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{
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"results": [
{
"id": "mp-1079416",
"created_at": "2022-09-04T14:42:20.294201Z",
"structure_string": "Zr1 Ti1 Pb2 O6\n1.0\n4.027580 0.000000 0.000000\n0.000000 4.027580 0.000000\n0.000000 0.000000 8.761554\nZr Ti Pb O\n1 1 2 6\ndirect\n0.500000 0.500000 0.763892 Zr\n0.500000 0.500000 0.268076 Ti\n0.000000 0.000000 0.006293 Pb\n0.000000 0.000000 0.473168 Pb\n0.000000 0.500000 0.300525 O\n0.500000 0.000000 0.300525 O\n0.000000 0.500000 0.825704 O\n0.500000 0.000000 0.825704 O\n0.500000 0.500000 0.537813 O\n0.500000 0.500000 0.066902 O\n",
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"formula_full": "Zr1 Ti1 Pb2 O6",
"formula_reduced": "ZrTi(PbO3)2",
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"spacegroup": 99
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{
"id": "mp-1113433",
"created_at": "2022-09-04T14:42:20.295276Z",
"structure_string": "Na3 Sc1 F6\n1.0\n0.000000 4.215315 4.215315\n4.215315 0.000000 4.215315\n4.215315 4.215315 0.000000\nNa Sc F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.760996 0.239004 0.239004 F\n0.239004 0.239004 0.760996 F\n0.239004 0.760996 0.760996 F\n0.239004 0.760996 0.239004 F\n0.760996 0.239004 0.760996 F\n0.760996 0.760996 0.239004 F\n",
"nsites": 10,
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"F"
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"density": 2.526405897866335,
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"volume": 149.80285742471278,
"volume_molar": 9.021338936618314,
"formula_full": "Na3 Sc1 F6",
"formula_reduced": "Na3ScF6",
"formula_anonymous": "AB3C6",
"energy": -55.97712749,
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"updated_at": "2021-11-28T01:35:37.530000Z",
"spacegroup": 225
},
{
"id": "mp-1209814",
"created_at": "2022-09-04T14:42:20.296745Z",
"structure_string": "Pr12 Os4 Br12\n1.0\n-6.094087 6.094087 6.094087\n6.094087 -6.094087 6.094087\n6.094087 6.094087 -6.094087\nPr Os Br\n12 4 12\ndirect\n0.467942 0.483971 0.233971 Pr\n0.750000 0.233971 0.266029 Pr\n0.750000 0.016029 0.483971 Pr\n0.233971 0.467942 0.483971 Pr\n0.266029 0.750000 0.233971 Pr\n0.032058 0.266029 0.016029 Pr\n0.016029 0.032058 0.266029 Pr\n0.483971 0.750000 0.016029 Pr\n0.483971 0.233971 0.467942 Pr\n0.016029 0.483971 0.750000 Pr\n0.266029 0.016029 0.032058 Pr\n0.233971 0.266029 0.750000 Pr\n0.250000 0.250000 0.250000 Os\n0.500000 0.000000 0.250000 Os\n0.000000 0.250000 0.500000 Os\n0.250000 0.500000 0.000000 Os\n0.250000 0.754876 0.745124 Br\n0.509752 0.504876 0.754876 Br\n0.990248 0.745124 0.995124 Br\n0.745124 0.250000 0.754876 Br\n0.995124 0.990248 0.745124 Br\n0.250000 0.995124 0.504876 Br\n0.754876 0.509752 0.504876 Br\n0.504876 0.250000 0.995124 Br\n0.754876 0.745124 0.250000 Br\n0.745124 0.995124 0.990248 Br\n0.995124 0.504876 0.250000 Br\n0.504876 0.754876 0.509752 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Os",
"Br"
],
"chemical_system": "Br-Os-Pr",
"density": 6.256069411361164,
"density_atomic": 0.03092944236630912,
"volume": 905.2862857462924,
