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{
"id": "mp-505418",
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"structure_string": "Cs4 Dy4 I12\n1.0\n8.428655 0.000000 0.000000\n0.000000 8.683553 0.000000\n0.000000 0.000000 12.186846\nCs Dy I\n4 4 12\ndirect\n0.982170 0.944234 0.250000 Cs\n0.482170 0.555766 0.750000 Cs\n0.517830 0.444234 0.250000 Cs\n0.017830 0.055766 0.750000 Cs\n0.500000 0.000000 0.000000 Dy\n0.000000 0.500000 0.000000 Dy\n0.000000 0.500000 0.500000 Dy\n0.500000 0.000000 0.500000 Dy\n0.039004 0.496540 0.250000 I\n0.539004 0.003460 0.750000 I\n0.460996 0.996540 0.250000 I\n0.960996 0.503460 0.750000 I\n0.784685 0.217216 0.019743 I\n0.284685 0.282784 0.980257 I\n0.715315 0.717216 0.480257 I\n0.215315 0.782784 0.519743 I\n0.215315 0.782784 0.980257 I\n0.715315 0.717216 0.019743 I\n0.284685 0.282784 0.519743 I\n0.784685 0.217216 0.480257 I\n",
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{
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{
"id": "mp-1216598",
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"structure_string": "Tm2 Cu1 O4\n1.0\n0.000000 2.721592 5.764503\n2.715084 0.000000 5.764503\n2.715084 2.721592 0.000000\nTm Cu O\n2 1 4\ndirect\n0.651407 0.655005 0.344995 Tm\n0.344995 0.348593 0.651407 Tm\n0.024739 0.975261 0.024739 Cu\n0.750267 0.749733 0.750267 O\n0.250267 0.249733 0.250267 O\n0.042261 0.957739 0.527064 O\n0.527064 0.472936 0.042261 O\n",
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{
"id": "mp-673092",
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"structure_string": "Li4 Sn1 P6 O18\n1.0\n7.303717 0.000000 0.000000\n-1.035983 7.421817 0.000000\n-1.944714 -3.358675 6.517898\nLi Sn P O\n4 1 6 18\ndirect\n0.501565 0.502328 0.988321 Li\n0.147092 0.362715 0.590388 Li\n0.857108 0.630479 0.443452 Li\n0.147131 0.723816 0.881042 Li\n0.920820 0.199566 0.053872 Sn\n0.757615 0.350217 0.671498 P\n0.230903 0.011743 0.687959 P\n0.505341 0.228389 0.257718 P\n0.761190 0.988843 0.337050 P\n0.229324 0.675269 0.326640 P\n0.493985 0.768344 0.728914 P\n0.555655 0.011542 0.214133 O\n0.289458 0.189812 0.161557 O\n0.652040 0.349297 0.210027 O\n0.722832 0.397300 0.868601 O\n0.929441 0.480213 0.662478 O\n0.066555 0.527290 0.332417 O\n0.442452 0.985749 0.793153 O\n0.711104 0.813052 0.823575 O\n0.932004 0.108743 0.312263 O\n0.773071 0.115252 0.573770 O\n0.255511 0.233204 0.752544 O\n0.555553 0.330081 0.505310 O\n0.246393 0.639526 0.124589 O\n0.211391 0.902581 0.445475 O\n0.738253 0.771136 0.282214 O\n0.358640 0.632725 0.773473 O\n0.072268 0.886719 0.716466 O\n0.435303 0.684072 0.481103 O\n",
"nsites": 29,
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],
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"formula_full": "Li4 Sn1 P6 O18",
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{
"id": "mp-1209720",
"created_at": "2022-09-04T14:48:24.859135Z",
