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{
"id": "mp-1211235",
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"structure_string": "La2 Mg1 Nb1 O6\n1.0\n0.000000 4.019499 4.019499\n4.019499 0.000000 4.019499\n4.019499 4.019499 0.000000\nLa Mg Nb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Nb\n0.750721 0.249279 0.249279 O\n0.249279 0.750721 0.750721 O\n0.249279 0.750721 0.249279 O\n0.750721 0.249279 0.750721 O\n0.249279 0.249279 0.750721 O\n0.750721 0.750721 0.249279 O\n",
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{
"id": "mp-759098",
"created_at": "2022-09-04T14:39:40.344378Z",
"structure_string": "Li8 Mn8 F32\n1.0\n7.610269 0.000000 0.000000\n0.000000 7.645431 0.000000\n0.000000 0.000000 10.064227\nLi Mn F\n8 8 32\ndirect\n0.752281 0.000000 0.771476 Li\n0.190322 0.000000 0.788572 Li\n0.990235 0.000000 0.269645 Li\n0.476037 0.000000 0.294142 Li\n0.976037 0.500000 0.705858 Li\n0.690322 0.500000 0.211428 Li\n0.490235 0.500000 0.730355 Li\n0.252281 0.500000 0.228524 Li\n0.503246 0.753336 0.005839 Mn\n0.255209 0.751651 0.506200 Mn\n0.755209 0.748349 0.493800 Mn\n0.003246 0.746664 0.994161 Mn\n0.003246 0.253336 0.994161 Mn\n0.755209 0.251651 0.493800 Mn\n0.255209 0.248349 0.506200 Mn\n0.503246 0.246664 0.005839 Mn\n0.786540 0.000000 0.575280 F\n0.219018 0.000000 0.592989 F\n0.969480 0.000000 0.073188 F\n0.524938 0.000000 0.097392 F\n0.559656 0.835818 0.842979 F\n0.802452 0.827878 0.326224 F\n0.207970 0.838081 0.340904 F\n0.962482 0.832509 0.824643 F\n0.504067 0.814005 0.462709 F\n0.253216 0.811842 0.962339 F\n0.753216 0.688158 0.037661 F\n0.004067 0.685995 0.537291 F\n0.462482 0.667491 0.175357 F\n0.707970 0.661919 0.659096 F\n0.302452 0.672122 0.673776 F\n0.059656 0.664182 0.157021 F\n0.719018 0.500000 0.407011 F\n0.469480 0.500000 0.926812 F\n0.024938 0.500000 0.902608 F\n0.286540 0.500000 0.424720 F\n0.059656 0.335818 0.157021 F\n0.302452 0.327878 0.673776 F\n0.707970 0.338081 0.659096 F\n0.462482 0.332509 0.175357 F\n0.004067 0.314005 0.537291 F\n0.753216 0.311842 0.037661 F\n0.253216 0.188158 0.962339 F\n0.504067 0.185995 0.462709 F\n0.962482 0.167491 0.824643 F\n0.207970 0.161919 0.340904 F\n0.802452 0.172122 0.326224 F\n0.559656 0.164182 0.842979 F\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "F-Li-Mn",
"density": 3.1277701248814207,
"density_atomic": 0.08197073559338304,
"volume": 585.5748353669127,
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"formula_full": "Li8 Mn8 F32",
"formula_reduced": "LiMnF4",
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"energy": -287.52082678,
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"energy_uncorrected": -259.39282678,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:31.430000Z",
"spacegroup": 31
},
{
"id": "mp-1177640",
"created_at": "2022-09-04T14:39:38.043151Z",
"structure_string": "Li3 Mn2 Si2 O8\n1.0\n5.276603 0.014315 0.042488\n0.281472 5.267212 0.040711\n0.050082 0.045364 6.577206\nLi Mn Si O\n3 2 2 8\ndirect\n0.189643 0.194366 0.751982 Li\n0.687063 0.312883 0.000038 Li\n0.805745 0.810440 0.247944 Li\n0.191635 0.172869 0.263660 Mn\n0.827066 0.808378 0.736387 Mn\n0.322909 0.677172 0.999932 Si\n0.669302 0.330721 0.499979 Si\n0.183336 0.809738 0.198918 O\n0.190480 0.816639 0.801373 O\n0.291820 0.365451 0.005171 O\n0.365321 0.279720 0.505834 O\n0.634428 0.708075 0.994928 O\n0.720150 0.634594 0.494038 O\n0.797733 0.199273 0.290816 O\n0.800669 0.202383 0.708999 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.8609391414483687,
"density_atomic": 0.08207785409539549,
"volume": 182.75331592570828,
"volume_molar": 7.3371079524091005,
"formula_full": "Li3 Mn2 Si2 O8",
"formula_reduced": "Li3Mn2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -113.34255955,
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"energy_uncorrected": -104.51055955,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:42.008000Z",
