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{
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{
"id": "mp-1075723",
"created_at": "2022-09-04T14:42:16.294336Z",
"structure_string": "Mg10 Si18\n1.0\n5.417024 0.000000 0.000000\n2.548738 7.009401 0.000000\n2.391720 1.552889 12.756553\nMg Si\n10 18\ndirect\n0.749353 0.933571 0.287209 Mg\n0.882657 0.831316 0.510786 Mg\n0.938682 0.407147 0.454315 Mg\n0.719025 0.501857 0.689823 Mg\n0.525916 0.267914 0.399257 Mg\n0.254845 0.033920 0.591184 Mg\n0.617360 0.892976 0.941243 Mg\n0.311056 0.904881 0.165052 Mg\n0.293512 0.243595 0.786696 Mg\n0.989639 0.665883 0.101923 Mg\n0.333898 0.672983 0.880947 Si\n0.581521 0.530081 0.059190 Si\n0.895906 0.084247 0.777230 Si\n0.170165 0.610286 0.296883 Si\n0.117041 0.715759 0.721736 Si\n0.849992 0.294829 0.204846 Si\n0.678557 0.189289 0.601622 Si\n0.619565 0.608288 0.298316 Si\n0.648823 0.326345 0.906973 Si\n0.184159 0.048404 0.360242 Si\n0.699179 0.104391 0.091052 Si\n0.066799 0.997006 0.950832 Si\n0.637234 0.875266 0.732562 Si\n0.298328 0.314638 0.207490 Si\n0.252572 0.228859 0.008567 Si\n0.965028 0.525059 0.912480 Si\n0.450410 0.721284 0.473496 Si\n0.268376 0.470085 0.588287 Si\n",
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"volume": 484.3675094157855,
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"formula_full": "Mg10 Si18",
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"spacegroup": 1
},
{
"id": "mp-1096507",
"created_at": "2022-09-04T14:42:16.297035Z",
"structure_string": "Na1 Mg2 Hg1\n1.0\n-6.173545 6.218051 8.787708\n6.173545 -6.218051 8.787708\n6.173545 6.218051 -8.787708\nNa Mg Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.257820 0.257820 Mg\n0.000000 0.742180 0.742180 Mg\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"density": 0.334962653317965,
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"volume": 1349.349669108438,
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"formula_full": "Na1 Mg2 Hg1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:40.295000Z",
"spacegroup": 71
},
{
"id": "mp-690979",
"created_at": "2022-09-04T14:42:20.435510Z",
"structure_string": "Li18 Nd12 Sb6 Te2 O48\n1.0\n10.518891 0.066611 -3.764862\n-5.181158 9.093778 -3.706165\n-0.067610 -0.045395 11.101499\nLi Nd Sb Te O\n18 12 6 2 48\ndirect\n0.160322 0.871119 0.881974 Li\n0.129256 0.870834 0.248323 Li\n0.293125 0.643329 0.393089 Li\n0.274802 0.136270 0.880301 Li\n0.380777 0.632206 0.757814 Li\n0.374380 0.249574 0.626038 Li\n0.622043 0.749127 0.371984 Li\n0.605053 0.388216 0.255689 Li\n0.746390 0.851632 0.147274 Li\n0.736198 0.368868 0.611325 Li\n0.990434 0.605679 0.787334 Li\n0.835965 0.129395 0.702648 Li\n0.741900 0.309129 0.208569 Li\n0.041373 0.092878 0.797297 Li\n0.788606 0.029658 0.105205 Li\n0.878960 0.251494 0.127666 Li\n0.075584 0.460941 0.261108 Li\n0.892048 0.182593 0.929476 Li\n0.255060 0.881586 0.622005 Nd\n0.139060 0.375513 0.751575 Nd\n0.133372 0.242532 0.377113 Nd\n0.383827 0.756023 0.124318 Nd\n0.266011 0.376208 0.129314 Nd\n0.614318 0.862773 0.735498 Nd\n0.382142 0.124659 0.261187 Nd\n0.609033 0.241980 0.867570 Nd\n0.735282 0.618886 0.867675 Nd\n0.852765 0.736753 0.607003 