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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10379",
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"results": [
{
"id": "mp-780188",
"created_at": "2022-09-04T14:40:27.204567Z",
"structure_string": "Li6 Fe5 O12\n1.0\n4.314279 2.667958 0.000000\n-4.314279 2.667958 0.000000\n0.000000 1.265929 9.437077\nLi Fe O\n6 5 12\ndirect\n0.748125 0.251875 0.000000 Li\n0.837533 0.655896 0.755255 Li\n0.680458 0.859219 0.240644 Li\n0.344104 0.162467 0.244745 Li\n0.140781 0.319542 0.759356 Li\n0.078380 0.921620 0.000000 Li\n0.930362 0.069638 0.500000 Fe\n0.489892 0.993266 0.752767 Fe\n0.006734 0.510108 0.247233 Fe\n0.575785 0.424215 0.500000 Fe\n0.424747 0.575253 0.000000 Fe\n0.821493 0.315792 0.634744 O\n0.684208 0.178507 0.365256 O\n0.926337 0.764455 0.373377 O\n0.710616 0.549916 0.118466 O\n0.749240 0.942725 0.877898 O\n0.450084 0.289384 0.881534 O\n0.594669 0.737482 0.617303 O\n0.235545 0.073663 0.626623 O\n0.262518 0.405331 0.382697 O\n0.341045 0.827990 0.136220 O\n0.057275 0.250760 0.122102 O\n0.172010 0.658955 0.863780 O\n",
"nsites": 23,
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"elements": [
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],
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"density": 3.920093570880361,
"density_atomic": 0.10587005195931701,
"volume": 217.247461150187,
"volume_molar": 5.688238220865467,
"formula_full": "Li6 Fe5 O12",
"formula_reduced": "Li6Fe5O12",
"formula_anonymous": "A5B6C12",
"energy": -154.80792738,
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"updated_at": "2021-11-28T01:35:05.717000Z",
"spacegroup": 5
},
{
"id": "mp-1221329",
"created_at": "2022-09-04T14:40:27.206481Z",
"structure_string": "Na4 Nd4 Pt2 O12\n1.0\n4.660643 4.723041 0.000000\n-4.660643 4.723041 0.000000\n0.000000 0.160533 6.677713\nNa Nd Pt O\n4 4 2 12\ndirect\n0.242976 0.757024 0.500000 Na\n0.753519 0.246481 0.000000 Na\n0.894209 0.752872 0.140382 Na\n0.247128 0.105791 0.859618 Na\n0.610710 0.389290 0.500000 Nd\n0.757050 0.886647 0.648404 Nd\n0.377140 0.622860 0.000000 Nd\n0.113353 0.242950 0.351596 Nd\n0.506598 0.000683 0.244539 Pt\n0.999317 0.493402 0.755461 Pt\n0.215787 0.925572 0.192857 O\n0.434301 0.062796 0.535185 O\n0.552683 0.704148 0.325168 O\n0.914025 0.204163 0.683135 O\n0.694863 0.551591 0.812745 O\n0.061715 0.427104 0.052807 O\n0.795837 0.085975 0.316865 O\n0.572896 0.938285 0.947193 O\n0.448409 0.305137 0.187255 O\n0.074428 0.784213 0.807143 O\n0.295852 0.447317 0.674832 O\n0.937204 0.565699 0.464815 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Nd",
"Pt",
"O"
],
"chemical_system": "Na-Nd-O-Pt",
"density": 7.066617988721937,
"density_atomic": 0.07483372818173649,
"volume": 293.9850857967704,
"volume_molar": 8.047361672767401,
"formula_full": "Na4 Nd4 Pt2 O12",
"formula_reduced": "Na2Nd2PtO6",
"formula_anonymous": "AB2C2D6",
"energy": -151.00195729,
"energy_per_atom": -6.863725331363637,
"energy_above_hull": null,
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"energy_uncorrected": -142.75795729,
"band_gap": 2.1448000000000005,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.265000Z",
"spacegroup": 5
},
{
"id": "mp-1235060",