"volume_molar": 19.470576574506264,
"formula_full": "Pr12 Os4 Br12",
"formula_reduced": "Pr3OsBr3",
"formula_anonymous": "AB3C3",
"energy": -161.65763880999998,
"energy_per_atom": -5.773487100357142,
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"updated_at": "2021-11-28T01:35:47.882000Z",
"spacegroup": 214
},
{
"id": "mp-34121",
"created_at": "2022-09-04T14:42:20.311259Z",
"structure_string": "Li2 Sb2 S4\n1.0\n-2.716213 2.716213 5.527591\n2.716213 -2.716213 5.527591\n2.716213 2.716213 -5.527591\nLi Sb S\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Sb\n0.750000 0.250000 0.500000 Sb\n0.998601 0.498601 0.500000 S\n0.751399 0.751399 0.000000 S\n0.501399 0.001399 0.500000 S\n0.248601 0.248601 0.000000 S\n",
"nsites": 8,
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"elements": [
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"Sb",
"S"
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"chemical_system": "Li-S-Sb",
"density": 3.9258382972192862,
"density_atomic": 0.04904180517660212,
"volume": 163.12613231082295,
"volume_molar": 12.279606630126999,
"formula_full": "Li2 Sb2 S4",
"formula_reduced": "LiSbS2",
"formula_anonymous": "ABC2",
"energy": -35.95377608,
"energy_per_atom": -4.49422201,
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"updated_at": "2021-11-28T01:35:45.682000Z",
"spacegroup": 141
},
{
"id": "mp-1096925",
"created_at": "2022-09-04T14:42:20.454231Z",
"structure_string": "Cs4 Ba4 I12\n1.0\n5.269611 0.000000 0.000000\n0.000000 10.775269 0.000000\n0.000000 0.000000 18.819918\nCs Ba I\n4 4 12\ndirect\n0.750000 0.580338 0.176235 Cs\n0.250000 0.419662 0.823765 Cs\n0.750000 0.080338 0.323765 Cs\n0.250000 0.919662 0.676235 Cs\n0.250000 0.671121 0.438206 Ba\n0.750000 0.328879 0.561794 Ba\n0.250000 0.171121 0.061794 Ba\n0.750000 0.828879 0.938206 Ba\n0.750000 0.841033 0.508343 I\n0.250000 0.158967 0.491657 I\n0.750000 0.341033 0.991657 I\n0.250000 0.658967 0.008343 I\n0.250000 0.529923 0.606392 I\n0.750000 0.470077 0.393608 I\n0.250000 0.029923 0.893608 I\n0.750000 0.970077 0.106392 I\n0.250000 0.807324 0.277173 I\n0.750000 0.192676 0.722827 I\n0.250000 0.307324 0.222827 I\n0.750000 0.692676 0.777173 I\n",
"nsites": 20,
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"elements": [
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"Ba",
"I"
],
"chemical_system": "Ba-Cs-I",
"density": 4.0460342475337345,
"density_atomic": 0.018715679131694266,
"volume": 1068.6227231867203,
"volume_molar": 32.17698229182473,
"formula_full": "Cs4 Ba4 I12",
"formula_reduced": "CsBaI3",
"formula_anonymous": "ABC3",
"energy": -68.04534775,
"energy_per_atom": -3.4022673875000002,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:46.030000Z",
"spacegroup": 62
},
{
"id": "mp-1228806",
"created_at": "2022-09-04T14:42:20.522739Z",
"structure_string": "Al1 Sb1\n1.0\n-2.717718 2.717718 1.600007\n2.717718 -2.717718 1.600007\n2.717718 2.717718 -1.600007\nAl Sb\n1 1\ndirect\n0.750000 0.250000 0.500000 Al\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Al-Sb",
"density": 5.225053136605902,
"density_atomic": 0.04230964097072238,
"volume": 47.27055002390517,