Nd\n0.871336 0.634192 0.249871 Nd\n0.746009 0.116765 0.384569 Nd\n0.003926 0.999048 0.497971 Sb\n0.995264 0.991175 0.997224 Sb\n0.492311 0.494624 0.499616 Sb\n0.496531 0.999803 0.500498 Sb\n0.500349 0.495991 0.000246 Sb\n0.502092 0.002256 0.004177 Sb\n0.006296 0.503817 0.505433 Te\n0.001822 0.497113 0.997721 Te\n0.092811 0.974650 0.677850 O\n0.012843 0.317657 0.894923 O\n0.126213 0.588681 0.932397 O\n0.065468 0.687225 0.672677 O\n0.079326 0.877876 0.405690 O\n0.099016 0.616027 0.427235 O\n0.171084 0.478785 0.596818 O\n0.432139 0.835956 0.807511 O\n0.385158 0.579723 0.908594 O\n0.299951 0.324227 0.917397 O\n0.328673 0.913256 0.298156 O\n0.007749 0.187222 0.113052 O\n0.173321 0.197799 0.578766 O\n0.178489 0.553623 0.173710 O\n0.412718 0.832690 0.533097 O\n0.335681 0.914945 0.032248 O\n0.289179 0.465936 0.376593 O\n0.124953 0.025149 0.194105 O\n0.524162 0.616884 0.698789 O\n0.411558 0.078698 0.879165 O\n0.528896 0.404375 0.828380 O\n0.379847 0.297879 0.475408 O\n0.585672 0.911991 0.387831 O\n0.176293 0.109099 0.996473 O\n0.801076 0.877664 0.978331 O\n0.412589 0.088714 0.616325 O\n0.607486 0.691587 0.519007 O\n0.471480 0.589544 0.171505 O\n0.608245 0.929529 0.127005 O\n0.460021 0.372889 0.298304 O\n0.873658 0.986369 0.805569 O\n0.695362 0.523835 0.612660 O\n0.687965 0.112502 0.004731 O\n0.591722 0.171083 0.476728 O\n0.825015 0.439693 0.824695 O\n0.828037 0.801444 0.417627 O\n0.967939 0.795356 0.865891 O\n0.668220 0.086645 0.709892 O\n0.621162 0.414704 0.098071 O\n0.700253 0.661488 0.078952 O\n0.585071 0.179385 0.206710 O\n0.829583 0.512776 0.394034 O\n0.909012 0.387636 0.577251 O\n0.932680 0.120673 0.602415 O\n0.931481 0.319558 0.323997 O\n0.884345 0.387967 0.064078 O\n0.978892 0.661942 0.097562 O\n0.906378 0.030420 0.325801 O\n",
"nsites": 86,
"nelements": 5,
"elements": [
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"Nd",
"Sb",
"Te",
"O"
],
"chemical_system": "Li-Nd-O-Sb-Te",
"density": 5.650255451404435,
"density_atomic": 0.08107026325512226,
"volume": 1060.8081995412326,
"volume_molar": 7.428298019766826,
"formula_full": "Li18 Nd12 Sb6 Te2 O48",
"formula_reduced": "Li9Nd6Sb3TeO24",
"formula_anonymous": "AB3C6D9E24",
"energy": -594.57646763,
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"updated_at": "2021-11-28T01:35:41.047000Z",
"spacegroup": 1
},
{
"id": "mp-757804",
"created_at": "2022-09-04T14:42:20.451634Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n0.000006 -0.000092 5.053912\n10.221782 0.000048 0.000013\n0.000032 6.836583 -0.000121\nLi Co P O\n4 4 4 16\ndirect\n0.244499 0.149534 0.501753 Li\n0.744501 0.350468 0.001755 Li\n0.244456 0.649469 0.998282 Li\n0.744456 0.850530 0.498282 Li\n0.246050 0.660431 0.495365 Co\n0.746052 0.839569 0.995365 Co\n0.246072 0.160471 0.004631 Co\n0.746065 0.339531 0.504631 Co\n0.750170 0.097041 0.756586 P\n0.250164 0.402961 0.256583 P\n0.750118 0.596921 0.743412 P\n0.250119 0.903076 0.243409 P\n0.190573 0.052322 0.243167 O\n0.690573 0.447676 0.743163 O\n0.190696 0.552279 0.256851 O\n0.690705 0.947724 0.756849 O\n0.053841 0.123108 0.756969 O\n0.553838 0.376897 0.256962 O\n0.053846 0.622970 0.743002 O\n0.553846 0.877022 0.242999 O\n0.629746 0.157159 0.567494 O\n0.129750 0.342842 0.067489 O\n0.629790 0.657136 0.932516 O\n0.129793 0.842866 0.432518 O\n0.630939 0.164278 0.940990 O\n0.130935 0.335721 0.440989 O\n0.630901 0.664235 0.558997 O\n0.130907 0.835765 0.058991 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.0249958073707726,
