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{
"id": "mp-756487",
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"structure_string": "Zr4 Cr4 O16\n1.0\n4.760265 0.000214 -0.000130\n0.000531 11.853724 -0.000422\n-0.000137 -0.000176 4.938795\nZr Cr O\n4 4 16\ndirect\n0.999930 0.171330 0.250018 Zr\n0.999989 0.828665 0.749896 Zr\n0.499984 0.671337 0.250110 Zr\n0.500057 0.328664 0.750081 Zr\n0.000029 0.433499 0.250024 Cr\n0.000018 0.566502 0.749989 Cr\n0.500003 0.066493 0.750037 Cr\n0.499974 0.933520 0.250013 Cr\n0.221444 0.315688 0.410093 O\n0.221460 0.684311 0.910109 O\n0.276187 0.054814 0.431873 O\n0.276156 0.945187 0.931962 O\n0.223866 0.445137 0.931956 O\n0.223840 0.554861 0.431945 O\n0.278547 0.184279 0.910091 O\n0.278506 0.815683 0.410166 O\n0.721489 0.184300 0.589844 O\n0.721433 0.815728 0.089913 O\n0.776176 0.445174 0.568009 O\n0.776232 0.554834 0.068028 O\n0.723850 0.054816 0.068054 O\n0.723840 0.945180 0.568126 O\n0.778498 0.684358 0.589844 O\n0.778496 0.315637 0.089818 O\n",
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"formula_full": "Zr4 Cr4 O16",
"formula_reduced": "ZrCrO4",
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{
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"structure_string": "Co4 O8\n1.0\n4.960415 -2.829980 0.000000\n4.960415 2.829980 0.000000\n3.345874 0.000000 4.628134\nCo O\n4 8\ndirect\n0.504691 0.988280 0.504691 Co\n0.988280 0.504691 0.504691 Co\n0.504691 0.504691 0.988280 Co\n0.122191 0.122191 0.122191 Co\n0.736382 0.736382 0.736382 O\n0.748389 0.748389 0.300495 O\n0.300495 0.748389 0.748389 O\n0.748389 0.300495 0.748389 O\n0.240658 0.730503 0.240658 O\n0.730503 0.240658 0.240658 O\n0.240658 0.240658 0.730503 O\n0.259674 0.259674 0.259674 O\n",
"nsites": 12,
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"elements": [
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"density": 4.648239633078222,
"density_atomic": 0.0923514986104111,
"volume": 129.93833538773998,
"volume_molar": 6.520891215208828,
"formula_full": "Co4 O8",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
"energy": -79.54703445,
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"updated_at": "2021-11-28T01:37:03.429000Z",
"spacegroup": 160
},
{
"id": "mp-756489",
"created_at": "2022-09-04T14:48:09.596487Z",
"structure_string": "Li12 Fe2 S8\n1.0\n4.038562 -6.994995 0.000000\n4.038562 6.994995 0.000000\n0.000000 0.000000 6.286475\nLi Fe S\n12 2 8\ndirect\n0.152363 0.847637 0.526273 Li\n0.079405 0.539702 0.886692 Li\n0.460298 0.920595 0.886692 Li\n0.152363 0.304725 0.526273 Li\n0.460298 0.539702 0.886692 Li\n0.304725 0.152363 0.026273 Li\n0.695275 0.847637 0.526273 Li\n0.539702 0.460298 0.386692 Li\n0.847637 0.695275 0.026273 Li\n0.539702 0.079405 0.386692 Li\n0.920595 0.460298 0.386692 Li\n0.847637 0.152363 0.026273 Li\n0.333333 0.666667 0.253015 Fe\n0.666667 0.333333 0.753015 Fe\n0.178360 0.821640 0.133343 S\n0.333333 0.666667 0.619348 S\n0.178360 0.356720 0.133343 S\n0.643280 0.821640 0.133343 S\n0.356720 0.178360 0.633343 S\n0.821640 0.643280 0.633343 S\n0.666667 0.333333 0.119348 S\n0.821640 0.178360 0.633343 S\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Fe-Li-S",
