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{
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"results": [
{
"id": "jvasp-51637",
"created_at": "2022-09-04T14:38:36.313792Z",
"updated_at": "2022-09-04T14:38:36.313813Z",
"structure_string": "Si12 N16\n1.0\n4.585465 0.000000 0.000000\n0.000000 5.589829 0.000000\n0.000000 0.000000 9.529726\nSi N\n12 16\ndirect\n0.559674 0.750000 0.093490 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.988801 0.250000 0.724966 Si\n0.511197 0.250000 0.224966 Si\n0.011198 0.750000 0.275034 Si\n0.440325 0.250000 0.906511 Si\n0.488802 0.750000 0.775035 Si\n0.059674 0.250000 0.406510 Si\n0.940325 0.750000 0.593490 Si\n0.257355 0.495331 0.837403 N\n0.742294 0.750000 0.929348 N\n0.687841 0.250000 0.408163 N\n0.257355 0.004670 0.837403 N\n0.257705 0.250000 0.070653 N\n0.742644 0.995331 0.162598 N\n0.757705 0.750000 0.429347 N\n0.187841 0.750000 0.091837 N\n0.757355 0.995331 0.662598 N\n0.757355 0.504670 0.662598 N\n0.242294 0.250000 0.570653 N\n0.242644 0.004670 0.337402 N\n0.242644 0.495331 0.337402 N\n0.312158 0.750000 0.591838 N\n0.742644 0.504670 0.162598 N\n0.812158 0.250000 0.908163 N\n",
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{
"id": "jvasp-55227",
"created_at": "2022-09-04T14:38:36.318066Z",
"updated_at": "2022-09-04T14:38:36.318093Z",
"structure_string": "Tm16 In4 Rh4\n1.0\n8.191937 -0.000000 4.729617\n2.730646 7.723432 4.729617\n0.000000 0.000000 9.459234\nTm In Rh\n16 4 4\ndirect\n0.062268 0.437733 0.062267 Tm\n0.650064 0.650063 0.650063 Tm\n0.650063 0.049812 0.650063 Tm\n0.810566 0.810565 0.189435 Tm\n0.189435 0.810565 0.810565 Tm\n0.189435 0.189435 0.810565 Tm\n0.062267 0.062267 0.437733 Tm\n0.810566 0.189435 0.810565 Tm\n0.437733 0.437733 0.062267 Tm\n0.810566 0.189435 0.189435 Tm\n0.049812 0.650063 0.650063 Tm\n0.437733 0.062267 0.437733 Tm\n0.650064 0.650063 0.049812 Tm\n0.437733 0.062267 0.062267 Tm\n0.062268 0.437733 0.437733 Tm\n0.189435 0.810565 0.189435 Tm\n0.416141 0.416140 0.416140 In\n0.416141 0.416140 0.751578 In\n0.751579 0.416140 0.416140 In\n0.416141 0.751578 0.416140 In\n0.857603 0.857602 0.427192 Rh\n0.857603 0.427192 0.857602 Rh\n0.857603 0.857602 0.857603 Rh\n0.427193 0.857602 0.857602 Rh\n",
"nsites": 24,
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"elements": [
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"In",
"Rh"
],
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"density": 9.915884696884252,
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"volume": 598.4844900400668,
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"formula_full": "Tm16 In4 Rh4",
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"spacegroup": 216
},
{
"id": "jvasp-111025",
"created_at": "2022-09-04T14:38:36.318741Z",
"updated_at": "2022-09-04T14:38:36.318763Z",
"structure_string": "Mn1 Zn4 Se5\n1.0\n6.213289 0.001160 3.313219\n4.883193 3.841794 3.313219\n-0.007371 -0.002553 9.964842\nMn Zn Se\n1 4 5\ndirect\n0.000976 0.000977 0.998997 Mn\n0.600690 0.600689 0.596355 Zn\n0.199040 0.199039 0.201314 Zn\n0.801672 0.801671 0.799068 Zn\n0.398121 0.398120 0.403375 Zn\n0.798869 0.798868 0.551782 Se\n0.397247 0.397246 0.154989 Se\n0.001666 0.001667 0.745941 Se\n0.598775 0.598774 0.348908 Se\n0.202946 0.202947 0.949270 Se\n",
"nsites": 10,
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"elements": [
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"Se"
