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{
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{
"id": "mp-1218924",
"created_at": "2022-09-04T14:42:46.578545Z",
"structure_string": "Sn1 Te2 Pb1\n1.0\n7.606714 -2.294548 0.000000\n7.606714 2.294548 0.000000\n6.914569 0.000000 3.913538\nSn Te Pb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Sn\n0.247552 0.247552 0.247552 Te\n0.752448 0.752448 0.752448 Te\n0.000000 0.000000 0.000000 Pb\n",
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{
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"structure_string": "Y6 Nb2 O14\n1.0\n3.745615 -7.273431 0.000000\n3.745615 7.273431 0.000000\n0.000000 0.000000 5.379992\nY Nb O\n6 2 14\ndirect\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.000000 Y\n0.619599 0.380401 0.471314 Y\n0.880401 0.119599 0.471314 Y\n0.119599 0.880401 0.528686 Y\n0.380401 0.619599 0.528686 Y\n0.750000 0.750000 0.000000 Nb\n0.250000 0.250000 0.000000 Nb\n0.750000 0.250000 0.242729 O\n0.838664 0.597925 0.763112 O\n0.250000 0.750000 0.757271 O\n0.988189 0.011811 0.212719 O\n0.402075 0.161336 0.763112 O\n0.338664 0.097925 0.236888 O\n0.097925 0.338664 0.763112 O\n0.488189 0.511811 0.787281 O\n0.511811 0.488189 0.212719 O\n0.902075 0.661336 0.236888 O\n0.597925 0.838664 0.236888 O\n0.661336 0.902075 0.763112 O\n0.011811 0.988189 0.787281 O\n0.161336 0.402075 0.236888 O\n",
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"updated_at": "2021-11-28T01:35:53.909000Z",
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},
{
"id": "mp-1225290",
"created_at": "2022-09-04T14:42:46.587476Z",
"structure_string": "Fe1 Mo6 Se8\n1.0\n6.843074 0.000000 0.000000\n-0.463851 6.849772 0.000000\n-0.058470 -0.423365 6.856858\nFe Mo Se\n1 6 8\ndirect\n0.493962 0.873720 0.954369 Fe\n0.444864 0.768825 0.584008 Mo\n0.550455 0.241279 0.417979 Mo\n0.760481 0.585679 0.447393 Mo\n0.235105 0.419304 0.545960 Mo\n0.577899 0.465193 0.771587 Mo\n0.420812 0.545975 0.233898 Mo\n0.866098 0.278991 0.624732 Se\n0.131553 0.730057 0.376661 Se\n0.242880 0.613481 0.885513 Se\n0.736791 0.375459 0.122256 Se\n0.786929 0.794987 0.778987 Se\n0.228872 0.212824 0.220628 Se\n0.640854 0.881844 0.279647 Se\n0.370143 0.130482 0.735683 Se\n",
"nsites": 15,
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"elements": [
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"Mo",
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],
"chemical_system": "Fe-Mo-Se",
"density": 6.526144312929293,
"density_atomic": 0.04667010210793768,
"volume": 321.4049106922522,
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"formula_full": "Fe1 Mo6 Se8",
"formula_reduced": "Fe(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -112.29222681,
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{
"id": "mp-754680",