"density": 2.11085025110299,
"density_atomic": 0.06194001831131707,
"volume": 355.18232961162005,
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"formula_full": "Li12 Fe2 S8",
"formula_reduced": "Li6FeS4",
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"updated_at": "2021-11-28T01:38:28.441000Z",
"spacegroup": 186
},
{
"id": "mp-756490",
"created_at": "2022-09-04T14:40:23.447360Z",
"structure_string": "Li12 Mn2 S8\n1.0\n8.047112 0.000000 0.000000\n0.000000 8.047112 0.000000\n0.000000 0.000000 5.803860\nLi Mn S\n12 2 8\ndirect\n0.274322 0.274322 0.500000 Li\n0.725678 0.274322 0.500000 Li\n0.000000 0.500000 0.462347 Li\n0.000000 0.500000 0.962347 Li\n0.274322 0.725678 0.500000 Li\n0.725678 0.725678 0.500000 Li\n0.774322 0.774322 0.000000 Li\n0.225678 0.774322 0.000000 Li\n0.500000 0.000000 0.037653 Li\n0.500000 0.000000 0.537653 Li\n0.774322 0.225678 0.000000 Li\n0.225678 0.225678 0.000000 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.256917 0.715703 S\n0.756917 0.500000 0.215703 S\n0.243083 0.500000 0.215703 S\n0.000000 0.743083 0.715703 S\n0.500000 0.756917 0.784297 S\n0.743083 0.000000 0.284297 S\n0.256917 0.000000 0.284297 S\n0.500000 0.243083 0.784297 S\n",
"nsites": 22,
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"elements": [
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"Mn",
"S"
],
"chemical_system": "Li-Mn-S",
"density": 1.9868426002092043,
"density_atomic": 0.05853635301577593,
"volume": 375.83482513970176,
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"formula_full": "Li12 Mn2 S8",
"formula_reduced": "Li6MnS4",
"formula_anonymous": "AB4C6",
"energy": -104.67016439,
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"updated_at": "2021-11-28T01:35:02.420000Z",
"spacegroup": 137
},
{
"id": "mp-756491",
"created_at": "2022-09-04T14:48:17.106324Z",
"structure_string": "Li4 Mn1 Cu3 O8\n1.0\n10.195108 -0.029813 -0.029090\n8.505565 5.629499 -0.029585\n13.600551 4.072300 2.461311\nLi Mn Cu O\n4 1 3 8\ndirect\n0.999997 0.999999 0.500003 Li\n0.999999 0.499999 0.500001 Li\n0.499999 0.000000 0.500000 Li\n0.499998 0.499999 0.500002 Li\n0.000018 0.000009 0.999981 Mn\n0.999999 0.500000 0.000002 Cu\n0.499999 0.999998 0.000003 Cu\n0.500000 0.500004 0.999998 Cu\n0.999993 0.000210 0.260615 O\n0.997371 0.529935 0.238427 O\n0.529740 0.997339 0.238537 O\n0.000005 0.999789 0.739386 O\n0.470134 0.470215 0.295056 O\n0.002626 0.470061 0.761579 O\n0.470258 0.002660 0.761465 O\n0.529864 0.529785 0.704943 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Cu-Li-Mn-O",
"density": 4.616881620750041,
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"volume": 144.34696573782114,
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"formula_full": "Li4 Mn1 Cu3 O8",
"formula_reduced": "Li4MnCu3O8",
"formula_anonymous": "AB3C4D8",
"energy": -93.97212949,
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"updated_at": "2021-11-28T01:38:50.856000Z",
"spacegroup": 166
},
{
"id": "mp-756492",
"created_at": "2022-09-04T14:46:26.441685Z",
