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{
"id": "mp-1198260",
"created_at": "2022-09-04T14:42:42.933965Z",
"structure_string": "Ce6 Ge26 Ir8\n1.0\n9.088077 0.000000 0.000000\n0.000000 9.088077 0.000000\n0.000000 0.000000 9.088077\nCe Ge Ir\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Ce\n0.500000 0.250000 0.000000 Ce\n0.750000 0.000000 0.500000 Ce\n0.000000 0.500000 0.250000 Ce\n0.500000 0.750000 0.000000 Ce\n0.250000 0.000000 0.500000 Ce\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.809372 0.355240 0.500000 Ge\n0.644760 0.500000 0.809372 Ge\n0.500000 0.190628 0.644760 Ge\n0.190628 0.644760 0.500000 Ge\n0.355240 0.500000 0.190628 Ge\n0.500000 0.809372 0.355240 Ge\n0.809372 0.644760 0.500000 Ge\n0.644760 0.500000 0.190628 Ge\n0.190628 0.355240 0.500000 Ge\n0.355240 0.500000 0.809372 Ge\n0.500000 0.809372 0.644760 Ge\n0.500000 0.190628 0.355240 Ge\n0.309372 0.000000 0.855240 Ge\n0.144760 0.309372 0.000000 Ge\n0.000000 0.144760 0.690628 Ge\n0.690628 0.000000 0.144760 Ge\n0.855240 0.690628 0.000000 Ge\n0.000000 0.855240 0.309372 Ge\n0.309372 0.000000 0.144760 Ge\n0.144760 0.690628 0.000000 Ge\n0.690628 0.000000 0.855240 Ge\n0.855240 0.309372 0.000000 Ge\n0.000000 0.144760 0.309372 Ge\n0.000000 0.855240 0.690628 Ge\n0.750000 0.250000 0.750000 Ir\n0.250000 0.750000 0.250000 Ir\n0.750000 0.750000 0.250000 Ir\n0.250000 0.250000 0.750000 Ir\n0.250000 0.750000 0.750000 Ir\n0.750000 0.250000 0.250000 Ir\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"formula_full": "Ce6 Ge26 Ir8",
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"updated_at": "2021-11-28T01:36:03.148000Z",
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{
"id": "mp-1025221",
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"structure_string": "Zn1 N2 F4\n1.0\n-1.971083 1.971083 6.977919\n1.971083 -1.971083 6.977919\n1.971083 1.971083 -6.977919\nZn N F\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.326965 0.326965 0.000000 N\n0.673035 0.673035 0.000000 N\n0.230328 0.230328 0.000000 F\n0.769672 0.769672 0.000000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
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"elements": [
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"volume": 108.44155580542326,
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"formula_full": "Zn1 N2 F4",
"formula_reduced": "Zn(NF2)2",
"formula_anonymous": "AB2C4",
"energy": -28.75097908,
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{
"id": "mp-776451",
"created_at": "2022-09-04T14:42:42.940883Z",
"structure_string": "Li6 Mn3 V3 P6 H6 O30\n1.0\n5.502256 0.000000 0.000000\n1.690129 9.999742 0.000000\n1.206576 1.577244 9.957425\nLi Mn V P H O\n6 3 3 6 6 30\ndirect\n0.866336 0.024292 0.196723 Li\n0.800423 0.311505 0.131468 Li\n0.133664 0.975708 0.803277 Li\n0.199577 0.688495 0.868532 Li\n0.537906 0.358688 0.529562 Li\n0.462094 0.641312 0.470438 Li\n0.837287 0.664174 0.165061 Mn\n0.000000 0.500000 0.500000 Mn\n0.162713 0.335826 0.834939 Mn\n0.336500 0.167329 0.164062 V\n0.500000 0.000000 0.500000 V\n0.663500 0.832671 0.835938 V\n0.729682 0.135873 0.900671 P\n0.948232 0.197209 0.429503 P\n0.270318 0.864127 0.099329 