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"density": 4.965149641294886,
"density_atomic": 0.04203250070035153,
"volume": 237.91113622502996,
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"formula_full": "Mn1 Zn4 Se5",
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"formula_anonymous": "AB4C5",
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"spacegroup": 8
},
{
"id": "jvasp-34194",
"created_at": "2022-09-04T14:38:36.318887Z",
"updated_at": "2022-09-04T14:38:36.318910Z",
"structure_string": "Nb1 W17 Se36\n1.0\n10.013605 0.000000 -0.000000\n-5.006802 8.672037 0.000000\n-0.000000 0.000000 13.145172\nNb W Se\n1 17 36\ndirect\n0.222222 0.444444 0.750000 Nb\n0.111130 0.222261 0.250000 W\n0.888890 0.777778 0.750000 W\n0.777763 0.888905 0.250000 W\n0.111143 0.888905 0.250000 W\n0.888589 0.109796 0.750000 W\n0.111131 0.555537 0.250000 W\n0.888589 0.445459 0.750000 W\n0.221207 0.109796 0.750000 W\n0.556872 0.445459 0.750000 W\n0.444406 0.555537 0.250000 W\n0.221207 0.778079 0.750000 W\n0.777713 0.222189 0.250000 W\n0.556872 0.778079 0.750000 W\n0.777763 0.555525 0.250000 W\n0.444477 0.222189 0.250000 W\n0.555556 0.111111 0.750000 W\n0.444477 0.888955 0.250000 W\n0.222222 0.444444 0.122432 Se\n0.778140 0.222403 0.876936 Se\n0.222243 0.777780 0.122517 Se\n0.444264 0.222403 0.876936 Se\n0.555538 0.777780 0.122517 Se\n0.222222 0.444444 0.377568 Se\n0.777917 0.555834 0.622429 Se\n0.222243 0.777780 0.377483 Se\n0.777917 0.555834 0.877571 Se\n0.108951 0.217902 0.621064 Se\n0.444264 0.222403 0.623064 Se\n0.888890 0.777778 0.377486 Se\n0.777917 0.888751 0.622429 Se\n0.222243 0.111130 0.377483 Se\n0.110834 0.888751 0.622429 Se\n0.888888 0.111130 0.377483 Se\n0.888890 0.777778 0.122514 Se\n0.108951 0.217902 0.878936 Se\n0.222243 0.111130 0.122517 Se\n0.777917 0.888751 0.877571 Se\n0.888888 0.111130 0.122517 Se\n0.110834 0.888751 0.877571 Se\n0.108951 0.557716 0.621064 Se\n0.888888 0.444424 0.377483 Se\n0.448764 0.557716 0.621064 Se\n0.555538 0.444424 0.377483 Se\n0.444264 0.888528 0.623064 Se\n0.555556 0.111111 0.377556 Se\n0.888888 0.444424 0.122517 Se\n0.108951 0.557716 0.878936 Se\n0.555538 0.444424 0.122517 Se\n0.448764 0.557716 0.878936 Se\n0.555556 0.111111 0.122444 Se\n0.444264 0.888528 0.876936 Se\n0.555538 0.777780 0.377483 Se\n0.778140 0.222403 0.623064 Se\n",
"nsites": 54,
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"elements": [
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"W",
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],
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"density": 8.816523245900925,
"density_atomic": 0.0473059652600855,
"volume": 1141.5050872149227,
"volume_molar": 12.730193173082112,
"formula_full": "Nb1 W17 Se36",
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"spacegroup": 187
},
{
"id": "jvasp-33937",
"created_at": "2022-09-04T14:38:36.323329Z",
"updated_at": "2022-09-04T14:38:36.323343Z",
"structure_string": "Te5 Mo4 S3\n1.0\n1.880055 2.857113 -0.000108\n0.247290 -0.163244 -14.114461\n-4.910732 3.231395 0.115591\nTe Mo S\n5 4 3\ndirect\n0.500001 0.372858 0.148723 Te\n0.500001 0.616236 0.850762 Te\n0.500001 0.109377 0.118982 Te\n0.000001 0.379603 0.647834 Te\n-0.000001 0.889322 0.378196 Te\n0.499999 0.752468 0.197898 Mo\n0.500001 0.243198 0.793376 Mo\n0.000001 0.752187 0.697194 Mo\n0.000002 0.241414 0.310073 Mo\n0.500001 0.853884 0.874696 S\n0.000000 0.650209 0.354949 S\n0.000003 0.139244 0.627322 S\n",