"spacegroup": 5
},
{
"id": "mp-1016843",
"created_at": "2022-09-04T14:39:35.903358Z",
"structure_string": "Mg1 Os1 O3\n1.0\n3.916779 0.000000 0.000000\n0.000000 3.916779 0.000000\n0.000000 0.000000 3.916779\nMg Os O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Os",
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],
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"density": 7.25514550317498,
"density_atomic": 0.0832113947293135,
"volume": 60.0879244515128,
"volume_molar": 7.237158780465117,
"formula_full": "Mg1 Os1 O3",
"formula_reduced": "MgOsO3",
"formula_anonymous": "ABC3",
"energy": -34.56526123,
"energy_per_atom": -6.9130522459999995,
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"energy_uncorrected": -32.50426123,
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"updated_at": "2021-11-28T01:34:29.749000Z",
"spacegroup": 221
},
{
"id": "mp-1213208",
"created_at": "2022-09-04T14:39:38.045274Z",
"structure_string": "Er10 Bi2 Pd4\n1.0\n-3.872434 3.872434 6.914772\n3.872434 -3.872434 6.914772\n3.872434 3.872434 -6.914772\nEr Bi Pd\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.000000 Er\n0.794560 0.294560 0.811461 Er\n0.205440 0.705440 0.188539 Er\n0.483099 0.983099 0.188539 Er\n0.294560 0.483099 0.500000 Er\n0.016901 0.205440 0.500000 Er\n0.516901 0.016901 0.811461 Er\n0.705440 0.516901 0.500000 Er\n0.983099 0.794560 0.500000 Er\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n0.138156 0.638156 0.776312 Pd\n0.861844 0.361844 0.223688 Pd\n0.638156 0.861844 0.500000 Pd\n0.361844 0.138156 0.500000 Pd\n",
"nsites": 16,
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"elements": [
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"Bi",
"Pd"
],
"chemical_system": "Bi-Er-Pd",
"density": 10.07380793149523,
"density_atomic": 0.0385757232594934,
"volume": 414.7686329137701,
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"formula_full": "Er10 Bi2 Pd4",
"formula_reduced": "Er5BiPd2",
"formula_anonymous": "AB2C5",
"energy": -85.43046665,
"energy_per_atom": -5.339404165625,
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"updated_at": "2021-11-28T01:34:29.741000Z",
"spacegroup": 140
},
{
"id": "mp-1178384",
"created_at": "2022-09-04T14:39:38.046491Z",
"structure_string": "Eu4 Ni2 O8\n1.0\n2.692983 -6.112327 0.000000\n2.692983 6.112327 0.000000\n0.000000 0.000000 5.397043\nEu Ni O\n4 2 8\ndirect\n0.359896 0.640104 0.992241 Eu\n0.140104 0.859896 0.492241 Eu\n0.859896 0.140104 0.507759 Eu\n0.640104 0.359896 0.007759 Eu\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.755693 0.744307 0.750000 O\n0.744307 0.755693 0.250000 O\n0.327332 0.672668 0.520571 O\n0.172668 0.827332 0.020571 O\n0.827332 0.172668 0.979429 O\n0.672668 0.327332 0.479429 O\n0.244307 0.255693 0.250000 O\n0.255693 0.244307 0.750000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Eu-Ni-O",
"density": 7.974311940848836,
"density_atomic": 0.07879560050531086,
"volume": 177.67489441312645,
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"formula_full": "Eu4 Ni2 O8",
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"formula_anonymous": "AB2C4",
"energy": -127.59218891,
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"spacegroup": 64
},
{
"id": "mp-1208954",
"created_at": "2022-09-04T14:39:38.049332Z",
"structure_string": "Sm2 Mn1 Sb2 O1\n1.0\n3.412099 0.000000 0.000000\n0.000000 3.412099 0.000000\n0.000000 0.000000 16.221898\nSm Mn Sb O\n2 1 2 1\ndirect\n0.500000 0.500000 0.627600 Sm\n0.500000 0.500000 0.372400 Sm\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.166915 Sb\n0.500000 0.500000 0.833085 Sb\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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],
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"density_atomic": 0.031769204271861494,