P\n0.051768 0.802791 0.570497 P\n0.406205 0.468580 0.234224 P\n0.593795 0.531420 0.765776 P\n0.830981 0.597212 0.939800 H\n0.835821 0.729736 0.393586 H\n0.169019 0.402788 0.060200 H\n0.164179 0.270264 0.606414 H\n0.504906 0.932192 0.270674 H\n0.495094 0.067808 0.729326 H\n0.778119 0.978982 0.908983 O\n0.672272 0.167539 0.047682 O\n0.700339 0.153171 0.494477 O\n0.831640 0.865246 0.487316 O\n0.807236 0.469074 0.852455 O\n0.985029 0.177512 0.839232 O\n0.855648 0.685513 0.965288 O\n0.999789 0.834225 0.717339 O\n0.000211 0.165775 0.282661 O\n0.900207 0.354495 0.424222 O\n0.813605 0.641399 0.369153 O\n0.221881 0.021018 0.091017 O\n0.144352 0.314487 0.034712 O\n0.168360 0.134754 0.512684 O\n0.014971 0.822488 0.160768 O\n0.299661 0.846829 0.505523 O\n0.192764 0.530926 0.147545 O\n0.186395 0.358601 0.630847 O\n0.099793 0.645505 0.575778 O\n0.521337 0.020764 0.297445 O\n0.451227 0.311405 0.240973 O\n0.358608 0.501475 0.379037 O\n0.327728 0.832461 0.952318 O\n0.478663 0.979236 0.702555 O\n0.339386 0.491593 0.833379 O\n0.518116 0.198443 0.813688 O\n0.481884 0.801557 0.186312 O\n0.660614 0.508407 0.166621 O\n0.641392 0.498525 0.620963 O\n0.548773 0.688595 0.759027 O\n",
"nsites": 54,
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"elements": [
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],
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"density": 3.1253394625488133,
"density_atomic": 0.09856372949330952,
"volume": 547.8688791262257,
"volume_molar": 6.10989538541029,
"formula_full": "Li6 Mn3 V3 P6 H6 O30",
"formula_reduced": "Li2MnVP2(HO5)2",
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"updated_at": "2021-11-28T01:35:59.416000Z",
"spacegroup": 2
},
{
"id": "mp-19415",
"created_at": "2022-09-04T14:42:46.500048Z",
"structure_string": "Er1 Fe2 O4\n1.0\n8.521750 -1.742455 0.000000\n8.521750 1.742455 0.000000\n8.165467 0.000000 2.996917\nEr Fe O\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.786355 0.786355 0.786355 Fe\n0.213645 0.213645 0.213645 Fe\n0.871467 0.871467 0.871467 O\n0.128533 0.128533 0.128533 O\n0.707966 0.707966 0.707966 O\n0.292034 0.292034 0.292034 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.398534675301,
"density_atomic": 0.07865076819540931,
"volume": 89.00103788698374,
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"formula_full": "Er1 Fe2 O4",
"formula_reduced": "Er(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -57.96763504,
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"updated_at": "2021-11-28T01:35:50.728000Z",
"spacegroup": 166
},
{
"id": "mp-1516393",
"created_at": "2022-09-04T14:42:42.967715Z",
"structure_string": "Na1 Nd1 Eu1 W1 O6\n1.0\n-0.000000 -4.256240 -4.256240\n4.256240 -0.000000 -4.256240\n4.256240 -4.256240 0.000000\nNa Nd Eu W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.000000 -0.000000 -0.000000 Nd\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 W\n0.728870 0.271130 0.271130 O\n0.271130 0.728870 0.728870 O\n0.728870 0.271130 0.728870 O\n0.271130 0.728870 0.271130 O\n0.728870 0.728870 0.271130 O\n0.271130 0.271130 0.728870 O\n",
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"elements": [