"created_at": "2022-09-04T14:42:46.598288Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.282936 0.000000 0.000000\n0.138790 6.246968 0.000000\n0.269349 1.710288 7.771016\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.566205 0.870150 0.802727 Li\n0.932776 0.630434 0.697295 Li\n0.065332 0.368481 0.301552 Li\n0.432061 0.130354 0.197797 Li\n0.428407 0.410308 0.823773 Mn\n0.069137 0.091698 0.676868 Mn\n0.573186 0.590864 0.177233 Mn\n0.931951 0.907493 0.326699 Fe\n0.430599 0.765272 0.495933 B\n0.926388 0.261562 0.000049 B\n0.072926 0.737643 0.002382 B\n0.571677 0.235532 0.500994 B\n0.330967 0.703624 0.973977 O\n0.921176 0.834070 0.867306 O\n0.035273 0.340220 0.834899 O\n0.169241 0.794825 0.519763 O\n0.576885 0.666244 0.632195 O\n0.543886 0.845072 0.332979 O\n0.463351 0.158331 0.666282 O\n0.419592 0.335538 0.367672 O\n0.829963 0.202924 0.472782 O\n0.964929 0.662252 0.167599 O\n0.075803 0.160302 0.133919 O\n0.668288 0.296805 0.027323 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.1316035501918305,
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"formula_full": "Li4 Mn3 Fe1 B4 O12",
"formula_reduced": "Li4Mn3Fe(BO3)4",
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"energy": -188.76223316,
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"updated_at": "2021-11-28T01:35:50.295000Z",
"spacegroup": 1
},
{
"id": "mp-1277413",
"created_at": "2022-09-04T14:42:46.602297Z",
"structure_string": "Co4 Pt4 O8\n1.0\n1.495074 -2.499028 0.009371\n4.370871 2.529350 24.091068\n-2.846212 -0.011626 0.656399\nCo Pt O\n4 4 8\ndirect\n0.372955 0.875203 0.746801 Co\n0.628536 0.124868 0.253555 Co\n0.876183 0.375030 0.753055 Co\n0.120780 0.624908 0.244931 Co\n0.012225 0.000031 0.011626 Pt\n0.252820 0.249940 0.503891 Pt\n0.499331 0.500033 0.999383 Pt\n0.736627 0.749989 0.486220 Pt\n0.768085 0.669040 0.540998 O\n0.036220 0.919334 0.058231 O\n0.277334 0.168992 0.550958 O\n0.524097 0.419212 0.048717 O\n0.981063 0.080807 0.957807 O\n0.228455 0.330838 0.457174 O\n0.473925 0.580828 0.949681 O\n0.711366 0.830948 0.436970 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Co-O-Pt",
"density": 10.46748546193382,
"density_atomic": 0.08815824566287378,
"volume": 181.49181485740596,
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"formula_full": "Co4 Pt4 O8",
"formula_reduced": "CoPtO2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:57.898000Z",
"spacegroup": 166
},
{
"id": "mp-761239",
"created_at": "2022-09-04T14:42:46.613620Z",
"structure_string": "Li4 Mn3 V2 Fe3 O16\n1.0\n5.891678 0.000000 0.000000\n-2.886246 5.151602 0.000000\n-0.003081 -0.165775 9.513412\nLi Mn V Fe O\n4 3 2 3 16\ndirect\n0.334740 0.679385 0.102593 Li\n0.003636 0.996661 0.005792 Li\n0.001124 0.991927 0.506005 Li\n0.662479 0.337744 0.602165 Li\n0.172176 0.828362 0.786293 Mn\n0.826477 0.656227 0.284283 Mn\n0.337159 0.173362 0.287171 Mn\n0.328797 0.662472 0.511143 V\n0.672328 0.335316 0.011869 V\n0.661915 0.829438 0.785895 Fe\n0.170735 0.338878 0.786582 Fe\n0.827995 0.165488 0.287214 Fe\n0.666844 0.825990 0.401966 O\n0.472691 0.522690 0.649151 O\n0.332730 0.674033 0.895246 O\n0.004203 0.992661 0.693934 O\n0.000287 0.986215 0.194649 O\n0.166053 0.323265 0.405237 O\n0.467309 0.960202 0.658540 O\n0.036903 0.527890 0.660847 O\n0.833547 0.172558 0.907480 O\n0.151986 0.797862 0.408251 O\n0.961305 0.485493 0.160491 O\n0.516478 0.052665 0.154525 O\n0.664765 0.344530 0.391679 O\n0.842458 0.663724 0.900314 O\n0.546489 0.511903 0.149874 O\n0.336689 0.163358 0.902967 O\n",