"created_at": "2022-09-04T14:40:27.245365Z",
"structure_string": "Li1 Mn6 O5 F7\n1.0\n-4.567854 4.567901 3.178338\n0.357276 4.940579 -3.201452\n-4.940516 -0.357274 -3.201441\nLi Mn O F\n1 6 5 7\ndirect\n0.833342 0.941289 0.392053 Li\n0.833335 0.620734 0.712592 Mn\n0.674596 0.366347 0.322464 Mn\n0.333330 0.700073 0.633256 Mn\n0.167169 0.309200 0.314358 Mn\n0.499494 0.018984 0.024129 Mn\n0.992064 0.010878 0.966987 Mn\n0.637226 0.571453 0.566099 O\n0.962455 0.208351 0.234456 O\n0.704213 0.098873 0.124986 O\n0.029438 0.767234 0.761875 O\n0.333333 0.994841 0.338490 O\n0.664631 0.005198 0.680520 F\n0.333333 0.376549 0.956788 F\n0.296211 0.922276 0.899971 F\n0.370460 0.433360 0.411060 F\n0.656900 0.642086 0.036367 F\n0.009771 0.296965 0.691246 F\n0.002031 0.652810 0.328133 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.9313517075862157,
"density_atomic": 0.08185310630711051,
"volume": 232.12313933099307,
"volume_molar": 7.357253782654381,
"formula_full": "Li1 Mn6 O5 F7",
"formula_reduced": "LiMn6O5F7",
"formula_anonymous": "AB5C6D7",
"energy": -140.58785793,
"energy_per_atom": -7.399360943684211,
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"energy_uncorrected": -123.91085793,
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"updated_at": "2021-11-28T01:35:01.766000Z",
"spacegroup": 5
},
{
"id": "mp-1571229",
"created_at": "2022-09-04T14:40:27.251190Z",
"structure_string": "Li4 V2 C4 O12\n1.0\n2.010676 1.988097 4.501552\n1.095457 6.388033 -0.177349\n-6.700734 2.361628 5.040252\nLi V C O\n4 2 4 12\ndirect\n0.215293 0.547163 0.829388 Li\n0.798541 0.041372 0.665533 Li\n0.516436 0.945020 0.332181 Li\n0.596859 0.441391 0.169702 Li\n0.115091 0.993678 0.999826 V\n0.866796 0.494917 0.499955 V\n0.837347 0.391829 0.802133 C\n0.396913 0.893508 0.698353 C\n0.994485 0.095223 0.301321 C\n0.040539 0.595958 0.197883 C\n0.490017 0.946523 0.803200 O\n0.038545 0.444503 0.702045 O\n0.842753 0.337685 0.948944 O\n0.140818 0.889425 0.749886 O\n0.636306 0.392548 0.744079 O\n0.556588 0.844617 0.552112 O\n0.191950 0.544022 0.299933 O\n0.245051 0.042426 0.197835 O\n0.956631 0.145853 0.447773 O\n0.787769 0.097449 0.247995 O\n0.141695 0.647638 0.051120 O\n0.781984 0.596788 0.253720 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.34931429482937,
"density_atomic": 0.08419488239703464,
"volume": 261.2985418312651,
"volume_molar": 7.152620905866485,
"formula_full": "Li4 V2 C4 O12",
"formula_reduced": "Li2V(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -168.24786632,
"energy_per_atom": -7.647630287272728,
"energy_above_hull": null,
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"energy_uncorrected": -156.60386632,
"band_gap": 2.8065999999999995,
"is_gap_direct": true,
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"total_magnetization": 5.9998076,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.827000Z",
"spacegroup": 5
},
{
"id": "mp-1233433",
"created_at": "2022-09-04T14:40:27.406939Z",