"structure_string": "Pr16 Mg4 Ir4\n1.0\n0.000000 7.150304 7.150304\n7.150304 0.000000 7.150304\n7.150304 7.150304 0.000000\nPr Mg Ir\n16 4 4\ndirect\n0.345345 0.345345 0.345345 Pr\n0.345345 0.345345 0.963966 Pr\n0.345345 0.963966 0.345345 Pr\n0.963966 0.345345 0.345345 Pr\n0.812283 0.187717 0.187717 Pr\n0.187717 0.812283 0.812283 Pr\n0.187717 0.812283 0.187717 Pr\n0.812283 0.187717 0.812283 Pr\n0.187717 0.187717 0.812283 Pr\n0.812283 0.812283 0.187717 Pr\n0.937734 0.562266 0.562266 Pr\n0.562266 0.937734 0.937734 Pr\n0.562266 0.937734 0.562266 Pr\n0.937734 0.562266 0.937734 Pr\n0.562266 0.562266 0.937734 Pr\n0.937734 0.937734 0.562266 Pr\n0.578830 0.578830 0.578830 Mg\n0.578830 0.578830 0.263510 Mg\n0.578830 0.263510 0.578830 Mg\n0.263510 0.578830 0.578830 Mg\n0.141158 0.141158 0.141158 Ir\n0.141158 0.141158 0.576526 Ir\n0.141158 0.576526 0.141158 Ir\n0.576526 0.141158 0.141158 Ir\n",
"nsites": 24,
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"elements": [
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],
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"density": 7.087370454400432,
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"formula_full": "Pr16 Mg4 Ir4",
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"spacegroup": 216
},
{
"id": "mp-1215427",
"created_at": "2022-09-04T14:48:23.222916Z",
"structure_string": "Zn1 Cd1 Se2\n1.0\n0.000000 3.471478 3.471478\n3.471478 0.000000 3.471478\n3.471478 3.471478 0.000000\nZn Cd Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Se\n0.750000 0.750000 0.750000 Se\n",
"nsites": 4,
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{
"id": "mp-23495",
"created_at": "2022-09-04T14:48:19.850307Z",
"structure_string": "K4 Zn2 Br8\n1.0\n7.633479 0.000000 0.000000\n0.000000 7.363811 0.000000\n0.000000 3.016455 8.825091\nK Zn Br\n4 2 8\ndirect\n0.750000 0.221427 0.574085 K\n0.250000 0.778573 0.425915 K\n0.750000 0.294340 0.044647 K\n0.250000 0.705660 0.955353 K\n0.750000 0.718053 0.206131 Zn\n0.250000 0.281947 0.793869 Zn\n0.750000 0.893122 0.935207 Br\n0.250000 0.106878 0.064793 Br\n0.750000 0.925222 0.362792 Br\n0.250000 0.074778 0.637208 Br\n0.000790 0.499759 0.266399 Br\n0.500790 0.500241 0.733601 Br\n0.999210 0.500241 0.733601 Br\n0.499210 0.499759 0.266399 Br\n",
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"volume": 496.07157299243215,
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"spacegroup": 11
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{
"id": "mp-1221493",
"created_at": "2022-09-04T14:48:18.945007Z",
"structure_string": "Na4 Cu8 P4 Cl2 O18\n1.0\n5.231672 -6.818538 0.000000\n5.231672 6.818538 0.000000\n0.000000 0.000000 6.527483\nNa Cu P Cl O\n4 8 4 2 18\ndirect\n0.305182 0.694818 0.000000 Na\n0.305182 0.694818 0.500000 Na\n0.694818 0.305182 0.000000 Na\n0.694818 0.305182 0.500000 Na\n0.687481 0.915230 0.250000 Cu\n0.084770 0.312519 0.750000 Cu\n0.312519 0.084770 0.750000 Cu\n0.915230 0.687481 0.250000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.377108 0.377108 0.250000 Cu\n0.622892 0.622892 0.750000 Cu\n0.368693 0.036792 0.250000 P\n0.963208 0.631307 0.750000 P\n0.631307 0.963208 0.750000 P\n0.036792 0.368693 0.250000 P\n0.600438 0.600438 0.250000 Cl\n0.399562 0.399562 0.750000 Cl\n0.261732 0.013852 0.443998 O\n0.986148 0.738268 0.556002 O\n0.261732 0.013852 0.056002 O\n0.986148 0.738268 0.943998 O\n0.738268 0.986148 0.556002 O\n0.013852 0.261732 0.443998 O\n0.738268 0.986148 0.943998 O\n0.013852 0.261732 0.056002 O\n0.458542 0.900540 0.250000 O\n0.099460 0.541458 0.750000 O\n0.541458 0.099460 0.750000 O\n0.900540 0.458542 0.250000 O\n0.491234 0.207152 0.250000 O\n0.792848 0.508766 0.750000 O\n0.508766 0.792848 0.750000 O\n0.207152 0.491234 0.250000 O\n0.911813 0.911813 0.250000 O\n0.088187 0.088187 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:48:25.593787Z",