"nsites": 28,
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],
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"density": 4.129027596730973,
"density_atomic": 0.09697067524321756,
"volume": 288.7470869906973,
"volume_molar": 6.210270006778372,
"formula_full": "Li4 Mn3 V2 Fe3 O16",
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"spacegroup": 1
},
{
"id": "mp-753386",
"created_at": "2022-09-04T14:42:46.614420Z",
"structure_string": "Na4 Ni8 O12\n1.0\n5.338066 -0.014719 -0.010966\n1.790735 -4.223514 -2.586345\n-0.002635 4.702018 -7.681080\nNa Ni O\n4 8 12\ndirect\n0.500002 0.500005 0.330379 Na\n0.499994 0.000009 0.830128 Na\n0.499998 0.500002 0.669620 Na\n0.500001 0.999997 0.169871 Na\n0.499999 0.999994 0.500000 Ni\n0.999983 0.999992 0.000001 Ni\n0.000009 0.500011 0.499999 Ni\n0.500003 0.500007 0.999997 Ni\n0.999970 0.499964 0.835318 Ni\n0.999994 0.000023 0.336412 Ni\n0.000022 0.500043 0.164682 Ni\n0.999994 0.999976 0.663588 Ni\n0.243232 0.287354 0.000008 O\n0.234026 0.783060 0.500007 O\n0.756765 0.712658 0.999991 O\n0.765972 0.216940 0.499992 O\n0.209825 0.765910 0.151336 O\n0.208834 0.260318 0.651071 O\n0.209821 0.765885 0.848685 O\n0.208846 0.260324 0.348940 O\n0.790176 0.234088 0.848668 O\n0.791190 0.739662 0.348938 O\n0.790173 0.234119 0.151316 O\n0.791171 0.739659 0.651054 O\n",
"nsites": 24,
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],
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"volume": 237.79466281894145,
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"formula_full": "Na4 Ni8 O12",
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"updated_at": "2021-11-28T01:35:51.947000Z",
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},
{
"id": "mp-759821",
"created_at": "2022-09-04T14:42:46.616692Z",
"structure_string": "Sb12 O8 F20\n1.0\n5.696880 0.000000 0.000000\n0.000000 6.604177 0.000000\n0.000000 0.000000 18.523916\nSb O F\n12 8 20\ndirect\n0.119448 0.538406 0.600876 Sb\n0.119448 0.538406 0.899124 Sb\n0.285435 0.953018 0.750000 Sb\n0.214565 0.453018 0.250000 Sb\n0.380552 0.038406 0.100876 Sb\n0.380552 0.038406 0.399124 Sb\n0.619448 0.961594 0.899124 Sb\n0.619448 0.961594 0.600876 Sb\n0.785435 0.546982 0.750000 Sb\n0.714565 0.046982 0.250000 Sb\n0.880552 0.461594 0.399124 Sb\n0.880552 0.461594 0.100876 Sb\n0.043946 0.282479 0.173962 O\n0.043946 0.282479 0.326038 O\n0.456054 0.782479 0.826038 O\n0.456054 0.782479 0.673962 O\n0.543946 0.217521 0.173962 O\n0.543946 0.217521 0.326038 O\n0.956054 0.717521 0.673962 O\n0.956054 0.717521 0.826038 O\n0.099458 0.390160 0.750000 F\n0.088607 0.323222 0.027811 F\n0.088607 0.323222 0.472189 F\n0.150535 0.651645 0.380480 F\n0.150535 0.651645 0.119520 F\n0.349465 0.151645 0.880480 F\n0.349465 0.151645 0.619520 F\n0.411393 0.823222 0.527811 F\n0.411393 0.823222 0.972189 F\n0.400542 0.890160 0.250000 F\n0.599458 0.109840 0.750000 F\n0.588607 0.176778 0.027811 F\n0.588607 0.176778 0.472189 F\n0.650535 0.848355 0.380480 F\n0.650535 0.848355 0.119520 F\n0.849465 0.348355 0.619520 F\n0.849465 0.348355 0.880480 F\n0.911393 0.676778 0.972189 F\n0.911393 0.676778 0.527811 F\n0.900542 0.609840 0.250000 F\n",