"volume_molar": 14.233495302328915,
"formula_full": "Al1 Sb1",
"formula_reduced": "AlSb",
"formula_anonymous": "AB",
"energy": -7.90840997,
"energy_per_atom": -3.954204985,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:42.788000Z",
"spacegroup": 119
},
{
"id": "mp-13614",
"created_at": "2022-09-04T14:42:20.314199Z",
"structure_string": "Rb8 Be12 Cd8 F48\n1.0\n10.619650 0.000000 0.000000\n0.000000 10.619650 0.000000\n0.000000 0.000000 10.619650\nRb Be Cd F\n8 12 8 48\ndirect\n0.056988 0.056988 0.056988 Rb\n0.443012 0.943012 0.556988 Rb\n0.556988 0.443012 0.943012 Rb\n0.943012 0.556988 0.443012 Rb\n0.296546 0.296546 0.296546 Rb\n0.203454 0.703454 0.796546 Rb\n0.796546 0.203454 0.703454 Rb\n0.703454 0.796546 0.203454 Rb\n0.624597 0.474352 0.261930 Be\n0.875403 0.525648 0.761930 Be\n0.375403 0.974352 0.238070 Be\n0.124597 0.025648 0.738070 Be\n0.974352 0.238070 0.375403 Be\n0.738070 0.124597 0.025648 Be\n0.238070 0.375403 0.974352 Be\n0.525648 0.761930 0.875403 Be\n0.761930 0.875403 0.525648 Be\n0.025648 0.738070 0.124597 Be\n0.474352 0.261930 0.624597 Be\n0.261930 0.624597 0.474352 Be\n0.579060 0.579060 0.579060 Cd\n0.920940 0.420940 0.079060 Cd\n0.079060 0.920940 0.420940 Cd\n0.420940 0.079060 0.920940 Cd\n0.837651 0.837651 0.837651 Cd\n0.662349 0.162349 0.337651 Cd\n0.337651 0.662349 0.162349 Cd\n0.162349 0.337651 0.662349 Cd\n0.397592 0.666865 0.511474 F\n0.429735 0.837248 0.240547 F\n0.070265 0.162752 0.740547 F\n0.837248 0.240547 0.429735 F\n0.975569 0.431030 0.709954 F\n0.524431 0.568970 0.209954 F\n0.209954 0.524431 0.568970 F\n0.568970 0.209954 0.524431 F\n0.931030 0.790046 0.024431 F\n0.709954 0.975569 0.431030 F\n0.431030 0.709954 0.975569 F\n0.290046 0.475569 0.068970 F\n0.790046 0.024431 0.931030 F\n0.068970 0.290046 0.475569 F\n0.024431 0.931030 0.790046 F\n0.475569 0.068970 0.290046 F\n0.666865 0.511474 0.397592 F\n0.929735 0.662752 0.759453 F\n0.511474 0.397592 0.666865 F\n0.988526 0.602408 0.166865 F\n0.897592 0.833135 0.488526 F\n0.488526 0.897592 0.833135 F\n0.102408 0.333135 0.011474 F\n0.602408 0.166865 0.988526 F\n0.011474 0.102408 0.333135 F\n0.166865 0.988526 0.602408 F\n0.333135 0.011474 0.102408 F\n0.833135 0.488526 0.897592 F\n0.739193 0.485069 0.170111 F\n0.170111 0.739193 0.485069 F\n0.485069 0.170111 0.739193 F\n0.014931 0.829889 0.239193 F\n0.670111 0.760807 0.514931 F\n0.514931 0.670111 0.760807 F\n0.329889 0.260807 0.985069 F\n0.829889 0.239193 0.014931 F\n0.985069 0.329889 0.260807 F\n0.239193 0.014931 0.829889 F\n0.260807 0.985069 0.329889 F\n0.760807 0.514931 0.670111 F\n0.570265 0.337248 0.259453 F\n0.259453 0.570265 0.337248 F\n0.337248 0.259453 0.570265 F\n0.162752 0.740547 0.070265 F\n0.759453 0.929735 0.662752 F\n0.740547 0.070265 0.162752 F\n0.240547 0.429735 0.837248 F\n0.662752 0.759453 0.929735 F\n",
"nsites": 76,
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"elements": [
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"Be",
"Cd",
"F"
],
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"density": 3.6091865347139898,
"density_atomic": 0.06345750336503765,
"volume": 1197.6519082828072,
