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{
"id": "mp-1034187",
"created_at": "2022-09-04T14:43:34.274356Z",
"structure_string": "Li1 Mg14 Ti1 O16\n1.0\n8.536143 0.000000 0.000000\n0.000000 8.536143 -0.000000\n0.000000 -0.000000 4.242079\nLi Mg Ti O\n1 14 1 16\ndirect\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n-0.000000 0.255852 0.500000 Mg\n-0.000000 0.744148 0.500000 Mg\n0.500000 0.257576 0.500000 Mg\n0.500000 0.742424 0.500000 Mg\n0.255852 0.000000 0.500000 Mg\n0.257576 0.500000 0.500000 Mg\n0.744148 0.000000 0.500000 Mg\n0.742424 0.500000 0.500000 Mg\n0.258053 0.258053 0.000000 Mg\n0.258053 0.741947 0.000000 Mg\n0.741947 0.258053 -0.000000 Mg\n0.741947 0.741947 -0.000000 Mg\n-0.000000 0.000000 -0.000000 Ti\n0.242475 0.000000 -0.000000 O\n0.240323 0.500000 0.000000 O\n0.757525 0.000000 -0.000000 O\n0.759677 0.500000 -0.000000 O\n0.248064 0.248064 0.500000 O\n0.248064 0.751936 0.500000 O\n0.751936 0.248064 0.500000 O\n0.751936 0.751936 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.242475 -0.000000 O\n-0.000000 0.757525 0.000000 O\n0.500000 0.240323 -0.000000 O\n0.500000 0.759677 0.000000 O\n",
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"formula_full": "Li1 Mg14 Ti1 O16",
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},
{
"id": "mp-1567236",
"created_at": "2022-09-04T14:43:35.369524Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n-5.778970 -0.039892 0.103324\n2.042234 2.740351 -4.078245\n1.923766 -7.841355 -4.140341\nLi Mn B O\n2 4 4 12\ndirect\n0.671219 0.941107 0.533845 Li\n0.334525 0.568578 0.972543 Li\n0.737839 0.461778 0.702453 Mn\n0.755816 0.961491 0.192429 Mn\n0.246080 0.029335 0.796988 Mn\n0.253040 0.527540 0.317287 Mn\n0.753203 0.455761 0.374175 B\n0.258489 0.048625 0.127902 B\n0.734061 0.941696 0.856884 B\n0.252681 0.548335 0.641128 B\n0.878891 0.414882 0.265357 O\n0.733931 0.305590 0.492887 O\n0.616499 0.124581 0.824435 O\n0.641802 0.651790 0.351163 O\n0.864086 0.909833 0.744727 O\n0.274757 0.190341 0.002346 O\n0.705763 0.787415 0.973017 O\n0.169965 0.138654 0.241687 O\n0.323411 0.331562 0.659240 O\n0.332567 0.829159 0.148478 O\n0.298984 0.704800 0.521963 O\n0.162393 0.627145 0.759064 O\n",
"nsites": 22,
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],
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"density": 3.1375325822346367,
"density_atomic": 0.08865606969924276,
"volume": 248.14995831230613,
"volume_molar": 6.792699902476543,
"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -179.86148925999998,
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"updated_at": "2021-11-28T01:36:30.015000Z",
"spacegroup": 1
},
{
"id": "mp-640470",
"created_at": "2022-09-04T14:43:35.251355Z",
"structure_string": "Pu4 In2 Pt4\n1.0\n7.915305 0.000000 0.000000\n0.000000 7.915305 0.000000\n0.000000 0.000000 3.760671\nPu In Pt\n4 2 4\ndirect\n0.668079 0.168079 0.500000 Pu\n0.168079 0.331921 0.500000 Pu\n0.331921 0.831921 0.500000 Pu\n0.831921 0.668079 0.500000 Pu\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.866332 0.366332 0.000000 Pt\n0.633668 0.866332 0.000000 Pt\n0.133668 0.633668 0.000000 Pt\n0.366332 0.133668 0.000000 Pt\n",