"density_atomic": 0.07928018421848244,
"volume": 353.1777868078214,
"volume_molar": 7.596022662364185,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -204.15974089,
"energy_per_atom": -7.2914193175,
"energy_above_hull": null,
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"energy_uncorrected": -186.61574089,
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"updated_at": "2021-11-28T01:35:38.092000Z",
"spacegroup": 33
},
{
"id": "mp-867156",
"created_at": "2022-09-04T14:42:17.038855Z",
"structure_string": "Sc1 Ga1 Ru2\n1.0\n0.000000 3.123551 3.123551\n3.123551 0.000000 3.123551\n3.123551 3.123551 0.000000\nSc Ga Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
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"elements": [
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"Ga",
"Ru"
],
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"density": 8.631462659305052,
"density_atomic": 0.06562724780392161,
"volume": 60.9502932676841,
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"formula_full": "Sc1 Ga1 Ru2",
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"spacegroup": 225
},
{
"id": "mp-864781",
"created_at": "2022-09-04T14:42:20.453282Z",
"structure_string": "Li1 Yb2 Hg1\n1.0\n0.000000 3.790490 3.790490\n3.790490 0.000000 3.790490\n3.790490 3.790490 0.000000\nLi Yb Hg\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Yb\n0.250000 0.250000 0.250000 Yb\n0.000000 0.000000 0.000000 Hg\n",
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"formula_full": "Li1 Yb2 Hg1",
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{
"id": "mp-1238961",
"created_at": "2022-09-04T14:42:17.055870Z",
"structure_string": "Ta2 O5\n1.0\n3.867548 0.000000 0.000000\n0.000000 3.862778 0.000000\n0.000000 1.237180 6.559993\nTa O\n2 5\ndirect\n0.000000 0.326997 0.788592 Ta\n0.000000 0.673003 0.211408 Ta\n0.500000 0.274698 0.782625 O\n0.500000 0.725302 0.217375 O\n0.000000 0.783614 0.875714 O\n0.000000 0.216386 0.124286 O\n0.000000 0.500000 0.500000 O\n",
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"spacegroup": 10
},
{
"id": "mp-1094197",
"created_at": "2022-09-04T14:42:20.455036Z",
"structure_string": "Mg4 Sn2\n1.0\n1.654254 -2.865253 0.000000\n1.654254 2.865253 0.000000\n0.000000 0.000000 15.260434\nMg Sn\n4 2\ndirect\n0.666667 0.333333 0.000000 Mg\n0.000000 0.000000 0.833948 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.166052 Mg\n0.666667 0.333333 0.666710 Sn\n0.666667 0.333333 0.333290 Sn\n",
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],
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"volume": 144.66452652592932,
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"formula_full": "Mg4 Sn2",
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"spacegroup": 187
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{
"id": "mp-767365",
"created_at": "2022-09-04T14:42:16.293827Z",