"nsites": 12,
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"elements": [
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"Mo",
"S"
],
"chemical_system": "Mo-S-Te",
"density": 6.544385586734684,
"density_atomic": 0.042303539449782296,
"volume": 283.66420767805886,
"volume_molar": 14.235548226759526,
"formula_full": "Te5 Mo4 S3",
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"formula_anonymous": "A3B4C5",
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"spacegroup": 6
},
{
"id": "jvasp-119184",
"created_at": "2022-09-04T14:38:36.324249Z",
"updated_at": "2022-09-04T14:38:36.324261Z",
"structure_string": "Hf8 Sc4 Ga12\n1.0\n3.889362 -0.000000 0.249950\n-0.015634 3.834811 0.243277\n-0.005665 -0.008071 30.473395\nHf Sc Ga\n8 4 12\ndirect\n0.732551 0.732550 0.534900 Hf\n0.066149 0.066148 0.867704 Hf\n0.981475 0.481475 0.037051 Hf\n0.314581 0.814580 0.370839 Hf\n0.647980 0.147980 0.704040 Hf\n0.935383 0.935382 0.129235 Hf\n0.267601 0.267601 0.464798 Hf\n0.601187 0.601186 0.797629 Hf\n0.518035 0.018034 0.963931 Sc\n0.399233 0.399233 0.201533 Sc\n0.850685 0.350685 0.298632 Sc\n0.184514 0.684512 0.630976 Sc\n0.222002 0.222001 0.555997 Ga\n0.472668 0.972667 0.054665 Ga\n0.805349 0.305349 0.389304 Ga\n0.139027 0.639026 0.721949 Ga\n0.444485 0.444484 0.111031 Ga\n0.777618 0.777617 0.444767 Ga\n0.111225 0.111225 0.777551 Ga\n0.361114 0.861112 0.277775 Ga\n0.694619 0.194619 0.610762 Ga\n0.028219 0.528218 0.943566 Ga\n0.888751 0.888750 0.222500 Ga\n0.555569 0.555568 0.888866 Ga\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ga-Hf-Sc",
"density": 8.930364300094649,
"density_atomic": 0.052802629940406076,
"volume": 454.52281500157846,
"volume_molar": 11.405001544045605,
"formula_full": "Hf8 Sc4 Ga12",
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"formula_anonymous": "AB2C3",
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"spacegroup": 44
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{
"id": "jvasp-54498",
"created_at": "2022-09-04T14:38:36.326671Z",
"updated_at": "2022-09-04T14:38:36.326697Z",
"structure_string": "Na8 Zn4 Cl16\n1.0\n6.423801 -0.000000 0.000000\n0.000000 7.973220 0.000000\n0.000000 0.000000 13.584366\nNa Zn Cl\n8 4 16\ndirect\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.490499 0.750000 0.769895 Na\n0.990499 0.250000 0.730105 Na\n0.009501 0.750000 0.269895 Na\n0.000000 0.000000 0.000000 Na\n0.509501 0.250000 0.230105 Na\n0.000000 0.500000 0.000000 Na\n0.411422 0.250000 0.908198 Zn\n0.911422 0.750000 0.591802 Zn\n0.588578 0.750000 0.091802 Zn\n0.088578 0.250000 0.408198 Zn\n0.237074 0.750000 0.091173 Cl\n0.756122 0.522293 0.666704 Cl\n0.256122 0.022293 0.833296 Cl\n0.243878 0.022293 0.333296 Cl\n0.243878 0.477707 0.333296 Cl\n0.743878 0.977707 0.166704 Cl\n0.265541 0.250000 0.064475 Cl\n0.234459 0.250000 0.564475 Cl\n0.737074 0.250000 0.408827 Cl\n0.762926 0.250000 0.908827 Cl\n0.734459 0.750000 0.935525 Cl\n0.756122 0.977707 0.666704 Cl\n0.765541 0.750000 0.435525 Cl\n0.262926 0.750000 0.591173 Cl\n0.256122 0.477707 0.833296 Cl\n0.743878 0.522293 0.166704 Cl\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Cl-Na-Zn",
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"density_atomic": 0.040243230027427614,
"volume": 695.7692009542154,
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"formula_full": "Na8 Zn4 Cl16",