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],
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"density": 6.450463478614537,
"density_atomic": 0.06484726704338807,
"volume": 154.20850339474123,
"volume_molar": 9.286653138320696,
"formula_full": "Na1 Nd1 Eu1 W1 O6",
"formula_reduced": "NaNdEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -86.74412298,
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"updated_at": "2021-11-28T01:35:52.315000Z",
"spacegroup": 216
},
{
"id": "mp-1096327",
"created_at": "2022-09-04T14:42:42.978572Z",
"structure_string": "Be2 Fe1 Ru1\n1.0\n-4.276796 4.400779 6.083616\n4.276796 -4.400779 6.083616\n4.276796 4.400779 -6.083616\nBe Fe Ru\n2 1 1\ndirect\n0.000000 0.256964 0.256964 Be\n0.000000 0.743036 0.743036 Be\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Ru\n",
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"elements": [
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"density": 0.6342591792735682,
"density_atomic": 0.008733535940435853,
"volume": 458.0046417946472,
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"formula_full": "Be2 Fe1 Ru1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:54.834000Z",
"spacegroup": 71
},
{
"id": "mp-1028069",
"created_at": "2022-09-04T14:42:42.982525Z",
"structure_string": "Mg14 Mn1 Sb1\n1.0\n6.309849 0.000000 -0.000000\n-3.154924 5.464489 -0.000000\n0.000000 -0.000000 10.336347\nMg Mn Sb\n14 1 1\ndirect\n0.167420 0.833710 0.125000 Mg\n0.164728 0.832364 0.625000 Mg\n0.666290 0.332580 0.125000 Mg\n0.667636 0.335272 0.625000 Mg\n0.666290 0.833710 0.125000 Mg\n0.667636 0.832364 0.625000 Mg\n0.331483 0.168517 0.367907 Mg\n0.331483 0.168517 0.882093 Mg\n0.331483 0.662967 0.367907 Mg\n0.331483 0.662967 0.882093 Mg\n0.837033 0.168517 0.367907 Mg\n0.837033 0.168517 0.882093 Mg\n0.833333 0.666667 0.373663 Mg\n0.833333 0.666667 0.876337 Mg\n0.166667 0.333333 0.125000 Mn\n0.166667 0.333333 0.625000 Sb\n",
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"elements": [
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],
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"density": 2.4086693908772965,
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"volume": 356.39828286839304,
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"formula_full": "Mg14 Mn1 Sb1",
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{
"id": "mp-727111",
"created_at": "2022-09-04T14:42:43.138952Z",
"structure_string": "Mn2 H32 C8 N2 O4 F8\n1.0\n2.805888 8.131759 0.000000\n-2.805888 8.131759 0.000000\n0.000000 1.487676 10.768802\nMn H C N O F\n2 32 8 2 4 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.256821 0.210487 0.274979 H\n0.789513 0.743179 0.225021 H\n0.743179 0.789513 0.725021 H\n0.210487 0.256821 0.774979 H\n0.411760 0.016814 0.387767 H\n0.983186 0.588240 0.112233 H\n0.588240 0.983186 0.612233 H\n0.016814 0.411760 0.887767 H\n0.790481 0.395284 0.094829 H\n0.604716 0.209519 0.405171 H\n0.209519 0.604716 0.905171 H\n0.395284 0.790481 0.594829 H\n0.001551 0.196870 0.219735 H\n0.803130 0.998449 0.280265 H\n0.998449 0.803130 0.780265 H\n0.196870 0.001551 0.719735 H\n0.960602 0.079068 0.122288 H\n0.920932 0.039398 0.377712 