"structure_string": "Li2 Fe3 Sn1 O8\n1.0\n5.198001 -3.026856 0.000000\n5.198001 3.026856 0.000000\n3.435428 0.000000 4.937501\nLi Fe Sn O\n2 3 1 8\ndirect\n0.119730 0.119730 0.119730 Li\n0.497557 0.497557 0.497557 Li\n0.494372 0.494372 0.018308 Fe\n0.494372 0.018308 0.494372 Fe\n0.018308 0.494372 0.494372 Fe\n0.883306 0.883306 0.883306 Sn\n0.256311 0.256311 0.256311 O\n0.713724 0.251544 0.251544 O\n0.251544 0.713724 0.251544 O\n0.251544 0.251544 0.713724 O\n0.743783 0.743783 0.285968 O\n0.743783 0.285968 0.743783 O\n0.285968 0.743783 0.743783 O\n0.745697 0.745697 0.745697 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Fe-Li-O-Sn",
"density": 4.5756366999966716,
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"volume": 155.36933655140402,
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"formula_full": "Li2 Fe3 Sn1 O8",
"formula_reduced": "Li2Fe3SnO8",
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"energy": -97.71581061,
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"spacegroup": 160
},
{
"id": "mp-756493",
"created_at": "2022-09-04T14:40:05.878836Z",
"structure_string": "Li4 Cr4 Sn2 O12\n1.0\n2.625508 4.562984 0.000003\n-5.311365 0.019320 -0.000011\n0.000021 -0.000005 10.262539\nLi Cr Sn O\n4 4 2 12\ndirect\n0.657030 0.500026 0.750020 Li\n0.843003 0.500038 0.249987 Li\n0.157010 0.499978 0.750012 Li\n0.342983 0.499988 0.249982 Li\n0.663825 0.327655 0.000003 Cr\n0.336196 0.672396 0.999995 Cr\n0.836310 0.672636 0.500005 Cr\n0.163676 0.327349 0.499994 Cr\n0.999994 0.000007 0.000002 Sn\n0.499997 0.999996 0.499997 Sn\n0.162154 0.000012 0.599308 O\n0.337842 0.999992 0.099373 O\n0.662148 0.999991 0.900630 O\n0.837840 0.999978 0.400688 O\n0.656040 0.647744 0.106768 O\n0.343960 0.352245 0.893237 O\n0.508283 0.352255 0.393218 O\n0.843982 0.352239 0.606779 O\n0.991707 0.647741 0.893237 O\n0.156017 0.647755 0.393217 O\n0.491715 0.647737 0.606778 O\n0.008290 0.352241 0.106768 O\n",
"nsites": 22,
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"formula_full": "Li4 Cr4 Sn2 O12",
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{
"id": "mp-756494",
"created_at": "2022-09-04T14:46:17.319171Z",
"structure_string": "Na6 Ge2 P2 C2 O14\n1.0\n6.883536 0.000000 0.000000\n0.000000 5.487095 0.000000\n0.000000 0.878441 9.217262\nNa Ge P C O\n6 2 2 2 14\ndirect\n0.528554 0.999438 0.015127 Na\n0.816090 0.514883 0.157887 Na\n0.532180 0.484927 0.500364 Na\n0.032180 0.515073 0.499636 Na\n0.316090 0.485117 0.842113 Na\n0.028554 0.000562 0.984873 Na\n0.253790 0.080624 0.327143 Ge\n0.753790 0.919376 0.672857 Ge\n0.750318 0.013889 0.329905 P\n0.250318 0.986111 0.670095 P\n0.267766 0.485817 0.136657 C\n0.767766 0.514183 0.863343 C\n0.278286 0.696281 0.066570 O\n0.243906 0.288457 0.071635 O\n0.852990 0.918792 0.200040 O\n0.529485 0.045756 0.284642 O\n0.280054 0.455577 0.281524 O\n0.823310 0.262381 0.374018 O\n0.768670 0.811929 0.463399 O\n0.268670 0.188071 0.536601 O\n0.323310 0.737619 0.625982 O\n0.780054 0.544423 0.718476 O\n0.029485 0.954244 0.715358 O\n0.352990 0.081208 0.799960 O\n0.743906 0.711543 0.928365 O\n0.778286 0.303719 0.933430 O\n",
"nsites": 26,
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],
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"formula_full": "Na6 Ge2 P2 C2 O14",