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],
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"volume": 696.9290680972613,
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"formula_full": "Sb12 O8 F20",
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"spacegroup": 62
},
{
"id": "mp-1232077",
"created_at": "2022-09-04T14:42:46.622115Z",
"structure_string": "Er8 Mg4 Se16\n1.0\n14.058491 0.000000 0.000000\n0.000000 8.172073 0.000000\n0.000000 0.000000 6.807383\nEr Mg Se\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Er\n0.500000 0.000000 0.000000 Er\n0.500000 0.500000 0.000000 Er\n0.000000 0.500000 0.500000 Er\n0.235780 0.750000 0.005173 Er\n0.764220 0.250000 0.994827 Er\n0.264220 0.250000 0.505173 Er\n0.735780 0.750000 0.494827 Er\n0.092012 0.250000 0.917086 Mg\n0.907988 0.750000 0.082914 Mg\n0.407988 0.750000 0.417086 Mg\n0.592012 0.250000 0.582914 Mg\n0.169446 0.003605 0.738207 Se\n0.830554 0.996395 0.261793 Se\n0.330554 0.996395 0.238207 Se\n0.669446 0.003605 0.761793 Se\n0.669446 0.496395 0.761793 Se\n0.330554 0.503605 0.238207 Se\n0.830554 0.503605 0.261793 Se\n0.169446 0.496395 0.738207 Se\n0.074308 0.750000 0.252089 Se\n0.925692 0.250000 0.747911 Se\n0.425692 0.250000 0.752089 Se\n0.574308 0.750000 0.247911 Se\n0.091629 0.250000 0.288674 Se\n0.908371 0.750000 0.711326 Se\n0.408371 0.750000 0.788674 Se\n0.591629 0.250000 0.211326 Se\n",
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},
{
"id": "mp-756514",
"created_at": "2022-09-04T14:42:46.623433Z",
"structure_string": "Li16 Y12 Cr4 O32\n1.0\n5.878361 -0.134549 0.000015\n2.760151 5.191789 0.000018\n0.000109 0.000079 24.741032\nLi Y Cr O\n16 12 4 32\ndirect\n0.000036 0.999962 0.125000 Li\n0.000036 0.999962 0.375000 Li\n0.000037 0.999961 0.624999 Li\n0.000036 0.999962 0.874999 Li\n0.500027 0.499973 0.000000 Li\n0.500027 0.499974 0.250006 Li\n0.500027 0.499975 0.499996 Li\n0.500027 0.499974 0.750002 Li\n0.499999 0.999968 0.186738 Li\n0.499998 0.999968 0.436725 Li\n0.499999 0.999969 0.686725 Li\n0.499998 0.999969 0.936725 Li\n0.000037 0.500006 0.063277 Li\n0.000037 0.500006 0.313277 Li\n0.000036 0.500007 0.563263 Li\n0.000036 0.500006 0.813277 Li\n0.500008 0.499995 0.125001 Y\n0.500004 0.499997 0.375000 Y\n0.500007 0.499997 0.624998 Y\n0.500008 0.499994 0.875000 Y\n0.000001 0.499994 0.189559 Y\n0.000000 0.499993 0.439552 Y\n0.999997 0.499995 0.689557 Y\n0.999999 0.499990 0.939552 Y\n0.500004 0.000003 0.060442 Y\n0.500002 0.000003 0.310447 Y\n0.500005 0.000003 0.560441 Y\n0.500003 0.000003 0.810448 Y\n0.000017 0.999985 0.750000 Cr\n0.000009 0.999976 0.999996 Cr\n0.000010 0.999987 0.250006 Cr\n0.000005 0.999992 0.500000 Cr\n0.725064 0.725204 0.125020 O\n0.725015 0.725184 0.375020 O\n0.725030 0.725237 0.625019 O\n0.725043 0.725220 0.875020 O\n0.274765 0.274977 0.124980 O\n0.274811 0.274997 0.374980 O\n0.274796 0.274943 0.624980 O\n0.274781 0.274960 0.874980 O\n0.206721 0.206603 0.249999 O\n0.206674 0.206654 0.499984 O\n0.206708 0.206645 0.749998 O\n0.206713 0.206638 0.999984 O\n0.793349 0.793296 0.999999 O\n0.793341 0.793330 0.250015 O\n0.793388 0.793280 0.500000 O\n0.793352 