"structure_string": "Mg1 V4 Ni2 O12\n1.0\n6.863403 -0.372748 -0.040529\n-1.073653 6.792446 0.039076\n-1.517113 1.369120 5.296191\nMg V Ni O\n1 4 2 12\ndirect\n0.292606 0.292769 0.248934 Mg\n0.178217 0.625796 0.710739 V\n0.393231 0.838540 0.182033 V\n0.624943 0.177978 0.789457 V\n0.837665 0.392834 0.318470 V\n0.084923 0.085047 0.749631 Ni\n0.934366 0.935173 0.249950 Ni\n0.027348 0.815039 0.635893 O\n0.019637 0.390758 0.694412 O\n0.211567 0.024861 0.141685 O\n0.333694 0.666583 0.506179 O\n0.390426 0.018402 0.805682 O\n0.311267 0.589109 0.041058 O\n0.665214 0.333216 0.994271 O\n0.643995 0.907427 0.290628 O\n0.588231 0.311866 0.459613 O\n0.814813 0.027990 0.863568 O\n0.902779 0.644155 0.210307 O\n0.025078 0.212459 0.357491 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Mg",
"V",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-V",
"density": 3.6563851708840494,
"density_atomic": 0.07784269985177167,
"volume": 244.08197603859918,
"volume_molar": 7.736294824649428,
"formula_full": "Mg1 V4 Ni2 O12",
"formula_reduced": "MgV4(NiO6)2",
"formula_anonymous": "AB2C4D12",
"energy": -150.11854983,
"energy_per_atom": -7.9009763068421055,
"energy_above_hull": null,
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"energy_uncorrected": -129.99254983,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.465000Z",
"spacegroup": 5
},
{
"id": "mp-1222633",
"created_at": "2022-09-04T14:40:27.596686Z",
"structure_string": "Mg4 Fe1 Cl1 O13\n1.0\n8.378966 2.900198 0.000000\n-8.378966 2.900198 0.000000\n0.000000 1.644414 4.811482\nMg Fe Cl O\n4 1 1 13\ndirect\n0.999933 0.000067 0.000000 Mg\n0.605151 0.394849 0.000000 Mg\n0.185099 0.814901 0.000000 Mg\n0.380079 0.619921 0.000000 Mg\n0.801511 0.198489 0.000000 Fe\n0.906492 0.093508 0.500000 Cl\n0.613079 0.197757 0.772195 O\n0.173751 0.615180 0.765403 O\n0.738846 0.943279 0.889777 O\n0.441975 0.418793 0.742385 O\n0.958833 0.772822 0.849406 O\n0.802243 0.386921 0.227805 O\n0.384820 0.826249 0.234597 O\n0.056721 0.261154 0.110223 O\n0.581207 0.558025 0.257615 O\n0.227178 0.041167 0.150594 O\n0.751270 0.248730 0.500000 O\n0.322757 0.677243 0.500000 O\n0.469056 0.530944 0.500000 O\n",
"nsites": 19,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Fe-Mg-O",
"density": 2.8156360904264512,
"density_atomic": 0.08125061613939147,
"volume": 233.84438054480827,
"volume_molar": 7.411809345136005,
"formula_full": "Mg4 Fe1 Cl1 O13",
"formula_reduced": "Mg4FeClO13",
"formula_anonymous": "ABC4D13",
"energy": -97.64997855,
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"updated_at": "2021-11-28T01:35:04.171000Z",
"spacegroup": 5
},
{
"id": "mp-551561",
"created_at": "2022-09-04T14:40:27.679113Z",
"structure_string": "K4 C1 O4\n1.0\n2.853152 5.405515 0.000000\n-2.853152 5.405515 0.000000\n0.000000 2.451678 5.122642\nK C O\n4 1 4\ndirect\n0.812881 0.885351 0.481970 K\n0.513075 0.761116 0.132911 K\n0.114649 0.187119 0.518030 K\n0.238884 0.486925 0.867089 K\n0.742921 0.257079 0.000000 C\n0.801926 0.030873 0.919091 O\n0.969127 0.198074 0.080909 O\n0.504598 0.315456 0.214258 O\n0.684544 0.495402 0.785742 O\n",
"nsites": 9,
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"elements": [
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"O"
],
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"density": 2.4423170246959223,
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"volume": 158.01051459913867,
"volume_molar": 10.572906227511647,
"formula_full": "K4 C1 O4",
"formula_reduced": "K4CO4",