"structure_string": "Li4 Fe1 P6 H8 O22\n1.0\n6.977122 0.000000 0.000000\n0.517534 7.469157 0.000000\n2.027027 0.622596 8.323579\nLi Fe P H O\n4 1 6 8 22\ndirect\n0.927436 0.648390 0.418751 Li\n0.683719 0.553734 0.758765 Li\n0.316281 0.446266 0.241235 Li\n0.072564 0.351610 0.581249 Li\n0.000000 0.000000 0.000000 Fe\n0.779664 0.979279 0.694073 P\n0.557122 0.789370 0.167493 P\n0.343579 0.709357 0.493296 P\n0.656421 0.290643 0.506704 P\n0.442878 0.210630 0.832507 P\n0.220336 0.020721 0.305927 P\n0.264722 0.761329 0.812095 H\n0.275467 0.731317 0.994309 H\n0.976886 0.614143 0.120011 H\n0.036933 0.586638 0.816596 H\n0.963067 0.413362 0.183404 H\n0.023114 0.385857 0.879989 H\n0.724533 0.268683 0.005691 H\n0.735278 0.238671 0.187905 H\n0.438522 0.983394 0.187799 O\n0.245992 0.910097 0.472836 O\n0.804297 0.785080 0.661709 O\n0.068968 0.933605 0.242241 O\n0.767957 0.820002 0.086009 O\n0.182991 0.773102 0.924384 O\n0.548679 0.720879 0.355086 O\n0.397847 0.683050 0.651670 O\n0.448032 0.659784 0.099817 O\n0.982891 0.474372 0.800730 O\n0.210757 0.577315 0.451928 O\n0.789243 0.422685 0.548072 O\n0.017109 0.525628 0.199270 O\n0.551968 0.340216 0.900183 O\n0.602153 0.316950 0.348330 O\n0.451321 0.279121 0.644914 O\n0.817009 0.226898 0.075616 O\n0.232043 0.179998 0.913991 O\n0.931032 0.066395 0.757759 O\n0.195703 0.214920 0.338291 O\n0.754008 0.089903 0.527164 O\n0.561478 0.016606 0.812201 O\n",
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{
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"created_at": "2022-09-04T14:48:26.974755Z",
"structure_string": "Mg149 Mo1\n1.0\n13.764174 -7.946752 0.000000\n-0.000000 15.893505 -0.000000\n-0.000000 0.000000 15.621470\nMg Mo\n149 1\ndirect\n0.397335 0.000492 -0.000000 Mg\n0.603156 0.000492 -0.000000 Mg\n0.191317 0.000774 -0.000000 Mg\n0.809458 0.000775 -0.000000 Mg\n0.999225 0.190544 -0.000000 Mg\n0.191317 0.190543 -0.000000 Mg\n0.599745 0.199490 -0.000000 Mg\n0.800472 0.199528 -0.000000 Mg\n0.399057 0.199529 -0.000000 Mg\n0.397335 0.396844 -0.000000 Mg\n0.999508 0.396844 -0.000000 Mg\n0.198903 0.397807 -0.000000 Mg\n0.599745 0.400255 -0.000000 Mg\n0.800510 0.400255 -0.000000 Mg\n0.400182 0.599818 -0.000000 Mg\n0.199636 0.599818 -0.000000 Mg\n0.800472 0.600943 -0.000000 Mg\n0.999508 0.602665 -0.000000 Mg\n0.603156 0.602665 -0.000000 Mg\n0.400182 0.800364 -0.000000 Mg\n0.198903 0.801096 -0.000000 Mg\n0.602193 0.801097 -0.000000 Mg\n0.999225 0.808683 -0.000000 Mg\n0.809458 0.808683 -0.000000 Mg\n0.063770 0.127541 0.158029 Mg\n0.063770 0.936229 0.158029 Mg\n0.872459 0.936230 0.158029 Mg\n0.265366 0.332046 0.165905 Mg\n0.066680 0.332046 0.165905 Mg\n0.667953 0.734634 0.165905 Mg\n0.066680 0.734634 0.165905 Mg\n0.667953 0.933319 0.165905 Mg\n0.265366 0.933320 0.165905 Mg\n0.466648 0.533351 0.166132 Mg\n0.066703 0.533352 