"structure_string": "Sn4 P16 O44\n1.0\n-9.903251 0.000000 0.000000\n-0.348971 -9.952599 0.000000\n3.850399 4.007101 10.011901\nSn P O\n4 16 44\ndirect\n0.757794 0.778672 0.020100 Sn\n0.270535 0.731502 0.498880 Sn\n0.729465 0.268498 0.501120 Sn\n0.242206 0.221328 0.979900 Sn\n0.921965 0.573836 0.225322 P\n0.761927 0.907727 0.562986 P\n0.916934 0.249728 0.072380 P\n0.401890 0.770902 0.093236 P\n0.741503 0.587034 0.390115 P\n0.612517 0.921216 0.761885 P\n0.929349 0.124539 0.286611 P\n0.433061 0.574098 0.251640 P\n0.566939 0.425902 0.748360 P\n0.070651 0.875461 0.713389 P\n0.387483 0.078784 0.238115 P\n0.258497 0.412966 0.609885 P\n0.598110 0.229098 0.906764 P\n0.083066 0.750272 0.927620 P\n0.238073 0.092273 0.437014 P\n0.078035 0.426164 0.774678 P\n0.026116 0.813604 0.036876 O\n0.811534 0.004001 0.211732 O\n0.921485 0.948260 0.664661 O\n0.793273 0.606241 0.129535 O\n0.969900 0.415828 0.151844 O\n0.521813 0.772471 0.044710 O\n0.762267 0.760903 0.444357 O\n0.404479 0.906519 0.220410 O\n0.867046 0.537649 0.333117 O\n0.669979 0.866692 0.635253 O\n0.966524 0.180466 0.181290 O\n0.744849 0.240637 0.027235 O\n0.731212 0.923576 0.885116 O\n0.600776 0.543386 0.259775 O\n0.383258 0.637452 0.130120 O\n0.289931 0.978247 0.490102 O\n0.740550 0.528516 0.490950 O\n0.921352 0.252085 0.402161 O\n0.440353 0.693087 0.379517 O\n0.469782 0.839877 0.715041 O\n0.942757 0.326612 0.703169 O\n0.655806 0.565737 0.801166 O\n0.344194 0.434263 0.198834 O\n0.057243 0.673388 0.296831 O\n0.530218 0.160123 0.284959 O\n0.559647 0.306913 0.620483 O\n0.078648 0.747915 0.597839 O\n0.259450 0.471484 0.509050 O\n0.710069 0.021753 0.509898 O\n0.616742 0.362548 0.869880 O\n0.399224 0.456614 0.740225 O\n0.268788 0.076424 0.114884 O\n0.255151 0.759363 0.972765 O\n0.033476 0.819534 0.818710 O\n0.330021 0.133308 0.364747 O\n0.132954 0.462351 0.666883 O\n0.595521 0.093481 0.779590 O\n0.237733 0.239097 0.555643 O\n0.478187 0.227529 0.955290 O\n0.030100 0.584172 0.848156 O\n0.206727 0.393759 0.870465 O\n0.078515 0.051740 0.335339 O\n0.188466 0.995999 0.788268 O\n0.973884 0.186396 0.963124 O\n",
"nsites": 64,
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"volume": 986.8038592799682,
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},
{
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"structure_string": "Li4 Ti2 V3 Sn3 O16\n1.0\n3.053083 5.364086 0.000000\n-3.053083 5.364086 0.000000\n0.000000 0.100979 9.681425\nLi Ti V Sn O\n4 2 3 3 16\ndirect\n0.672766 0.672766 0.892643 Li\n0.990711 0.990711 0.988720 Li\n0.994698 0.994698 0.501131 Li\n0.333114 0.333114 0.397146 Li\n0.678154 0.678154 0.501651 Ti\n0.344259 0.344259 0.977638 Ti\n0.828673 0.828673 0.213965 V\n0.651665 0.182756 0.713157 V\n0.182756 0.651665 0.713157 V\n0.829488 0.337996 0.214570 Sn\n0.337996 0.829488 0.214570 Sn\n0.170124 0.170124 0.713855 Sn\n0.831432 0.345797 0.591179 O\n0.515778 0.515778 0.343943 O\n0.666427 0.666427 0.097671 O\n0.996346 0.996346 0.316041 O\n0.998230 0.998230 0.803698 O\n0.345797 0.831432 0.591179 O\n0.955818 0.524948 0.342722 O\n0.524948 0.955818 0.342722 O\n0.160400 0.160400 0.093972 O\n0.828661 0.828661 0.594688 O\n0.477719 0.046052 0.850530 O\n0.046052 0.477719 0.850530 O\n0.331202 0.331202 0.599873 O\n0.665556 0.160236 0.097225 O\n0.481229 0.481229 0.852473 O\n0.160236 0.665556 0.097225 O\n",