"formula_anonymous": "AB4C4",
"energy": -48.21122366,
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"updated_at": "2021-11-28T01:34:48.975000Z",
"spacegroup": 5
},
{
"id": "mp-774334",
"created_at": "2022-09-04T14:40:27.893926Z",
"structure_string": "Na5 Li3 V8 O24\n1.0\n4.664171 5.262973 0.000000\n-4.664171 5.262973 0.000000\n0.000000 3.908773 11.164488\nNa Li V O\n5 3 8 24\ndirect\n0.287279 0.712721 0.500000 Na\n0.711734 0.289299 0.251253 Na\n0.289908 0.710092 0.000000 Na\n0.916772 0.083228 0.000000 Na\n0.710701 0.288266 0.748747 Na\n0.912555 0.087445 0.500000 Li\n0.088368 0.911361 0.251675 Li\n0.088639 0.911632 0.748325 Li\n0.803323 0.619186 0.498966 V\n0.616155 0.801887 0.251935 V\n0.802808 0.622010 0.998306 V\n0.619313 0.803267 0.748646 V\n0.380814 0.196677 0.501034 V\n0.196733 0.380687 0.251354 V\n0.377990 0.197192 0.001694 V\n0.198113 0.383845 0.748065 V\n0.976421 0.786482 0.449288 O\n0.782398 0.974636 0.208784 O\n0.982440 0.781224 0.943663 O\n0.904062 0.389387 0.525771 O\n0.645770 0.641209 0.393842 O\n0.786253 0.976489 0.699323 O\n0.386337 0.902713 0.278318 O\n0.644705 0.653991 0.141043 O\n0.905070 0.395289 0.031143 O\n0.647677 0.642910 0.891707 O\n0.358791 0.354230 0.606158 O\n0.389390 0.904129 0.775706 O\n0.610613 0.095938 0.474229 O\n0.644699 0.647965 0.642051 O\n0.352035 0.355301 0.357949 O\n0.095871 0.610610 0.224294 O\n0.357090 0.352323 0.108293 O\n0.604711 0.094930 0.968857 O\n0.213518 0.023579 0.550712 O\n0.346009 0.355295 0.858957 O\n0.097287 0.613663 0.721682 O\n0.023511 0.213747 0.300677 O\n0.218776 0.017560 0.056337 O\n0.025364 0.217602 0.791216 O\n",
"nsites": 40,
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"elements": [
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"Li",
"V",
"O"
],
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"density": 2.8092474882685097,
"density_atomic": 0.07297692808024524,
"volume": 548.118440337967,
"volume_molar": 8.252116002167247,
"formula_full": "Na5 Li3 V8 O24",
"formula_reduced": "Na5Li3V8O24",
"formula_anonymous": "A3B5C8D24",
"energy": -299.22481194,
"energy_per_atom": -7.4806202985,
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"updated_at": "2021-11-28T01:35:01.409000Z",
"spacegroup": 5
},
{
"id": "mp-26294",
"created_at": "2022-09-04T14:40:27.967524Z",
"structure_string": "Mo1 P2 O7\n1.0\n4.043140 3.348118 0.000000\n-4.043140 3.348118 0.000000\n0.000000 0.968065 4.564769\nMo P O\n1 2 7\ndirect\n0.115664 0.884336 0.000000 Mo\n0.663149 0.735336 0.584969 P\n0.264664 0.336851 0.415031 P\n0.545981 0.454019 0.500000 O\n0.437271 0.845486 0.724684 O\n0.803207 0.912432 0.297965 O\n0.850284 0.673339 0.799543 O\n0.087568 0.196793 0.702035 O\n0.154514 0.562729 0.275316 O\n0.326661 0.149716 0.200457 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.626242235216156,
"density_atomic": 0.08091548916106939,
"volume": 123.58573251771514,
"volume_molar": 7.442506771493897,
"formula_full": "Mo1 P2 O7",
"formula_reduced": "MoP2O7",
"formula_anonymous": "AB2C7",
"energy": -80.9787851,
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},
{
"id": "mp-755256",
"created_at": "2022-09-04T14:40:28.259618Z",