"volume": 188.86214299406606,
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"formula_full": "Sm2 Mn1 Sb2 O1",
"formula_reduced": "Sm2MnSb2O",
"formula_anonymous": "ABC2D2",
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},
{
"id": "mp-1245152",
"created_at": "2022-09-04T14:39:44.402159Z",
"structure_string": "Al100\n1.0\n12.271583 -0.270045 -0.260587\n-0.260058 12.094109 -0.644981\n-0.253048 -0.661060 11.882502\nAl\n100\ndirect\n0.100790 0.757599 0.283118 Al\n0.365682 0.118487 0.313854 Al\n0.605608 0.532973 0.617310 Al\n0.517286 0.938473 0.903441 Al\n0.797080 0.236834 0.984503 Al\n0.743126 0.851245 0.030550 Al\n0.944013 0.300748 0.377924 Al\n0.487567 0.126633 0.718097 Al\n0.015966 0.499685 0.272669 Al\n0.071995 0.088031 0.983031 Al\n0.201834 0.261276 0.908226 Al\n0.712173 0.549718 0.158679 Al\n0.718209 0.643727 0.862664 Al\n0.309102 0.294013 0.460353 Al\n0.134729 0.076537 0.760537 Al\n0.562313 0.665337 0.026281 Al\n0.150654 0.437885 0.428310 Al\n0.200812 0.379109 0.690213 Al\n0.730540 0.993934 0.263585 Al\n0.989322 0.250982 0.137997 Al\n0.461496 0.710943 0.574266 Al\n0.623443 0.314616 0.714555 Al\n0.199076 0.914392 0.898652 Al\n0.354326 0.350658 0.254956 Al\n0.100358 0.240313 0.526485 Al\n0.710505 0.435661 0.946747 Al\n0.884859 0.041692 0.096273 Al\n0.169727 0.037835 0.426370 Al\n0.974486 0.078864 0.585884 Al\n0.323443 0.552838 0.816156 Al\n0.405383 0.528995 0.417856 Al\n0.407485 0.731330 0.190467 Al\n0.791257 0.142864 0.460899 Al\n0.273699 0.747951 0.734605 Al\n0.373756 0.764854 0.955686 Al\n0.681022 0.762427 0.219667 Al\n0.250883 0.178314 0.108796 Al\n0.567560 0.249109 0.932122 Al\n0.868501 0.669178 0.051229 Al\n0.786713 0.213697 0.221173 Al\n0.179486 0.884197 0.583299 Al\n0.402400 0.363531 0.035800 Al\n0.781772 0.974314 0.626490 Al\n0.073906 0.601726 0.089123 Al\n0.555424 0.912916 0.669609 Al\n0.998635 0.863411 0.002465 Al\n0.241732 0.568257 0.264438 Al\n0.567256 0.386762 0.407273 Al\n0.870035 0.658312 0.325640 Al\n0.971391 0.374422 0.664180 Al\n0.992353 0.901033 0.710624 Al\n0.497438 0.206816 0.518965 Al\n0.098923 0.670119 0.481196 Al\n0.620197 0.342069 0.156720 Al\n0.689053 0.740423 0.607574 Al\n0.519204 0.718649 0.794577 Al\n0.900682 0.438964 0.077135 Al\n0.423909 0.416967 0.624137 Al\n0.297728 0.902761 0.291513 Al\n0.386004 0.968448 0.508154 Al\n0.118599 0.996279 0.186034 Al\n0.474168 0.161371 0.120848 Al\n0.128111 0.693979 0.893049 Al\n0.886303 0.047056 0.855694 Al\n0.305058 0.566572 0.042959 Al\n0.677283 0.087015 0.809260 Al\n0.520975 0.821007 0.381832 Al\n0.339776 0.972594 0.084482 Al\n0.300590 0.741595 0.426418 Al\n0.344052 0.956331 0.733107 Al\n0.820380 0.212276 0.699981 Al\n0.909564 0.503697 0.865656 Al\n0.817429 0.551530 0.672567 Al\n0.730503 0.864735 0.811103 Al\n0.907054 0.854605 0.218976 Al\n0.540615 0.911312 0.141829 Al\n0.608608 0.015106 0.478625 Al\n0.917559 0.728716 0.816800 Al\n0.268532 0.568874 0.588061 Al\n0.125909 0.465256 0.896159 Al\n0.145376 0.222697 0.300384 Al\n0.204132 0.790775 0.096247 Al\n0.385699 0.310606 0.807146 Al\n0.064154 0.588561 0.690254 Al\n0.935110 0.507950 0.488713 Al\n0.765704 0.841550 0.425735 Al\n0.903616 0.723863 0.572945 Al\n0.363459 0.111867 0.911780 Al\n0.631261 0.622173 0.393632 Al\n0.491392 0.528266 0.201682 Al\n0.991026 0.880310 0.449245 Al\n0.983097 0.272511 0.870581 Al\n0.757741 0.356920 0.539318 Al\n0.592891 0.170311 0.317999 Al\n0.664686 0.069426 0.044268 Al\n0.775464 0.435253 0.327305 Al\n0.531420 0.493857 0.838653 Al\n0.955577 0.069459 0.333110 Al\n0.285200 0.154535 0.628745 Al\n0.168304 0.391094 0.113497 Al\n",
"nsites": 100,
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"volume": 1756.57492047417,
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"formula_full": "Al100",
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{
