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{
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"results": [
{
"id": "mp-1182246",
"created_at": "2022-09-04T14:39:27.830315Z",
"structure_string": "Ba2 Ge6 O16\n1.0\n2.491013 6.615071 0.000000\n-2.491013 6.615071 0.000000\n0.000000 2.441294 9.143156\nBa Ge O\n2 6 16\ndirect\n0.144030 0.855970 0.250000 Ba\n0.855970 0.144030 0.750000 Ba\n0.500000 0.000000 0.500000 Ge\n0.000000 0.500000 0.000000 Ge\n0.040778 0.571994 0.621789 Ge\n0.571994 0.040778 0.121789 Ge\n0.959222 0.428006 0.378211 Ge\n0.428006 0.959222 0.878211 Ge\n0.704224 0.834623 0.310647 O\n0.834623 0.704224 0.810647 O\n0.796182 0.942998 0.527387 O\n0.942998 0.796182 0.027387 O\n0.761583 0.598968 0.572979 O\n0.598968 0.761583 0.072979 O\n0.238417 0.401032 0.427021 O\n0.401032 0.238417 0.927021 O\n0.295776 0.165377 0.689353 O\n0.165377 0.295776 0.189353 O\n0.203818 0.057002 0.472613 O\n0.057002 0.203818 0.972613 O\n0.707595 0.428011 0.353114 O\n0.428011 0.707595 0.853114 O\n0.292405 0.571989 0.646886 O\n0.571989 0.292405 0.146886 O\n",
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{
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"structure_string": "U2 As1 P1\n1.0\n4.019764 0.000000 0.000000\n0.000000 4.019764 0.000000\n0.000000 0.000000 5.683613\nU As P\n2 1 1\ndirect\n0.000000 0.000000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 P\n",
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"formula_full": "U2 As1 P1",
"formula_reduced": "U2AsP",
"formula_anonymous": "ABC2",
"energy": -35.94876915,
"energy_per_atom": -8.9871922875,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:43.666000Z",
"spacegroup": 123
},
{
"id": "mp-1028857",
"created_at": "2022-09-04T14:39:27.826128Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n1.646072 -2.851081 0.000000\n1.646072 2.851081 0.000000\n0.000000 0.000000 37.411139\nMo W Se S\n2 2 6 2\ndirect\n0.000000 0.000000 0.469646 Mo\n0.333333 0.666667 0.281804 Mo\n0.000000 0.000000 0.093915 W\n0.333333 0.666667 0.657558 W\n0.000000 0.000000 0.702899 Se\n0.333333 0.666667 0.048581 Se\n0.333333 0.666667 0.424551 Se\n0.333333 0.666667 0.139257 Se\n0.333333 0.666667 0.514724 Se\n0.000000 0.000000 0.612219 Se\n0.000000 0.000000 0.322785 S\n0.000000 0.000000 0.240808 S\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Mo-S-Se-W",
"density": 5.1897272105915055,
"density_atomic": 0.03417369477860642,
"volume": 351.14728090543775,
"volume_molar": 17.62215294253172,
"formula_full": "Mo2 W2 Se6 S2",
"formula_reduced": "MoWSe3S",
"formula_anonymous": "ABCD3",
"energy": -88.53104493999999,
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"total_magnetization": 9.05e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.078000Z",
"spacegroup": 156
},
{
"id": "mp-1078870",
"created_at": "2022-09-04T14:39:27.823070Z",
"structure_string": "U3 Ga3 Rh3\n1.0\n3.442741 -5.963002 0.000000\n3.442741 5.963002 0.000000\n0.000000 0.000000 4.095422\nU Ga Rh\n3 3 3\ndirect\n0.421397 0.421397 0.500000 U\n0.578603 0.000000 0.500000 U\n0.000000 0.578603 0.500000 U\n0.760529 0.760529 0.000000 Ga\n0.239471 0.000000 0.000000 Ga\n0.000000 0.239471 0.000000 Ga\n0.666667 0.333333 0.000000 Rh\n0.333333 0.666667 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 9,