"structure_string": "Li1 Bi1 B2 O5\n1.0\n4.330781 3.029094 0.000000\n-4.330781 3.029094 0.000000\n0.000000 0.450896 3.815598\nLi Bi B O\n1 1 2 5\ndirect\n0.398748 0.601252 0.500000 Li\n0.012587 0.987413 0.000000 Bi\n0.875671 0.489582 0.629298 B\n0.510418 0.124329 0.370702 B\n0.788218 0.700027 0.532234 O\n0.471368 0.928908 0.148109 O\n0.764796 0.235204 0.500000 O\n0.071092 0.528632 0.851891 O\n0.299973 0.211782 0.467766 O\n",
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"elements": [
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"B",
"O"
],
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"volume": 100.10864466253875,
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"formula_full": "Li1 Bi1 B2 O5",
"formula_reduced": "LiBiB2O5",
"formula_anonymous": "ABC2D5",
"energy": -65.58700467999999,
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},
{
"id": "mp-551905",
"created_at": "2022-09-04T14:40:29.931216Z",
"structure_string": "Os1 O4\n1.0\n2.396328 4.665668 0.000000\n-2.396328 4.665668 0.000000\n0.000000 2.402910 4.300992\nOs O\n1 4\ndirect\n0.000400 0.999600 0.500000 Os\n0.662845 0.079772 0.429615 O\n0.094410 0.678245 0.819782 O\n0.920228 0.337155 0.570385 O\n0.321755 0.905590 0.180218 O\n",
"nsites": 5,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Os",
"density": 4.389479957096201,
"density_atomic": 0.05198897793545455,
"volume": 96.17423151129474,
"volume_molar": 11.58349519291689,
"formula_full": "Os1 O4",
"formula_reduced": "OsO4",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.90986241,
"band_gap": 3.2472000000000003,
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"total_magnetization": 0.0001564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.706000Z",
"spacegroup": 5
},
{
"id": "mp-780671",
"created_at": "2022-09-04T14:40:28.561897Z",
"structure_string": "Sr4 Ta4 N4 O8\n1.0\n4.015686 4.091001 0.000000\n-4.015686 4.091001 0.000000\n0.000000 0.030527 8.192086\nSr Ta N O\n4 4 4 8\ndirect\n0.995640 0.994460 0.750098 Sr\n0.497171 0.491678 0.750082 Sr\n0.508322 0.502829 0.249918 Sr\n0.005540 0.004360 0.249902 Sr\n0.009260 0.508249 0.507945 Ta\n0.993814 0.489675 0.990757 Ta\n0.510325 0.006186 0.009243 Ta\n0.491751 0.990740 0.492055 Ta\n0.771887 0.228113 0.000000 N\n0.521159 0.976259 0.250081 N\n0.023741 0.478841 0.749919 N\n0.227497 0.772503 0.500000 N\n0.775742 0.224258 0.500000 O\n0.476292 0.028313 0.749609 O\n0.971687 0.523708 0.250391 O\n0.723155 0.726204 0.975825 O\n0.275290 0.274947 0.475963 O\n0.725053 0.724710 0.524037 O\n0.273796 0.276845 0.024175 O\n0.222880 0.777120 0.000000 O\n",
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"elements": [
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],
"chemical_system": "N-O-Sr-Ta",
"density": 7.762779080637954,
"density_atomic": 0.07430467944957779,
"volume": 269.16205208275943,
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"formula_full": "Sr4 Ta4 N4 O8",
"formula_reduced": "SrTaNO2",
"formula_anonymous": "ABCD2",
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"is_gap_direct": true,
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"total_magnetization": 5.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.778000Z",
"spacegroup": 5
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]
}