"nsites": 10,
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"volume": 235.61375972150006,
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"formula_full": "Pu4 In2 Pt4",
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"formula_anonymous": "AB2C2",
"energy": -94.26264739,
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},
{
"id": "mp-19180",
"created_at": "2022-09-04T14:43:34.227773Z",
"structure_string": "V2 Fe2 Mo2 O14\n1.0\n5.653626 0.000000 0.000000\n-1.348020 6.677608 0.000000\n-0.024773 -0.826199 8.007602\nV Fe Mo O\n2 2 2 14\ndirect\n0.691993 0.760966 0.335835 V\n0.308007 0.239034 0.664165 V\n0.171872 0.691580 0.595513 Fe\n0.828128 0.308420 0.404487 Fe\n0.703252 0.786187 0.890555 Mo\n0.296748 0.213813 0.109445 Mo\n0.778486 0.045289 0.896180 O\n0.221514 0.954711 0.103820 O\n0.427970 0.703692 0.769153 O\n0.572030 0.296308 0.230847 O\n0.932590 0.683205 0.781537 O\n0.067410 0.316795 0.218463 O\n0.204325 0.990010 0.612821 O\n0.795675 0.009990 0.387179 O\n0.107550 0.375845 0.576487 O\n0.892450 0.624155 0.423513 O\n0.415288 0.694483 0.417594 O\n0.665193 0.707609 0.108928 O\n0.584712 0.305517 0.582406 O\n0.334807 0.292391 0.891072 O\n",
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"formula_full": "V2 Fe2 Mo2 O14",
"formula_reduced": "VFeMoO7",
"formula_anonymous": "ABCD7",
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},
{
"id": "mp-676143",
"created_at": "2022-09-04T14:43:35.274137Z",
"structure_string": "Ce5 Ag1 Se8\n1.0\n-4.423953 4.423953 4.511988\n4.423953 -4.423953 4.511988\n4.423953 4.423953 -4.511988\nCe Ag Se\n5 1 8\ndirect\n0.012120 0.632804 0.880126 Ce\n0.868006 0.987880 0.620684 Ce\n0.752678 0.131994 0.119874 Ce\n0.500000 0.500000 0.000000 Ce\n0.367196 0.247322 0.379316 Ce\n0.250000 0.750000 0.500000 Ag\n0.136374 0.384998 0.111655 Se\n0.643329 0.245681 0.760299 Se\n0.975282 0.863626 0.248624 Se\n0.754319 0.514618 0.397649 Se\n0.485382 0.883030 0.239701 Se\n0.615002 0.726658 0.751376 Se\n0.273342 0.024718 0.888345 Se\n0.116970 0.356671 0.602351 Se\n",
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],
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"density": 6.770197156803499,
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"volume": 353.222968493493,
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"formula_full": "Ce5 Ag1 Se8",
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"energy": -87.08179084,
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{
"id": "mp-1201198",
"created_at": "2022-09-04T14:43:35.477861Z",