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"elements": [
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"Ga",
"Rh"
],
"chemical_system": "Ga-Rh-U",
"density": 12.166118848906626,
"density_atomic": 0.05352350532502803,
"volume": 168.150421863187,
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"formula_full": "U3 Ga3 Rh3",
"formula_reduced": "UGaRh",
"formula_anonymous": "ABC",
"energy": -69.93886228,
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"updated_at": "2021-11-28T01:34:29.674000Z",
"spacegroup": 189
},
{
"id": "mp-865857",
"created_at": "2022-09-04T14:39:27.820747Z",
"structure_string": "Yb1 Nb1 Ru2\n1.0\n0.000000 3.221507 3.221507\n3.221507 0.000000 3.221507\n3.221507 3.221507 0.000000\nYb Nb Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Nb\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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"Nb",
"Ru"
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"chemical_system": "Nb-Ru-Yb",
"density": 11.624328333707354,
"density_atomic": 0.05982087450631107,
"volume": 66.86629095631162,
"volume_molar": 10.06695540595059,
"formula_full": "Yb1 Nb1 Ru2",
"formula_reduced": "YbNbRu2",
"formula_anonymous": "ABC2",
"energy": -30.84505434,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.171000Z",
"spacegroup": 225
},
{
"id": "mp-23348",
"created_at": "2022-09-04T14:39:27.817746Z",
"structure_string": "K4 Fe4 Br12\n1.0\n4.066261 0.000000 0.000000\n0.000000 9.526064 0.000000\n0.000000 0.000000 15.077003\nK Fe Br\n4 4 12\ndirect\n0.750000 0.548766 0.825149 K\n0.750000 0.048766 0.674851 K\n0.250000 0.451234 0.174851 K\n0.250000 0.951234 0.325149 K\n0.750000 0.338185 0.450109 Fe\n0.250000 0.161815 0.950109 Fe\n0.250000 0.661815 0.549891 Fe\n0.750000 0.838185 0.049891 Fe\n0.750000 0.236194 0.296379 Br\n0.750000 0.319289 0.007027 Br\n0.250000 0.263806 0.796379 Br\n0.250000 0.519118 0.402702 Br\n0.250000 0.763806 0.703621 Br\n0.750000 0.980882 0.902702 Br\n0.250000 0.019118 0.097298 Br\n0.750000 0.736194 0.203621 Br\n0.250000 0.180711 0.507027 Br\n0.750000 0.819289 0.492973 Br\n0.250000 0.680711 0.992973 Br\n0.750000 0.480882 0.597298 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Fe",
"Br"
],
"chemical_system": "Br-Fe-K",
"density": 3.8061248392049656,
"density_atomic": 0.034245714231547625,
"volume": 584.0146847215037,
"volume_molar": 17.585093186499584,
"formula_full": "K4 Fe4 Br12",
"formula_reduced": "KFeBr3",
"formula_anonymous": "ABC3",
"energy": -83.46428548,
"energy_per_atom": -4.173214274,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:30.588000Z",
"spacegroup": 62
},
{
"id": "mp-1233350",