H\n0.039398 0.920932 0.877712 H\n0.079068 0.960602 0.622288 H\n0.470529 0.707197 0.257984 H\n0.292803 0.529471 0.242016 H\n0.529471 0.292803 0.742016 H\n0.707197 0.470529 0.757984 H\n0.397442 0.614204 0.386577 H\n0.385796 0.602558 0.113423 H\n0.602558 0.385796 0.613423 H\n0.614204 0.397442 0.886577 H\n0.695757 0.481547 0.375846 H\n0.518453 0.304243 0.124154 H\n0.304243 0.518453 0.624154 H\n0.481547 0.695757 0.875846 H\n0.867383 0.247096 0.164876 C\n0.752904 0.132617 0.335124 C\n0.132617 0.752904 0.835124 C\n0.247096 0.867383 0.664876 C\n0.546885 0.553074 0.323579 C\n0.446926 0.453115 0.176421 C\n0.453115 0.446926 0.676421 C\n0.553074 0.546885 0.823579 C\n0.654156 0.345844 0.250000 N\n0.345844 0.654156 0.750000 N\n0.238786 0.182449 0.364553 O\n0.817551 0.761214 0.135447 O\n0.761214 0.817551 0.635447 O\n0.182449 0.238786 0.864553 O\n0.149526 0.574450 0.439480 F\n0.425550 0.850474 0.060520 F\n0.850474 0.425550 0.560520 F\n0.574449 0.149526 0.939480 F\n0.740126 0.740968 0.380815 F\n0.259032 0.259874 0.119185 F\n0.259874 0.259032 0.619185 F\n0.740968 0.740126 0.880815 F\n",
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"chemical_system": "C-F-H-Mn-N-O",
"density": 1.6294336851060947,
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"volume": 491.41931057043496,
"volume_molar": 5.284636179352349,
"formula_full": "Mn2 H32 C8 N2 O4 F8",
"formula_reduced": "MnH16C4N(OF2)2",
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"energy": -303.67003781,
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{
"id": "mp-1183297",
"created_at": "2022-09-04T14:42:43.283206Z",
"structure_string": "Ba1 Pr1\n1.0\n4.003787 -0.000214 0.000667\n-2.002079 3.467216 -0.000662\n0.001107 -0.000631 6.579148\nBa Pr\n1 1\ndirect\n0.666677 0.333325 0.749997 Ba\n0.333321 0.666673 0.250002 Pr\n",
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"volume": 91.32887315180841,
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{
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"structure_string": "Ti2 V6 O16\n1.0\n-1.174843 -3.605426 -0.000494\n3.420634 -3.108672 6.284770\n-7.105173 4.311551 6.163796\nTi V O\n2 6 16\ndirect\n0.312006 0.333176 0.949592 Ti\n0.305507 0.832580 0.449750 Ti\n0.645835 0.551040 0.754566 V\n0.700131 0.161212 0.563369 V\n0.701528 0.661942 0.063105 V\n0.558011 0.051698 0.254905 V\n0.402948 0.450470 0.251101 V\n0.397422 0.950355 0.751389 V\n0.859131 0.992582 0.713576 O\n0.861370 0.493417 0.213519 O\n0.759388 0.911533 0.434292 O\n0.763405 0.412152 0.933669 O\n0.631977 0.361654 0.631889 O\n0.635452 0.863442 0.129341 O\n0.555671 0.257760 0.368188 O\n0.556707 0.757657 0.868090 O\n0.443768 0.240278 0.124028 O\n0.436686 0.739255 0.623828 O\n0.362485 0.138638 0.864227 O\n0.363816 0.638377 0.364115 O\n0.243056 0.583126 0.067247 O\n0.241171 0.082911 0.567659 O\n0.132627 0.517413 0.779152 O\n0.129903 0.017331 0.279398 O\n",
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"elements": [
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],
"chemical_system": "O-Ti-V",
"density": 3.746482640615843,
"density_atomic": 0.08237088689435379,
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"volume_molar": 7.311006336163166,