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"spacegroup": 62
},
{
"id": "jvasp-26919",
"created_at": "2022-09-04T14:38:36.328192Z",
"updated_at": "2022-09-04T14:38:36.328212Z",
"structure_string": "K8 Na4 In4 Sb8\n1.0\n7.022898 -0.000000 -0.000000\n0.000000 10.708398 -1.663289\n-0.000000 0.012551 10.836798\nK Na In Sb\n8 4 4 8\ndirect\n0.750000 0.422939 0.077061 K\n0.250000 0.077061 0.422939 K\n0.250000 0.577061 0.922939 K\n0.750000 0.922939 0.577061 K\n0.778034 0.326856 0.673144 K\n0.278034 0.173144 0.826856 K\n0.221966 0.673144 0.326856 K\n0.721966 0.826856 0.173144 K\n0.000000 0.618830 0.618830 Na\n0.500000 0.881170 0.881170 Na\n0.000000 0.381170 0.381170 Na\n0.500000 0.118830 0.118830 Na\n0.000000 0.132396 0.132396 In\n0.500000 0.367604 0.367604 In\n0.000000 0.867604 0.867604 In\n0.500000 0.632396 0.632396 In\n0.208833 0.892928 0.107072 Sb\n0.750000 0.642186 0.857814 Sb\n0.250000 0.857814 0.642186 Sb\n0.250000 0.357813 0.142187 Sb\n0.750000 0.142187 0.357813 Sb\n0.791167 0.107072 0.892928 Sb\n0.291167 0.392928 0.607072 Sb\n0.708833 0.607072 0.392928 Sb\n",
"nsites": 24,
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"elements": [
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"Sb"
],
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"density": 3.744533088632897,
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"volume": 815.1170244007666,
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"formula_full": "K8 Na4 In4 Sb8",
"formula_reduced": "K2NaInSb2",
"formula_anonymous": "ABC2D2",
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"spacegroup": 64
},
{
"id": "jvasp-38758",
"created_at": "2022-09-04T14:38:36.328661Z",
"updated_at": "2022-09-04T14:38:36.328686Z",
"structure_string": "Li4 Yb8 In4 Ge8\n1.0\n4.377306 -0.000000 0.000000\n0.000000 7.142305 0.000000\n0.000000 0.000000 16.615468\nYb Li In Ge\n8 4 4 8\ndirect\n0.750001 0.985127 0.279536 Yb\n0.250000 0.514874 0.779536 Yb\n0.750001 0.485127 0.220464 Yb\n0.250000 0.014873 0.720464 Yb\n0.750001 0.843156 0.062117 Yb\n0.250000 0.656845 0.562117 Yb\n0.750001 0.343155 0.437883 Yb\n0.250000 0.156845 0.937883 Yb\n0.750001 0.490269 0.933071 Li\n0.250000 0.009732 0.433070 Li\n0.750001 0.990269 0.566930 Li\n0.250000 0.509732 0.066930 Li\n0.750001 0.844610 0.846739 In\n0.250000 0.655391 0.346739 In\n0.750001 0.344610 0.653261 In\n0.250000 0.155391 0.153261 In\n0.750001 0.269405 0.060724 Ge\n0.750001 0.731490 0.684229 Ge\n0.250000 0.768511 0.184229 Ge\n0.750001 0.231489 0.815771 Ge\n0.250000 0.268511 0.315771 Ge\n0.750001 0.769406 0.439276 Ge\n0.250000 0.730595 0.939276 Ge\n0.250000 0.230595 0.560724 Ge\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ge-In-Li-Yb",
"density": 7.839637572138356,
"density_atomic": 0.046201211493805044,
"volume": 519.4668975989531,
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"formula_full": "Li4 Yb8 In4 Ge8",
"formula_reduced": "LiYb2InGe2",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-119186",
"created_at": "2022-09-04T14:38:36.335871Z",
"updated_at": "2022-09-04T14:38:36.335886Z",
"structure_string": "Ga1 H6 N2 F3\n1.0\n4.064977 -0.065058 3.266072\n2.128081 3.464035 3.266072\n-0.076207 -0.041825 6.832909\nGa H N F\n1 6 2 3\ndirect\n0.500000 0.500000 0.500000 Ga\n0.826597 0.826597 0.032736 H\n0.173403 0.173402 0.967264 H\n0.367226 0.957437 0.767910 H\n0.042562 0.632774 0.232090 H\n0.632774 0.042562 0.232090 H\n0.957438 0.367226 0.767910 H\n0.779914 0.779914 0.218387 N\n0.220086 0.220085 0.781613 N\n0.481529 0.481529 0.236184 F\n0.518471 0.518471 0.763816 F\n0.000000 -0.000001 0.500000 F\n",