"formula_reduced": "Na3GePCO7",
"formula_anonymous": "ABCD3E7",
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},
{
"id": "mp-756495",
"created_at": "2022-09-04T14:41:54.835906Z",
"structure_string": "Li12 Cu4 O8\n1.0\n7.877728 0.000000 0.000000\n0.000000 5.495081 0.000000\n0.000000 3.147895 6.180412\nLi Cu O\n12 4 8\ndirect\n0.986431 0.750441 0.479452 Li\n0.534092 0.761559 0.620649 Li\n0.701746 0.251480 0.685773 Li\n0.034092 0.238441 0.879351 Li\n0.201746 0.748520 0.814227 Li\n0.486431 0.249559 0.020548 Li\n0.513569 0.750441 0.979452 Li\n0.798254 0.251480 0.185773 Li\n0.965908 0.761559 0.120649 Li\n0.298254 0.748520 0.314227 Li\n0.465908 0.238441 0.379351 Li\n0.013569 0.249559 0.520548 Li\n0.329445 0.289729 0.682940 Cu\n0.829445 0.710271 0.817060 Cu\n0.170555 0.289729 0.182940 Cu\n0.670555 0.710271 0.317060 Cu\n0.167508 0.541931 0.638882 O\n0.489598 0.043759 0.701908 O\n0.667508 0.458069 0.861118 O\n0.989598 0.956241 0.798092 O\n0.010402 0.043759 0.201908 O\n0.332492 0.541931 0.138882 O\n0.510402 0.956241 0.298092 O\n0.832492 0.458069 0.361118 O\n",
"nsites": 24,
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"volume": 267.5423313243061,
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"formula_full": "Li12 Cu4 O8",
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"spacegroup": 14
},
{
"id": "mp-756496",
"created_at": "2022-09-04T14:42:25.854633Z",
"structure_string": "La16 Mn4 O32\n1.0\n6.903359 -0.058351 -0.000215\n2.792710 9.892153 5.408030\n-0.000331 0.000058 10.816130\nLa Mn O\n16 4 32\ndirect\n0.202414 0.067375 0.216291 La\n0.202404 0.067385 0.716302 La\n0.702403 0.567382 0.466300 La\n0.702400 0.567383 0.966299 La\n0.797590 0.932615 0.283694 La\n0.797592 0.932611 0.783702 La\n0.297593 0.432606 0.533705 La\n0.297603 0.432604 0.033709 La\n0.450272 0.816746 0.091584 La\n0.450284 0.816747 0.591588 La\n0.950299 0.316781 0.341570 La\n0.950303 0.316772 0.841577 La\n0.549688 0.183225 0.908418 La\n0.549704 0.183231 0.408424 La\n0.049716 0.683255 0.158411 La\n0.049721 0.683256 0.658394 La\n0.999963 0.000019 0.500027 Mn\n0.500044 0.499935 0.750062 Mn\n0.999987 0.999988 0.000013 Mn\n0.500054 0.499963 0.250037 Mn\n0.243622 0.081106 0.959357 O\n0.243621 0.081107 0.459358 O\n0.743672 0.581098 0.209373 O\n0.743670 0.581096 0.709376 O\n0.756338 0.918969 0.040599 O\n0.756348 0.918910 0.540631 O\n0.256373 0.418897 0.290637 O\n0.256375 0.418897 0.790638 O\n0.533638 0.844526 0.327819 O\n0.533637 0.844525 0.827823 O\n0.033642 0.344530 0.577819 O\n0.033642 0.344529 0.077820 O\n0.466348 0.155477 0.172173 O\n0.466348 0.155478 0.672174 O\n0.966352 0.655482 0.422171 O\n0.966356 0.655482 0.922171 O\n0.624770 0.375287 0.931656 O\n0.624771 0.375288 0.431655 O\n0.124751 0.875297 0.181639 O\n0.124746 0.875299 0.681640 O\n0.624617 0.375377 0.193143 O\n0.624616 0.375378 0.693143 O\n0.124592 0.875391 0.443147 O\n0.124594 0.875387 0.943147 O\n0.375401 0.624614 0.306845 O\n0.375401 0.624612 0.806846 O\n0.875378 0.124624 0.556852 O\n0.875382 0.124624 0.056851 O\n0.375250 0.624701 0.568357 O\n0.375264 0.624710 0.068345 O\n0.875224 0.124713 0.818338 O\n0.875226 0.124713 0.318339 O\n",