"created_at": "2022-09-04T14:39:27.812359Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O10\n1.0\n0.000006 0.057324 5.839374\n0.000029 5.845135 0.055720\n-8.409508 2.951157 2.947485\nSr Ca Mn Ga O\n4 1 2 2 10\ndirect\n0.093670 0.600039 0.808317 Sr\n0.906330 0.399961 0.191683 Sr\n0.597939 0.091576 0.808323 Sr\n0.402061 0.908424 0.191677 Sr\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.662315 0.666751 0.499989 Ga\n0.337685 0.333249 0.500011 Ga\n0.258545 0.258496 0.982943 O\n0.248874 0.748874 0.002216 O\n0.751126 0.251126 0.997784 O\n0.741455 0.741504 0.017057 O\n0.699534 0.706848 0.681021 O\n0.300466 0.293152 0.318979 O\n0.119551 0.112076 0.681036 O\n0.880449 0.887924 0.318964 O\n0.328278 0.667493 0.499994 O\n0.671722 0.332507 0.500006 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
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"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O-Sr",
"density": 4.627847510590778,
"density_atomic": 0.06620059834045419,
"volume": 287.0064693718846,
"volume_molar": 9.09680714520062,
"formula_full": "Sr4 Ca1 Mn2 Ga2 O10",
"formula_reduced": "Sr4CaMn2(GaO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -132.32157102,
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"updated_at": "2021-11-28T01:34:39.332000Z",
"spacegroup": 69
},
{
"id": "mp-1238801",
"created_at": "2022-09-04T14:39:27.811645Z",
"structure_string": "Cr4 Cu2 S8\n1.0\n-3.457447 -5.988553 0.000185\n-5.114183 2.952719 0.133081\n0.118467 -0.068098 -5.663537\nCr Cu S\n4 2 8\ndirect\n0.250019 0.500016 0.499990 Cr\n0.749972 0.499988 0.500005 Cr\n0.000032 0.000003 0.500008 Cr\n0.500037 0.000038 0.500000 Cr\n0.000030 0.999995 0.999989 Cu\n0.499986 0.999985 0.000010 Cu\n0.999969 0.326392 0.270163 S\n0.499977 0.326445 0.270167 S\n0.249959 0.823917 0.259985 S\n0.750044 0.823876 0.259976 S\n0.249957 0.176079 0.740004 S\n0.750030 0.176112 0.740033 S\n0.499997 0.673532 0.729852 S\n0.999990 0.673620 0.729819 S\n",
"nsites": 14,
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],
"chemical_system": "Cr-Cu-S",
"density": 4.249971247083776,
"density_atomic": 0.060567466466378665,
"volume": 231.14719529784983,
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"formula_full": "Cr4 Cu2 S8",
"formula_reduced": "Cr2CuS4",
"formula_anonymous": "AB2C4",
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"spacegroup": 10
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{
"id": "mp-1174531",
"created_at": "2022-09-04T14:39:27.807823Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.459860 6.440305 0.000000\n-1.459860 6.440305 0.000000\n0.000000 5.373828 13.387424\nLi Mn Co O\n8 2 4 14\ndirect\n0.708695 0.708695 0.928088 Li\n0.291305 0.291305 0.071912 Li\n0.860917 0.860917 0.208898 Li\n0.139083 0.139083 0.791102 Li\n0.573483 0.573483 0.641502 Li\n0.426517 0.426517 0.358498 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.433447 0.433447 0.861108 Mn\n0.566553 0.566553 0.138892 Mn\n0.143631 0.143631 0.284876 Co\n0.713715 0.713715 0.428553 Co\n0.286285 0.286285 0.571447 Co\n0.856369 0.856369 0.715124 Co\n0.863739 0.863739 0.951933 O\n0.438613 0.438613 0.112094 O\n0.009479 0.009479 0.239295 O\n0.297677 0.297677 0.816242 O\n0.722875 0.722875 0.670972 O\n0.577551 0.577551 0.385323 O\n0.149162 0.149162 0.530016 O\n0.561387 0.561387 0.887906 O\n0.136261 0.136261 0.048067 O\n0.702323 0.702323 0.183758 O\n0.990521 0.990521 0.760705 O\n0.422449 0.422449 0.614677 O\n0.277125 0.277125 0.329028 O\n0.850838 0.850838 0.469984 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 4.1235732857819585,