0.166132 Mg\n0.466648 0.933297 0.166132 Mg\n0.266606 0.533212 0.166433 Mg\n0.266606 0.733394 0.166433 Mg\n0.466787 0.733394 0.166433 Mg\n0.865898 0.134101 0.166364 Mg\n0.268202 0.134101 0.166364 Mg\n0.865898 0.731798 0.166364 Mg\n0.466787 0.133551 0.166781 Mg\n0.666764 0.133551 0.166781 Mg\n0.466787 0.333236 0.166781 Mg\n0.866448 0.333236 0.166781 Mg\n0.866448 0.533212 0.166781 Mg\n0.666764 0.533213 0.166781 Mg\n0.666667 0.333333 0.166493 Mg\n0.800799 0.999647 0.330895 Mg\n0.198848 0.999648 0.330895 Mg\n0.198848 0.199201 0.330895 Mg\n0.000353 0.199201 0.330895 Mg\n0.000353 0.801152 0.330895 Mg\n0.800799 0.801152 0.330895 Mg\n-0.000000 -0.000000 0.332863 Mg\n0.399399 0.999870 0.332735 Mg\n0.600472 0.999870 0.332735 Mg\n0.000130 0.399528 0.332735 Mg\n0.399399 0.399528 0.332735 Mg\n0.600472 0.600601 0.332735 Mg\n0.000130 0.600602 0.332735 Mg\n0.200127 0.400253 0.333382 Mg\n0.200127 0.799874 0.333382 Mg\n0.599747 0.799874 0.333382 Mg\n0.599854 0.199708 0.333420 Mg\n0.800292 0.400146 0.333420 Mg\n0.599854 0.400146 0.333420 Mg\n0.400003 0.200002 0.333641 Mg\n0.799999 0.200002 0.333641 Mg\n0.799999 0.599997 0.333641 Mg\n0.400014 0.599985 0.333449 Mg\n0.199971 0.599986 0.333449 Mg\n0.400014 0.800030 0.333449 Mg\n0.266083 0.133042 0.500000 Mg\n0.866958 0.133042 0.500000 Mg\n0.066582 0.133162 0.500000 Mg\n0.667026 0.133833 0.500000 Mg\n0.466807 0.133833 0.500000 Mg\n0.066318 0.332689 0.500000 Mg\n0.266371 0.332689 0.500000 Mg\n0.466807 0.332974 0.500000 Mg\n0.866167 0.332974 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266355 0.532711 0.500000 Mg\n0.467185 0.532816 0.500000 Mg\n0.065630 0.532816 0.500000 Mg\n0.667026 0.533192 0.500000 Mg\n0.866167 0.533192 0.500000 Mg\n0.266355 0.733645 0.500000 Mg\n0.467289 0.733645 0.500000 Mg\n0.667311 0.733629 0.500000 Mg\n0.066318 0.733629 0.500000 Mg\n0.866958 0.733917 0.500000 Mg\n0.866838 0.933419 0.500000 Mg\n0.066582 0.933419 0.500000 Mg\n0.266371 0.933682 0.500000 Mg\n0.667311 0.933682 0.500000 Mg\n0.467185 0.934370 0.500000 Mg\n0.400003 0.200002 0.666358 Mg\n0.799999 0.200002 0.666358 Mg\n0.799999 0.599997 0.666358 Mg\n0.400014 0.599985 0.666551 Mg\n0.199971 0.599986 0.666551 Mg\n0.400014 0.800030 0.666551 Mg\n0.599854 0.199708 0.666580 Mg\n0.800292 0.400146 0.666580 Mg\n0.599854 0.400146 0.666580 Mg\n0.200127 0.400253 0.666617 Mg\n0.200127 0.799874 0.666617 Mg\n0.599747 0.799874 0.666617 Mg\n0.399399 0.999870 0.667265 Mg\n0.600472 0.999870 0.667265 Mg\n0.000130 0.399528 0.667265 Mg\n0.399399 0.399528 0.667265 Mg\n0.600472 0.600601 0.667265 Mg\n0.000130 0.600602 0.667265 Mg\n-0.000000 -0.000000 0.667137 Mg\n0.800799 0.999647 0.669105 Mg\n0.198848 0.999648 0.669105 Mg\n0.198848 0.199201 0.669105 Mg\n0.000353 0.199201 0.669105 Mg\n0.000353 0.801152 0.669105 Mg\n0.800799 0.801152 0.669105 Mg\n0.666667 0.333333 0.833507 Mg\n0.466787 0.133551 0.833219 Mg\n0.666764 0.133551 0.833219 Mg\n0.466787 0.333236 0.833219 Mg\n0.866448 0.333236 0.833219 Mg\n0.866448 0.533212 0.833219 Mg\n0.666764 0.533213 0.833219 Mg\n0.865898 0.134101 0.833636 Mg\n0.268202 0.134101 0.833636 Mg\n0.865898 0.731798 0.833636 Mg\n0.266606 0.533212 0.833568 Mg\n0.266606 0.733394 0.833568 Mg\n0.466787 0.733394 0.833568 Mg\n0.466648 0.533351 0.833867 Mg\n0.066703 0.533352 0.833867 Mg\n0.466648 0.933297 0.833867 Mg\n0.265366 0.332046 0.834095 Mg\n0.066680 0.332046 0.834095 Mg\n0.667953 0.734634 0.834095 Mg\n0.066680 0.734634 0.834095 Mg\n0.667953 0.933319 0.834095 Mg\n0.265366 0.933320 0.834095 Mg\n0.063770 0.127541 0.841971 Mg\n0.063770 0.936229 0.841971 Mg\n0.872459 0.936230 0.841971 Mg\n0.000000 -0.000000 -0.000000 Mo\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Mo"