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"elements": [
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],
"chemical_system": "La-Mn-O",
"density": 6.625748011080514,
"density_atomic": 0.07023381407020587,
"volume": 740.3841111066628,
"volume_molar": 8.574417949138082,
"formula_full": "La16 Mn4 O32",
"formula_reduced": "La4MnO8",
"formula_anonymous": "AB4C8",
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"formation_energy": null,
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"energy_uncorrected": -418.74087748,
"band_gap": 1.3675999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001674,
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"updated_at": "2021-11-28T01:35:46.473000Z",
"spacegroup": 65
},
{
"id": "mp-756497",
"created_at": "2022-09-04T14:47:28.104223Z",
"structure_string": "Li5 Fe5 O10\n1.0\n5.149673 0.000000 0.000000\n0.913960 5.097852 0.000000\n2.520949 2.164493 7.234480\nLi Fe O\n5 5 10\ndirect\n0.216745 0.498665 0.586268 Li\n0.389445 0.487483 0.223005 Li\n0.500000 0.000000 0.500000 Li\n0.610555 0.512517 0.776995 Li\n0.783255 0.501335 0.413732 Li\n0.099277 0.990904 0.314618 Fe\n0.000000 0.500000 0.000000 Fe\n0.689446 0.997739 0.110789 Fe\n0.310554 0.002261 0.889211 Fe\n0.900723 0.009096 0.685382 Fe\n0.047398 0.760128 0.138267 O\n0.336555 0.232805 0.055725 O\n0.136298 0.232824 0.455608 O\n0.228953 0.750845 0.768835 O\n0.451830 0.766857 0.334758 O\n0.548170 0.233143 0.665242 O\n0.771047 0.249155 0.231165 O\n0.863702 0.767176 0.544392 O\n0.663445 0.767195 0.944275 O\n0.952602 0.239872 0.861733 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.143655143141868,
"density_atomic": 0.10530665060862811,
"volume": 189.9215280745178,
"volume_molar": 5.718670877095191,
"formula_full": "Li5 Fe5 O10",
"formula_reduced": "LiFeO2",
"formula_anonymous": "ABC2",
"energy": -139.72554716,
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"energy_uncorrected": -121.57554716,
"band_gap": 1.1526999999999998,
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"is_magnetic": true,
"total_magnetization": 24.9991893,
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"updated_at": "2021-11-28T01:38:12.520000Z",
"spacegroup": 2
},
{
"id": "mp-756498",
"created_at": "2022-09-04T14:42:11.695278Z",
"structure_string": "Li3 Fe1 Ni3 O8\n1.0\n5.110627 -2.909405 0.000000\n5.110627 2.909405 0.000000\n3.454346 0.000000 4.759269\nLi Fe Ni O\n3 1 3 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.261593 0.261593 0.261593 O\n0.772237 0.772237 0.236690 O\n0.236690 0.772237 0.772237 O\n0.738407 0.738407 0.738407 O\n0.772237 0.236690 0.772237 O\n0.227763 0.227763 0.763310 O\n0.763310 0.227763 0.227763 O\n0.227763 0.763310 0.227763 O\n",
"nsites": 15,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.467173983362362,
"density_atomic": 0.10598457072341154,
"volume": 141.53003496278316,
"volume_molar": 5.682091948757344,
"formula_full": "Li3 Fe1 Ni3 O8",
"formula_reduced": "Li3FeNi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -92.90612627,
"energy_per_atom": -6.1937417513333335,
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"updated_at": "2021-11-28T01:35:38.180000Z",
"spacegroup": 166
}
]
}