"volume_molar": 9.490037333107466,
"formula_full": "Rb8 Be12 Cd8 F48",
"formula_reduced": "Rb2Be3Cd2F12",
"formula_anonymous": "A2B2C3D12",
"energy": -390.66929752,
"energy_per_atom": -5.14038549368421,
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"updated_at": "2021-11-28T01:35:48.922000Z",
"spacegroup": 198
},
{
"id": "mp-1096468",
"created_at": "2022-09-04T14:42:20.324862Z",
"structure_string": "Li1 Zn2 Cu1\n1.0\n-4.662553 5.057437 6.532385\n4.662553 -5.057437 6.532385\n4.662553 5.057437 -6.532385\nLi Zn Cu\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.741262 0.000000 0.741262 Zn\n0.258738 0.000000 0.258738 Zn\n0.500000 0.000000 0.500000 Cu\n",
"nsites": 4,
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"elements": [
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"Zn",
"Cu"
],
"chemical_system": "Cu-Li-Zn",
"density": 0.5425223473906745,
"density_atomic": 0.0064919320286357845,
"volume": 616.1493962592459,
"volume_molar": 92.76345983655492,
"formula_full": "Li1 Zn2 Cu1",
"formula_reduced": "LiZn2Cu",
"formula_anonymous": "ABC2",
"energy": -4.63993638,
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"updated_at": "2021-11-28T01:35:49.350000Z",
"spacegroup": 71
},
{
"id": "mp-1190900",
"created_at": "2022-09-04T14:42:20.333905Z",
"structure_string": "Ba2 Zn4 Si4 O14\n1.0\n3.875565 -6.583433 0.000000\n3.875565 6.583433 0.000000\n0.000000 0.000000 6.824763\nBa Zn Si O\n2 4 4 14\ndirect\n0.260218 0.260218 0.622840 Ba\n0.739782 0.739782 0.122840 Ba\n0.725384 0.273077 0.376354 Zn\n0.273077 0.725384 0.376354 Zn\n0.274616 0.726923 0.876354 Zn\n0.726923 0.274616 0.876354 Zn\n0.317044 0.084220 0.121563 Si\n0.084220 0.317044 0.121563 Si\n0.682956 0.915780 0.621563 Si\n0.915780 0.682956 0.621563 Si\n0.106758 0.106758 0.119858 O\n0.893242 0.893242 0.619858 O\n0.441594 0.191064 0.318731 O\n0.191064 0.441594 0.318731 O\n0.558406 0.808936 0.818731 O\n0.808936 0.558406 0.818731 O\n0.437580 0.176315 0.918070 O\n0.176315 0.437580 0.918070 O\n0.562420 0.823685 0.418070 O\n0.823685 0.562420 0.418070 O\n0.228456 0.837800 0.125933 O\n0.837800 0.228456 0.125933 O\n0.771544 0.162200 0.625933 O\n0.162200 0.771544 0.625933 O\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Ba-O-Si-Zn",
"density": 4.1607443906109225,
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"volume": 348.26113844123233,
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"formula_full": "Ba2 Zn4 Si4 O14",
"formula_reduced": "BaZn2Si2O7",
"formula_anonymous": "AB2C2D7",
"energy": -168.29962773,
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"updated_at": "2021-11-28T01:35:38.160000Z",
"spacegroup": 36
},
{
"id": "mp-2512",
"created_at": "2022-09-04T14:42:20.358934Z",
"structure_string": "As2 Pd10\n1.0\n3.919075 2.807703 0.000000\n-3.919075 2.807703 0.000000\n0.000000 1.295705 8.498827\nAs Pd\n2 10\ndirect\n0.772655 0.772655 0.712683 As\n0.227345 0.227345 0.287317 As\n0.275953 0.796757 0.825884 Pd\n0.203243 0.724047 0.174116 Pd\n0.796757 0.275953 0.825884 Pd\n0.724047 0.203243 0.174116 Pd\n0.354190 0.354190 0.647986 Pd\n0.645810 0.645810 0.352014 Pd\n0.256735 0.256735 0.993127 Pd\n0.743265 0.743265 0.006873 Pd\n0.815896 0.184104 0.500000 Pd\n0.184104 0.815896 0.500000 Pd\n",