"structure_string": "K16 V8 O48\n1.0\n10.268210 0.000000 0.000000\n0.000000 6.655153 0.000000\n0.000000 0.455135 17.270196\nK V O\n16 8 48\ndirect\n0.427399 0.780168 0.484146 K\n0.927399 0.219832 0.015854 K\n0.572601 0.219832 0.515854 K\n0.072601 0.780168 0.984146 K\n0.198493 0.784608 0.638540 K\n0.698493 0.215392 0.861460 K\n0.801507 0.215392 0.361460 K\n0.301507 0.784608 0.138540 K\n0.931030 0.694612 0.792422 K\n0.431030 0.305388 0.707578 K\n0.068970 0.305388 0.207578 K\n0.568970 0.694612 0.292422 K\n0.918832 0.227979 0.632305 K\n0.418832 0.772021 0.867695 K\n0.081168 0.772021 0.367695 K\n0.581168 0.227979 0.132305 K\n0.801374 0.742342 0.541592 V\n0.301374 0.257658 0.958408 V\n0.198626 0.257658 0.458408 V\n0.698626 0.742342 0.041592 V\n0.621085 0.751440 0.683316 V\n0.121085 0.248560 0.816684 V\n0.378915 0.248560 0.316684 V\n0.878915 0.751440 0.183316 V\n0.688220 0.580406 0.475305 O\n0.188220 0.419594 0.024695 O\n0.311780 0.419594 0.524695 O\n0.811780 0.580406 0.975305 O\n0.813669 0.489575 0.486406 O\n0.313669 0.510425 0.013594 O\n0.186331 0.510425 0.513594 O\n0.686331 0.489575 0.986406 O\n0.874330 0.807451 0.643030 O\n0.374330 0.192549 0.856970 O\n0.125670 0.192549 0.356970 O\n0.625670 0.807451 0.143030 O\n0.945612 0.647643 0.605378 O\n0.445612 0.352357 0.894622 O\n0.054388 0.352357 0.394622 O\n0.554388 0.647643 0.105378 O\n0.659062 0.022612 0.717863 O\n0.159062 0.977388 0.782137 O\n0.340938 0.977388 0.282137 O\n0.840938 0.022612 0.217863 O\n0.669009 0.874669 0.780101 O\n0.169009 0.125331 0.719899 O\n0.330991 0.125331 0.219899 O\n0.830991 0.874669 0.280101 O\n0.674317 0.490873 0.643510 O\n0.174317 0.509127 0.856490 O\n0.325683 0.509127 0.356490 O\n0.825683 0.490873 0.143510 O\n0.691449 0.506584 0.727363 O\n0.191449 0.493416 0.772637 O\n0.308551 0.493416 0.272637 O\n0.808551 0.506584 0.227363 O\n0.864137 0.914557 0.481697 O\n0.364137 0.085443 0.018303 O\n0.135863 0.085443 0.518303 O\n0.635863 0.914557 0.981697 O\n0.646428 0.855567 0.580558 O\n0.146428 0.144433 0.919442 O\n0.353572 0.144433 0.419442 O\n0.853572 0.855567 0.080558 O\n0.460579 0.723615 0.694687 O\n0.960579 0.276385 0.805313 O\n0.539421 0.276385 0.305313 O\n0.039421 0.723615 0.194687 O\n0.615313 0.953560 0.402286 O\n0.115313 0.046440 0.097714 O\n0.384687 0.046440 0.597714 O\n0.884687 0.953560 0.902286 O\n",
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{
"id": "mp-1042787",
"created_at": "2022-09-04T14:43:34.490844Z",
"structure_string": "Zn4 Cr4 As8 O28\n1.0\n8.656192 0.000000 0.000000\n0.000000 7.359772 0.000000\n0.000000 3.807835 9.023110\nZn Cr As O\n4 4 8 28\ndirect\n0.070257 0.730079 0.896260 Zn\n0.570257 0.269921 0.603740 Zn\n0.929743 0.269921 0.103740 Zn\n0.429743 0.730079 0.396260 Zn\n0.943849 0.200504 0.667130 Cr\n0.443849 0.799496 0.832870 Cr\n0.056151 0.799496 0.332870 Cr\n0.556151 0.200504 0.167130 Cr\n0.774360 0.564609 0.749400 As\n0.274360 0.435391 0.750600 As\n0.225640 0.435391 0.250600 As\n0.725640 0.564609 0.249400 As\n0.727979 0.969163 0.962920 As\n0.227979 0.030837 0.537080 As\n0.272021 0.030837 0.037080 As\n0.772021 0.969163 0.462920 As\n0.734501 0.135381 0.047041 O\n0.234501 0.864619 0.452959 O\n0.265499 0.864619 0.952959 O\n0.765499 0.135381 0.547041 O\n0.596845 0.642945 0.765725 O\n0.096845 0.357055 0.734275 O\n0.403155 0.357055 0.234275 O\n0.903155 0.642945 0.265725 O\n0.899257 0.533838 0.893009 O\n0.399257 0.466162 0.606991 O\n0.100743 0.466162 0.106991 O\n0.600743 0.533838 0.393009 O\n0.861110 0.746106 0.587593 O\n0.361110 0.253894 0.912407 O\n0.138890 0.253894 0.412407 O\n0.638890 0.746106 0.087593 O\n0.912822 0.022501 0.329687 O\n0.412822 0.977499 0.170313 O\n0.087178 0.977499 0.670313 O\n0.587178 0.022501 0.829687 O\n0.735928 0.363754 0.201174 O\n0.235928 0.636246 0.298826 O\n0.264072 0.636246 0.798826 O\n0.764072 0.363754 0.701174 O\n0.596805 0.936523 0.399828 O\n0.096805 0.063477 0.100172 O\n0.403195 0.063477 0.600172 O\n0.903195 0.936523 0.899828 O\n",