"density_atomic": 0.11122780659031849,
"volume": 251.7356123287716,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.66829724,
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"spacegroup": 12
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{
"id": "mp-568443",
"created_at": "2022-09-04T14:39:27.806849Z",
"structure_string": "Al4 V2 Cl16\n1.0\n4.075919 8.877933 0.000000\n-4.075919 8.877933 0.000000\n0.000000 7.294415 9.145336\nAl V Cl\n4 2 16\ndirect\n0.326871 0.841623 0.469739 Al\n0.158377 0.673129 0.030261 Al\n0.673129 0.158377 0.530261 Al\n0.841623 0.326871 0.969739 Al\n0.002102 0.997898 0.750000 V\n0.997898 0.002102 0.250000 V\n0.615924 0.692374 0.449243 Cl\n0.384076 0.307626 0.550757 Cl\n0.875632 0.829353 0.011616 Cl\n0.281216 0.842611 0.822483 Cl\n0.124368 0.170647 0.988384 Cl\n0.157389 0.718784 0.677517 Cl\n0.692374 0.615924 0.949243 Cl\n0.718784 0.157390 0.177517 Cl\n0.143096 0.695414 0.213715 Cl\n0.829353 0.875632 0.511616 Cl\n0.856904 0.304586 0.786285 Cl\n0.842610 0.281216 0.322483 Cl\n0.170647 0.124368 0.488384 Cl\n0.304586 0.856904 0.286285 Cl\n0.307626 0.384076 0.050757 Cl\n0.695414 0.143096 0.713715 Cl\n",
"nsites": 22,
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"elements": [
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"density": 1.949552752393784,
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"volume": 661.8614245128144,
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"formula_full": "Al4 V2 Cl16",
"formula_reduced": "Al2VCl8",
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"spacegroup": 15
},
{
"id": "mp-569051",
"created_at": "2022-09-04T14:39:27.805978Z",
"structure_string": "Mg4 H8\n1.0\n4.650326 0.000000 0.000000\n0.000000 4.769075 0.000000\n0.000000 0.000000 4.893208\nMg H\n4 8\ndirect\n0.734233 0.751911 0.969498 Mg\n0.265767 0.751911 0.469498 Mg\n0.734233 0.251911 0.530502 Mg\n0.265767 0.251911 0.030502 Mg\n0.557704 0.030182 0.241218 H\n0.098909 0.356307 0.383840 H\n0.557704 0.530182 0.258782 H\n0.901091 0.856307 0.616160 H\n0.098909 0.856307 0.116160 H\n0.442296 0.530182 0.758782 H\n0.442296 0.030182 0.741218 H\n0.901091 0.356307 0.883840 H\n",
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"volume": 108.52036069384728,
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{
"id": "mp-567645",
"created_at": "2022-09-04T14:39:27.805407Z",
"structure_string": "Ag8 H48 C24 N12 Cl4\n1.0\n9.043541 0.000000 0.000000\n0.000000 9.051577 0.000000\n0.000000 0.000000 13.672225\nAg H C N Cl\n8 48 24 12 4\ndirect\n0.053378 0.861206 0.639520 Ag\n0.428120 0.411288 0.244888 Ag\n0.071880 0.911288 0.244888 Ag\n0.928120 0.088712 0.744888 Ag\n0.946622 0.138794 0.139520 Ag\n0.446622 0.361206 0.639520 Ag\n0.553378 0.638794 0.139520 Ag\n0.571880 0.588712 0.744888 Ag\n0.987812 0.239636 0.390598 H\n0.929096 0.468756 0.607465 H\n0.012188 0.760364 0.890598 H\n0.636841 0.897141 0.958650 H\n0.596761 0.138097 