"nsites": 12,
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"elements": [
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],
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"density": 10.778529454713091,
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"volume": 187.03536234792793,
"volume_molar": 9.386277326306885,
"formula_full": "As2 Pd10",
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"energy": -64.35730086,
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"spacegroup": 12
},
{
"id": "mp-1036528",
"created_at": "2022-09-04T14:42:20.363658Z",
"structure_string": "Li1 Mg14 Al1 O16\n1.0\n8.478753 0.000000 0.000000\n0.000000 8.478753 0.000000\n0.000000 0.000000 4.229030\nLi Mg Al O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.251951 0.000000 0.500000 Mg\n0.748049 0.000000 0.500000 Mg\n0.257475 0.500000 0.500000 Mg\n0.742525 0.500000 0.500000 Mg\n0.000000 0.251951 0.500000 Mg\n0.500000 0.257475 0.500000 Mg\n0.000000 0.748049 0.500000 Mg\n0.500000 0.742525 0.500000 Mg\n0.255681 0.255681 0.000000 Mg\n0.744319 0.255681 0.000000 Mg\n0.255681 0.744319 0.000000 Mg\n0.744319 0.744319 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.229228 0.000000 O\n0.500000 0.238720 0.000000 O\n0.000000 0.770772 0.000000 O\n0.500000 0.761280 0.000000 O\n0.248639 0.248639 0.500000 O\n0.751361 0.248639 0.500000 O\n0.248639 0.751361 0.500000 O\n0.751361 0.751361 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.229228 0.000000 0.000000 O\n0.770772 0.000000 0.000000 O\n0.238720 0.500000 0.000000 O\n0.761280 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Li-Mg-O",
"density": 3.4420011021079904,
"density_atomic": 0.10525560815051965,
"volume": 304.02180522522605,
"volume_molar": 5.7214440786737955,
"formula_full": "Li1 Mg14 Al1 O16",
"formula_reduced": "LiMg14AlO16",
"formula_anonymous": "ABC14D16",
"energy": -204.09470333,
"energy_per_atom": -6.3779594790625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.10270333,
"band_gap": 4.081900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.910000Z",
"spacegroup": 123
},
{
"id": "mp-1097428",
"created_at": "2022-09-04T14:42:20.363781Z",
"structure_string": "Cd1 Sn1 Pd2\n1.0\n-5.165422 5.551826 7.853346\n5.165422 -5.551826 7.853346\n5.165422 5.551826 -7.853346\nCd Sn Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Sn\n0.000000 0.262197 0.262197 Pd\n0.000000 0.737803 0.737803 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cd",
"Sn",
"Pd"
],
"chemical_system": "Cd-Pd-Sn",
"density": 0.8183470871147239,
"density_atomic": 0.004440211055334978,
"volume": 900.858078625326,
"volume_molar": 135.62735385662154,
"formula_full": "Cd1 Sn1 Pd2",
"formula_reduced": "CdSnPd2",
"formula_anonymous": "ABC2",
"energy": -10.62995181,
"energy_per_atom": -2.6574879525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.62995181,
"band_gap": 0.7024000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.59e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.435000Z",
"spacegroup": 71
}
]
}