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{
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"structure_string": "Ba6 Al2 Rh4 O15\n1.0\n2.853124 -5.110471 0.000000\n2.853124 5.110471 0.000000\n0.000000 0.000000 14.633040\nBa Al Rh O\n6 2 4 15\ndirect\n0.675388 0.324612 0.316239 Ba\n0.675388 0.324612 0.683761 Ba\n0.327425 0.672575 0.841830 Ba\n0.327425 0.672575 0.158170 Ba\n0.991982 0.008018 0.000000 Ba\n0.000358 0.999642 0.500000 Ba\n0.349105 0.650895 0.384991 Al\n0.349105 0.650895 0.615009 Al\n0.648030 0.351970 0.914091 Rh\n0.648030 0.351970 0.085909 Rh\n0.003205 0.996795 0.748323 Rh\n0.003205 0.996795 0.251677 Rh\n0.852009 0.147991 0.832919 O\n0.844660 0.657501 0.824541 O\n0.342499 0.155340 0.824541 O\n0.852009 0.147991 0.167081 O\n0.844660 0.657501 0.175459 O\n0.342499 0.155340 0.175459 O\n0.165534 0.327859 0.664025 O\n0.672141 0.834466 0.664025 O\n0.178528 0.821472 0.633587 O\n0.165534 0.327859 0.335975 O\n0.672141 0.834466 0.335975 O\n0.178528 0.821472 0.366413 O\n0.498642 0.036358 0.000000 O\n0.963642 0.501358 0.000000 O\n0.401780 0.598220 0.500000 O\n",
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{
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"structure_string": "Eu4 Zn4 Pd4\n1.0\n4.573203 0.000000 0.000000\n0.000000 7.239279 0.000000\n0.000000 0.000000 7.816079\nEu Zn Pd\n4 4 4\ndirect\n0.250000 0.013027 0.305580 Eu\n0.250000 0.513027 0.194420 Eu\n0.750000 0.986973 0.694420 Eu\n0.750000 0.486973 0.805580 Eu\n0.250000 0.666055 0.576402 Zn\n0.250000 0.166055 0.923598 Zn\n0.750000 0.333945 0.423598 Zn\n0.750000 0.833945 0.076402 Zn\n0.250000 0.293209 0.601109 Pd\n0.250000 0.793209 0.898891 Pd\n0.750000 0.706791 0.398891 Pd\n0.750000 0.206791 0.101109 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Zn",
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],
"chemical_system": "Eu-Pd-Zn",
"density": 8.311354564779654,
"density_atomic": 0.046374208626500796,
"volume": 258.76452354472167,
"volume_molar": 12.985969870672067,
"formula_full": "Eu4 Zn4 Pd4",
"formula_reduced": "EuZnPd",
"formula_anonymous": "ABC",
"energy": -74.54307398,
"energy_per_atom": -6.211922831666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -74.54307398,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.915000Z",
"spacegroup": 62
},
{
"id": "mp-754336",
"created_at": "2022-09-04T14:43:34.407508Z",
"structure_string": "Li2 Mn1 Fe1 O4\n1.0\n-2.075916 2.075916 4.326784\n2.075916 -2.075916 4.326784\n2.075916 2.075916 -4.326784\nLi Mn Fe O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Fe\n0.516802 0.016802 0.500000 O\n0.231971 0.231971 0.000000 O\n0.983198 0.483198 0.500000 O\n0.768029 0.768029 0.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.200396205582874,