"nsites": 12,
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"elements": [
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"H",
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],
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"volume": 98.30468927027502,
"volume_molar": 4.933372301280482,
"formula_full": "Ga1 H6 N2 F3",
"formula_reduced": "GaH6N2F3",
"formula_anonymous": "AB2C3D6",
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{
"id": "jvasp-21781",
"created_at": "2022-09-04T14:38:36.337200Z",
"updated_at": "2022-09-04T14:38:36.337222Z",
"structure_string": "Na2 Sm4 Ir2 O12\n1.0\n0.000000 5.466014 -0.002690\n5.945628 0.000000 0.000000\n0.000000 -5.287833 -7.865945\nNa Sm Ir O\n2 4 2 12\ndirect\n-0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.778233 0.078657 0.253505 Sm\n0.221766 0.578658 0.246495 Sm\n0.778233 0.421343 0.753504 Sm\n0.221766 0.921343 0.746495 Sm\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.142837 0.825620 0.444194 O\n0.857162 0.325620 0.055806 O\n0.605931 0.448668 0.234580 O\n0.394068 0.948668 0.265420 O\n0.394068 0.551332 0.765419 O\n0.270333 0.213242 0.930140 O\n0.729667 0.786758 0.069859 O\n0.270333 0.286758 0.430141 O\n0.142837 0.674380 0.944194 O\n0.729667 0.713242 0.569859 O\n0.605931 0.051332 0.734580 O\n0.857162 0.174380 0.555805 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Ir-Na-O-Sm",
"density": 7.947178302971763,
"density_atomic": 0.07821084215223416,
"volume": 255.71902116935183,
"volume_molar": 7.699879702456283,
"formula_full": "Na2 Sm4 Ir2 O12",
"formula_reduced": "NaSm2IrO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-26946",
"created_at": "2022-09-04T14:38:36.342802Z",
"updated_at": "2022-09-04T14:38:36.342831Z",
"structure_string": "Rb4 Li4 H16 N8\n1.0\n3.824168 -0.000000 0.000000\n0.000000 7.738761 0.000000\n0.000000 0.000000 11.401553\nRb Li H N\n4 4 16 8\ndirect\n0.750000 0.872015 0.741381 Rb\n0.250000 0.127985 0.258618 Rb\n0.750000 0.372015 0.758618 Rb\n0.250000 0.627985 0.241382 Rb\n0.750000 0.614413 0.000662 Li\n0.250000 0.385587 0.999338 Li\n0.750000 0.114413 0.499338 Li\n0.250000 0.885587 0.500662 Li\n0.958957 0.405800 0.429648 H\n0.458957 0.594200 0.570352 H\n0.541043 0.905800 0.070352 H\n0.041043 0.094200 0.929648 H\n0.041043 0.594200 0.570352 H\n0.541043 0.405800 0.429648 H\n0.458957 0.094200 0.929648 H\n0.958957 0.905800 0.070352 H\n0.250000 0.741192 0.936911 H\n0.750000 0.258808 0.063089 H\n0.250000 0.241192 0.563088 H\n0.750000 0.758808 0.436911 H\n0.250000 0.624189 0.818599 H\n0.750000 0.375811 0.181401 H\n0.250000 0.124189 0.681401 H\n0.750000 0.875811 0.318599 H\n0.750000 0.885621 0.409009 N\n0.250000 0.114379 0.590991 N\n0.750000 0.385621 0.090991 N\n0.250000 0.614379 0.909009 N\n0.750000 0.840991 0.107403 N\n0.250000 0.159009 0.892597 N\n0.750000 0.340991 0.392597 N\n0.250000 0.659009 0.607403 N\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Li",
"H",
"N"
],
"chemical_system": "H-Li-N-Rb",
"density": 2.44988332081077,
"density_atomic": 0.0948369482729016,
"volume": 337.42123278700626,
"volume_molar": 6.349994247675247,
"formula_full": "Rb4 Li4 H16 N8",
"formula_reduced": "RbLi(H2N)2",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.9029608125,
"spacegroup": 62
}
]
}