0.540195 H\n0.764116 0.495035 0.536212 H\n0.487812 0.260364 0.890598 H\n0.164885 0.434016 0.526048 H\n0.687442 0.769794 0.449842 H\n0.096761 0.361903 0.040195 H\n0.049103 0.532767 0.799514 H\n0.583152 0.137367 0.363697 H\n0.863159 0.397141 0.958650 H\n0.776782 0.495002 0.359800 H\n0.977424 0.241299 0.521377 H\n0.450897 0.032767 0.799514 H\n0.735884 0.995035 0.536212 H\n0.235884 0.504965 0.036212 H\n0.429096 0.031244 0.107465 H\n0.674192 0.067370 0.895214 H\n0.903239 0.638097 0.540195 H\n0.950897 0.467233 0.299514 H\n0.325808 0.932630 0.395214 H\n0.083152 0.362633 0.863697 H\n0.403239 0.861903 0.040195 H\n0.223218 0.504998 0.859800 H\n0.264116 0.004965 0.036212 H\n0.335115 0.934016 0.526048 H\n0.022576 0.758701 0.021377 H\n0.416848 0.862633 0.863697 H\n0.664885 0.065984 0.026048 H\n0.363159 0.102859 0.458650 H\n0.825808 0.567370 0.895214 H\n0.070904 0.531244 0.107465 H\n0.312558 0.230206 0.949842 H\n0.916848 0.637367 0.363697 H\n0.276782 0.004998 0.859800 H\n0.136841 0.602859 0.458650 H\n0.835115 0.565984 0.026048 H\n0.174192 0.432630 0.395214 H\n0.723218 0.995002 0.359800 H\n0.512188 0.739636 0.390598 H\n0.522576 0.741299 0.521377 H\n0.570904 0.968756 0.607465 H\n0.549103 0.967233 0.299514 H\n0.812558 0.269794 0.449842 H\n0.187442 0.730206 0.949842 H\n0.477424 0.258701 0.021377 H\n0.067926 0.711821 0.953936 C\n0.382801 0.981304 0.041259 C\n0.395646 0.981790 0.862266 C\n0.120861 0.482861 0.458881 C\n0.342231 0.639716 0.232785 C\n0.604354 0.018210 0.362266 C\n0.432074 0.211821 0.953936 C\n0.617199 0.018696 0.541259 C\n0.870435 0.812299 0.195143 C\n0.932074 0.288179 0.453936 C\n0.882801 0.518696 0.541259 C\n0.842231 0.860284 0.732785 C\n0.879139 0.517139 0.958881 C\n0.629565 0.312299 0.195143 C\n0.104354 0.481790 0.862266 C\n0.370435 0.687701 0.695143 C\n0.620861 0.017139 0.958881 C\n0.129565 0.187701 0.695143 C\n0.567926 0.788179 0.453936 C\n0.117199 0.481304 0.041259 C\n0.379139 0.982861 0.458881 C\n0.657769 0.360284 0.732785 C\n0.157769 0.139716 0.232785 C\n0.895646 0.518210 0.362266 C\n0.238166 0.240346 0.246265 N\n0.258039 0.741831 0.671185 N\n0.761834 0.759654 0.746265 N\n0.457992 0.048129 0.954050 N\n0.738166 0.259654 0.746265 N\n0.758039 0.758169 0.171185 N\n0.042008 0.548129 0.954050 N\n0.542008 0.951871 0.454050 N\n0.261834 0.740346 0.246265 N\n0.741961 0.258169 0.171185 N\n0.957992 0.451871 0.454050 N\n0.241961 0.241831 0.671185 N\n0.503849 0.398531 0.456438 Cl\n0.003849 0.101469 0.956438 Cl\n0.996151 0.898531 0.456438 Cl\n0.496151 0.601469 0.956438 Cl\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Ag",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Ag-C-Cl-H-N",
"density": 2.239614795293155,
"density_atomic": 0.08577668816400251,
"volume": 1119.18520118719,
"volume_molar": 7.0207196021439335,
"formula_full": "Ag8 H48 C24 N12 Cl4",
"formula_reduced": "Ag2H12C6N3Cl",
"formula_anonymous": "AB2C3D6E12",
"energy": -525.9351143,
"energy_per_atom": -5.478490773958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -519.1471143,
"band_gap": 3.4426,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.808000Z",
"spacegroup": 33
}
]
}