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],
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"volume_molar": 6.820190339807926,
"formula_full": "Li4 Ti2 V3 Sn3 O16",
"formula_reduced": "Li4Ti2V3Sn3O16",
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},
{
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"structure_string": "Li3 Ti3 Si6 O18\n1.0\n7.051857 0.000000 0.000000\n1.664493 7.192076 0.000000\n3.468607 0.341112 6.595856\nLi Ti Si O\n3 3 6 18\ndirect\n0.578291 0.793132 0.744024 Li\n0.500000 0.500000 0.500000 Li\n0.421709 0.206868 0.255976 Li\n0.051946 0.772452 0.740319 Ti\n0.000000 0.500000 0.500000 Ti\n0.948054 0.227548 0.259681 Ti\n0.756521 0.838526 0.283430 Si\n0.323131 0.831311 0.244660 Si\n0.794638 0.395047 0.976029 Si\n0.205362 0.604953 0.023971 Si\n0.676869 0.168689 0.755340 Si\n0.243479 0.161474 0.716570 Si\n0.798677 0.955663 0.759628 O\n0.248969 0.949375 0.684151 O\n0.556199 0.839238 0.230991 O\n0.976713 0.761922 0.070301 O\n0.749261 0.692025 0.472273 O\n0.851013 0.567381 0.806593 O\n0.188029 0.701994 0.445614 O\n0.287941 0.573140 0.787705 O\n0.373126 0.717986 0.044999 O\n0.626874 0.282014 0.955001 O\n0.712059 0.426860 0.212295 O\n0.811971 0.298006 0.554386 O\n0.148987 0.432619 0.193407 O\n0.250739 0.307975 0.527727 O\n0.023287 0.238078 0.929699 O\n0.443801 0.160762 0.769009 O\n0.751031 0.050625 0.315849 O\n0.201323 0.044337 0.240372 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Si",
"O"
],
"chemical_system": "Li-O-Si-Ti",
"density": 3.0821952882109813,
"density_atomic": 0.08967932363860501,
"volume": 334.52527051715686,
"volume_molar": 6.715194222771322,
"formula_full": "Li3 Ti3 Si6 O18",
"formula_reduced": "LiTi(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -243.89652738,
"energy_per_atom": -8.129884246,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -231.53052738,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.777000Z",
"spacegroup": 2
},
{
"id": "mp-1187054",
"created_at": "2022-09-04T14:42:16.319775Z",
"structure_string": "Th3 Mg1\n1.0\n-2.462724 2.462725 5.059955\n2.462724 -2.462725 5.059955\n2.462725 2.462725 -5.059955\nTh Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 Th\n0.750000 0.250000 0.500000 Th\n0.250000 0.750000 0.500000 Th\n0.000000 0.000000 0.000000 Mg\n",
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"elements": [
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],
"chemical_system": "Mg-Th",
"density": 9.745316948460605,
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"volume": 122.75477534949803,
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"formula_full": "Th3 Mg1",
"formula_reduced": "Th3Mg",
"formula_anonymous": "AB3",
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"energy_above_hull": null,
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"energy_uncorrected": -23.60686085,
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"total_magnetization": 4.5e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.481000Z",
"spacegroup": 139
}
]
}