],
"chemical_system": "Mg-Mo",
"density": 1.8063208857646935,
"density_atomic": 0.04389343033703278,
"volume": 3417.3679033111557,
"volume_molar": 13.719913694963902,
"formula_full": "Mg149 Mo1",
"formula_reduced": "Mg149Mo",
"formula_anonymous": "AB149",
"energy": -251.38707237,
"energy_per_atom": -1.6759138158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.38707237,
"band_gap": 0.1422000000000003,
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"is_magnetic": true,
"total_magnetization": 0.193772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:33.441000Z",
"spacegroup": 187
},
{
"id": "mp-632311",
"created_at": "2022-09-04T14:48:22.346504Z",
"structure_string": "Ta2 H1\n1.0\n3.388072 0.000000 0.000000\n0.000000 3.388072 0.000000\n0.000000 0.000000 3.426501\nTa H\n2 1\ndirect\n0.500000 0.000000 0.739821 Ta\n0.000000 0.500000 0.260179 Ta\n0.000000 0.000000 0.000000 H\n",
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"nelements": 2,
"elements": [
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"H"
],
"chemical_system": "H-Ta",
"density": 15.320903203471584,
"density_atomic": 0.07627199917790214,
"volume": 39.33291420620286,
"volume_molar": 7.895611528358576,
"formula_full": "Ta2 H1",
"formula_reduced": "Ta2H",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.4398606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.65e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:33.439000Z",
"spacegroup": 115
},
{
"id": "mp-778404",
"created_at": "2022-09-04T14:48:24.894845Z",
"structure_string": "Na8 Ni4 O8\n1.0\n-2.188328 2.188327 -5.169327\n4.375837 4.375837 0.000001\n6.561767 -6.561768 -5.166496\nNa Ni O\n8 4 8\ndirect\n0.999971 0.749986 0.499999 Na\n0.750028 0.249986 0.750001 Na\n0.499981 0.749980 0.000013 Na\n0.250018 0.249980 0.249987 Na\n0.750028 0.750014 0.750001 Na\n0.499981 0.250020 0.000013 Na\n0.250018 0.750020 0.249987 Na\n0.999971 0.250014 0.499999 Na\n0.500038 0.500000 0.499934 Ni\n0.249963 0.000000 0.750066 Ni\n0.000159 0.500000 0.999984 Ni\n0.749845 0.000000 0.250017 Ni\n0.750650 0.500000 0.583572 O\n0.500691 0.000000 0.833578 O\n0.250792 0.500000 0.083610 O\n0.000588 0.000000 0.333556 O\n0.999350 0.000000 0.666428 O\n0.749411 0.500000 0.916444 O\n0.499206 0.000000 0.166389 O\n0.249309 0.500000 0.416422 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 2.2935562136223777,
"density_atomic": 0.05053026510713526,
"volume": 395.80239600159643,
"volume_molar": 11.917888709334376,
"formula_full": "Na8 Ni4 O8",
"formula_reduced": "Na2NiO2",
"formula_anonymous": "AB2C2",
"energy": -99.47039663,
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"updated_at": "2021-11-28T01:39:33.434000Z",
"spacegroup": 139
}
]
}