"formula_full": "Ti2 V6 O16",
"formula_reduced": "TiV3O8",
"formula_anonymous": "AB3C8",
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"energy_uncorrected": -193.31701146,
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"updated_at": "2021-11-28T01:35:57.801000Z",
"spacegroup": 9
},
{
"id": "mp-1105485",
"created_at": "2022-09-04T14:42:43.005669Z",
"structure_string": "Ca4 Cr4 O10\n1.0\n-5.440028 0.000000 0.000000\n0.000000 0.000000 -5.630514\n2.720014 -7.538508 2.815257\nCa Cr O\n4 4 10\ndirect\n0.888336 0.417907 0.791481 Ca\n0.096855 0.582093 0.208519 Ca\n0.596855 0.126426 0.208519 Ca\n0.388336 0.873574 0.791481 Ca\n0.483831 0.500000 0.000000 Cr\n0.983831 0.000000 0.000000 Cr\n0.282367 0.183441 0.500000 Cr\n0.782367 0.816559 0.500000 Cr\n0.254541 0.770759 0.031366 O\n0.223175 0.229241 0.968634 O\n0.723175 0.239394 0.968634 O\n0.754541 0.760606 0.031366 O\n0.328751 0.426638 0.728339 O\n0.600413 0.573362 0.271661 O\n0.100413 0.198299 0.271661 O\n0.828751 0.801701 0.728339 O\n0.639731 0.133555 0.500000 O\n0.139731 0.866445 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Ca-Cr-O",
"density": 3.7991569775270353,
"density_atomic": 0.07795391431046043,
"volume": 230.90565957102461,
"volume_molar": 7.725257690096398,
"formula_full": "Ca4 Cr4 O10",
"formula_reduced": "Ca2Cr2O5",
"formula_anonymous": "A2B2C5",
"energy": -144.41564597,
"energy_per_atom": -8.023091442777778,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:54.202000Z",
"spacegroup": 46
},
{
"id": "mp-774843",
"created_at": "2022-09-04T14:42:43.031980Z",
"structure_string": "Li4 V3 Co3 Sn2 O16\n1.0\n5.960326 0.000000 0.000000\n2.967937 5.179845 0.000000\n0.133203 0.092496 9.720092\nLi V Co Sn O\n4 3 3 2 16\ndirect\n0.336827 0.329101 0.897357 Li\n0.995366 0.002309 0.995548 Li\n0.996983 0.997974 0.492967 Li\n0.677571 0.667482 0.392316 Li\n0.827079 0.824096 0.720298 V\n0.657316 0.166246 0.218305 V\n0.818168 0.340354 0.712682 V\n0.172871 0.656134 0.214880 Co\n0.177108 0.164873 0.210270 Co\n0.339418 0.830723 0.710389 Co\n0.319565 0.347113 0.493017 Sn\n0.660350 0.666151 0.995299 Sn\n0.155796 0.683396 0.598857 O\n0.041422 0.491050 0.334173 O\n0.380746 0.307790 0.099918 O\n0.970027 0.019136 0.305941 O\n0.975882 0.999494 0.806813 O\n0.137793 0.180291 0.601524 O\n0.483053 0.484741 0.331287 O\n0.504887 0.039114 0.344527 O\n0.312634 0.832967 0.098559 O\n0.668782 0.170650 0.601502 O\n0.524466 0.961495 0.842755 O\n0.539494 0.493887 0.833749 O\n0.697694 0.666503 0.602839 O\n0.838144 0.837659 0.108659 O\n0.966971 0.515888 0.840667 O\n0.823585 0.323678 0.102740 O\n",
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"nelements": 5,
"elements": [
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"O"
],
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"density": 4.70780701247756,
"density_atomic": 0.09330413209138108,
"volume": 300.09389051041273,
"volume_molar": 6.454313035249049,
"formula_full": "Li4 V3 Co3 Sn2 O16",
"formula_reduced": "Li4V3Co3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -201.69320646,
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"updated_at": "2021-11-28T01:35:54.559000Z",
"spacegroup": 1
}
]
}