.125000 0.712765 O\n0.992209 0.625000 0.213258 O\n0.988796 0.625000 0.709564 O\n0.240796 0.125000 0.037040 O\n0.241097 0.125000 0.536934 O\n0.240898 0.625000 0.036727 O\n0.240270 0.625000 0.539761 O\n0.739412 0.125000 0.040831 O\n0.739198 0.125000 0.540726 O\n0.740341 0.625000 0.039697 O\n0.738918 0.625000 0.540538 O\n0.258942 0.377457 0.462997 O\n0.259353 0.374995 0.962585 O\n0.258943 0.872543 0.462998 O\n0.259354 0.875005 0.962586 O\n0.760137 0.375231 0.460649 O\n0.759538 0.374993 0.960122 O\n0.760137 0.874769 0.460649 O\n0.759538 0.875007 0.960123 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.209338306283954,
"density_atomic": 0.09029907978084213,
"volume": 1771.8895960880614,
"volume_molar": 6.669105349263657,
"formula_full": "Ca32 Ti12 Mn20 O96",
"formula_reduced": "Ca8Ti3Mn5O24",
"formula_anonymous": "A3B5C8D24",
"energy": -1279.7097789099998,
"energy_per_atom": -7.998186118187499,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1180.39777891,
"band_gap": 0.5830000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 59.999949,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.608000Z",
"spacegroup": 6
},
{
"id": "mp-1224816",
"created_at": "2022-09-04T14:45:06.836346Z",
"structure_string": "Gd1 Mg3 Ni8\n1.0\n8.078098 -2.443449 0.000000\n8.078098 2.443449 0.000000\n7.339007 0.000000 4.167143\nGd Mg Ni\n1 3 8\ndirect\n0.000428 0.000428 0.000428 Gd\n0.499651 0.499651 0.499651 Mg\n0.128507 0.128507 0.128507 Mg\n0.620653 0.620653 0.620653 Mg\n0.563753 0.065203 0.563753 Ni\n0.062828 0.557784 0.062828 Ni\n0.065203 0.563753 0.563753 Ni\n0.557784 0.062828 0.062828 Ni\n0.812626 0.812626 0.812626 Ni\n0.311984 0.311984 0.311984 Ni\n0.563753 0.563753 0.065203 Ni\n0.062828 0.062828 0.557784 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Gd",
"Mg",
"Ni"
],
"chemical_system": "Gd-Mg-Ni",
"density": 7.062976279135401,
"density_atomic": 0.07294582661647465,
"volume": 164.50564146859398,
"volume_molar": 8.255634406149717,
"formula_full": "Gd1 Mg3 Ni8",
"formula_reduced": "GdMg3Ni8",
"formula_anonymous": "AB3C8",
"energy": -68.53514004,
"energy_per_atom": -5.71126167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.53514004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.7013998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.231000Z",
"spacegroup": 160
}
]
}