"id": "mp-753775",
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"structure_string": "Ba1 Ca1 I4\n1.0\n5.699787 0.000000 0.000000\n0.000000 5.719224 0.000000\n0.000000 0.000000 8.186859\nBa Ca I\n1 1 4\ndirect\n0.000000 0.490241 0.500000 Ba\n0.500000 0.002659 0.000000 Ca\n0.500000 0.498745 0.766189 I\n0.000000 0.994190 0.762524 I\n0.500000 0.498745 0.233811 I\n0.000000 0.994190 0.237476 I\n",
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{
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"created_at": "2022-09-04T14:39:37.672153Z",
"structure_string": "Ce3 Ga6 Ni9\n1.0\n4.410435 -7.639097 0.000000\n4.410435 7.639097 0.000000\n0.000000 0.000000 4.143692\nCe Ga Ni\n3 6 9\ndirect\n0.666667 0.333333 0.500000 Ce\n0.333333 0.666667 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.490259 0.490259 0.000000 Ga\n0.509741 0.000000 0.000000 Ga\n0.000000 0.509741 0.000000 Ga\n0.721539 0.721539 0.500000 Ga\n0.278461 0.000000 0.500000 Ga\n0.000000 0.278461 0.500000 Ga\n0.822602 0.187826 0.000000 Ni\n0.812174 0.634776 0.000000 Ni\n0.365224 0.177398 0.000000 Ni\n0.187826 0.822602 0.000000 Ni\n0.634776 0.812174 0.000000 Ni\n0.177398 0.365224 0.000000 Ni\n0.291187 0.291187 0.500000 Ni\n0.708813 0.000000 0.500000 Ni\n0.000000 0.708813 0.500000 Ni\n",
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"elements": [
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"Ga",
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],
"chemical_system": "Ce-Ga-Ni",
"density": 8.129304273420857,
"density_atomic": 0.06446612886031365,
"volume": 279.21639344907334,
"volume_molar": 9.34155791027701,
"formula_full": "Ce3 Ga6 Ni9",
"formula_reduced": "CeGa2Ni3",
"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:34:41.463000Z",
"spacegroup": 189
},
{
"id": "mp-1094179",
"created_at": "2022-09-04T14:39:35.032133Z",
"structure_string": "La2 Mg4\n1.0\n3.035580 -5.053110 0.000000\n3.035580 5.053110 0.000000\n0.000000 0.000000 5.538973\nLa Mg\n2 4\ndirect\n0.680891 0.680891 0.750000 La\n0.319109 0.319109 0.250000 La\n0.989284 0.325661 0.750000 Mg\n0.325661 0.989284 0.750000 Mg\n0.674339 0.010716 0.250000 Mg\n0.010716 0.674339 0.250000 Mg\n",
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"formula_full": "La2 Mg4",
"formula_reduced": "LaMg2",
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"updated_at": "2021-11-28T01:34:24.461000Z",
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},
{
"id": "mp-1222549",
"created_at": "2022-09-04T14:39:41.556974Z",
"structure_string": "Li18 Ag8\n1.0\n0.000000 6.795073 6.866060\n4.826143 0.000000 6.866060\n4.826143 6.795073 0.000000\nLi Ag\n18 8\ndirect\n0.228898 0.991047 0.771102 Li\n0.008953 0.771102 0.991047 Li\n0.770004 0.229996 0.991479 Li\n0.008521 0.991479 0.229996 Li\n0.346683 0.287623 0.653317 Li\n0.339356 0.002932 0.368799 Li\n0.631201 0.711086 0.660644 Li\n0.712377 0.653317 0.287623 Li\n0.288914 0.368799 0.002932 Li\n0.997068 0.660644 0.711086 Li\n0.651001 0.348999 0.718861 Li\n0.643586 0.633699 0.004058 Li\n0.366302 0.356414 0.281342 Li\n0.281139 0.718861 0.348999 Li\n0.718658 0.004058 0.633698 Li\n0.995942 0.281342 0.356414 Li\n0.668370 0.000682 0.331630 Li\n0.999318 0.331630 0.000682 Li\n0.341951 0.658049 0.001285 Ag\n0.998715 0.001285 0.658049 Ag\n0.348775 0.009647 0.996049 Ag\n0.003951 0.354470 0.651225 Ag\n0.359389 0.640611 0.640611 Ag\n0.645530 0.996049 0.009647 Ag\n0.990353 0.651225 0.354470 Ag\n0.655045 0.344955 0.344955 Ag\n",
"nsites": 26,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ag-Li",
"density": 3.642696349102702,
"density_atomic": 0.057735302454985815,
"volume": 450.33106079718357,
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"formula_full": "Li18 Ag8",
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"updated_at": "2021-11-28T01:34:31.749000Z",
"spacegroup": 42
}
]
}