"density_atomic": 0.10726183641295396,
"volume": 74.58384330844669,
"volume_molar": 5.614430035315626,
"formula_full": "Li2 Mn1 Fe1 O4",
"formula_reduced": "Li2MnFeO4",
"formula_anonymous": "ABC2D4",
"energy": -57.47656438,
"energy_per_atom": -7.1845705475,
"energy_above_hull": null,
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"energy_uncorrected": -50.80456438,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.579000Z",
"spacegroup": 119
},
{
"id": "mp-1223369",
"created_at": "2022-09-04T14:43:34.635254Z",
"structure_string": "La4 Cr2 Fe2 O12\n1.0\n-0.000002 -5.601910 0.000008\n-5.604499 -0.000002 -0.000521\n-0.000800 0.000011 -7.912379\nLa Cr Fe O\n4 2 2 12\ndirect\n0.471441 0.492184 0.750033 La\n0.971425 0.007814 0.749959 La\n0.528574 0.507829 0.249984 La\n0.028575 0.992194 0.250046 La\n0.500010 0.999989 0.500012 Cr\n0.999967 0.499996 0.999992 Cr\n0.499999 0.999993 0.999998 Fe\n0.000004 0.500008 0.500002 Fe\n0.015694 0.581762 0.750388 O\n0.515690 0.918237 0.749606 O\n0.984310 0.418240 0.249610 O\n0.484311 0.081766 0.250387 O\n0.218526 0.219414 0.955795 O\n0.718521 0.280587 0.544196 O\n0.780866 0.781012 0.455912 O\n0.280865 0.718985 0.044090 O\n0.781476 0.780577 0.044203 O\n0.281480 0.719414 0.455792 O\n0.219131 0.218982 0.544081 O\n0.719133 0.281018 0.955911 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O",
"density": 6.439160501426264,
"density_atomic": 0.08051003119458215,
"volume": 248.41624954364548,
"volume_molar": 7.479988109115594,
"formula_full": "La4 Cr2 Fe2 O12",
"formula_reduced": "La2CrFeO6",
"formula_anonymous": "ABC2D6",
"energy": -175.76288628999998,
"energy_per_atom": -8.788144314499998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -159.00888629,
"band_gap": 0.3097000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9996153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.566000Z",
"spacegroup": 14
},
{
"id": "mp-1542758",
"created_at": "2022-09-04T14:43:35.719176Z",
"structure_string": "Sr2 Mo2 O6\n1.0\n5.732706 -0.017989 -0.035081\n2.862199 -4.077538 2.856674\n2.897868 -4.096763 -2.919938\nSr Mo O\n2 2 6\ndirect\n0.752572 0.743350 0.757428 Sr\n0.247428 0.256650 0.242572 Sr\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.764237 0.182526 0.328190 O\n0.235763 0.817474 0.671810 O\n0.220368 0.279418 0.782280 O\n0.294052 0.708271 0.195788 O\n0.705948 0.291729 0.804212 O\n0.779632 0.720582 0.217720 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Mo-O-Sr",
"density": 5.694668839870292,
"density_atomic": 0.07405070808793665,
"volume": 135.04259794686644,
"volume_molar": 8.132455334321167,
"formula_full": "Sr2 Mo2 O6",
"formula_reduced": "SrMoO3",
"formula_anonymous": "ABC3",
"energy": -80.73330959,
"energy_per_atom": -8.073330959,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -70.20730959,
"band_gap": 1.3088000000000006,
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"is_magnetic": true,
"total_magnetization": 4.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.293000Z",
"spacegroup": 12
}
]
}