0.793293 0.750014 O\n0.772244 0.256727 0.190856 O\n0.772186 0.256841 0.440842 O\n0.772195 0.256757 0.690844 O\n0.772198 0.256771 0.940839 O\n0.227752 0.743267 0.190854 O\n0.227807 0.743151 0.440841 O\n0.227796 0.743237 0.690843 O\n0.227796 0.743219 0.940837 O\n0.256758 0.772204 0.059157 O\n0.256840 0.772190 0.309161 O\n0.256731 0.772248 0.559147 O\n0.256775 0.772204 0.809163 O\n0.743244 0.227799 0.059154 O\n0.743162 0.227812 0.309158 O\n0.743271 0.227758 0.559144 O\n0.743226 0.227801 0.809161 O\n",
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"elements": [
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],
"chemical_system": "Cr-Li-O-Y",
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"density_atomic": 0.0837405911747966,
"volume": 764.2649651996018,
"volume_molar": 7.191423747450787,
"formula_full": "Li16 Y12 Cr4 O32",
"formula_reduced": "Li4Y3CrO8",
"formula_anonymous": "AB3C4D8",
"energy": -496.61470255,
"energy_per_atom": -7.75960472734375,
"energy_above_hull": null,
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"energy_uncorrected": -466.63470255,
"band_gap": 2.9675,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0003054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.094000Z",
"spacegroup": 21
},
{
"id": "mp-26220",
"created_at": "2022-09-04T14:42:46.625727Z",
"structure_string": "Mn2 P2 O8\n1.0\n4.728528 0.023620 -0.000050\n1.722622 4.403641 0.000063\n-0.000070 0.000120 6.571449\nMn P O\n2 2 8\ndirect\n0.000515 0.999534 0.000147 Mn\n0.999685 0.000514 0.499884 Mn\n0.654599 0.654562 0.749999 P\n0.345409 0.345374 0.249994 P\n0.779611 0.297992 0.750005 O\n0.237440 0.237501 0.445616 O\n0.762534 0.762597 0.945596 O\n0.298003 0.779625 0.750003 O\n0.220221 0.701979 0.249991 O\n0.762514 0.762568 0.554387 O\n0.237469 0.237535 0.054362 O\n0.702001 0.220219 0.250015 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"P",
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],
"chemical_system": "Mn-O-P",
"density": 3.645511078365308,
"density_atomic": 0.08786819174186458,
"volume": 136.56819108390312,
"volume_molar": 6.853607250382012,
"formula_full": "Mn2 P2 O8",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
"energy": -97.90379568,
"energy_per_atom": -8.15864964,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -89.07179568,
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"updated_at": "2021-11-28T01:35:53.397000Z",
"spacegroup": 63
},
{
"id": "mp-866376",
"created_at": "2022-09-04T14:42:43.537825Z",
"structure_string": "Ti1 Mn2 Ge1\n1.0\n0.000000 2.935991 2.935991\n2.935991 0.000000 2.935991\n2.935991 2.935991 0.000000\nTi Mn Ge\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.250000 Mn\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ge-Mn-Ti",
"density": 7.55797656308807,
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"volume": 50.61673822824289,
"volume_molar": 7.620528060563792,
"formula_full": "Ti1 Mn2 Ge1",
"formula_reduced": "TiMn2Ge",
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"energy_uncorrected": -32.20298668,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:06.802000Z",
"spacegroup": 225
}
]
}