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{
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"results": [
{
"id": "mp-1207710",
"created_at": "2022-09-04T14:47:57.104829Z",
"structure_string": "Yb11 Mn12 C18\n1.0\n-5.089262 5.089262 5.089262\n5.089262 -5.089262 5.089262\n5.089262 5.089262 -5.089262\nYb Mn C\n11 12 18\ndirect\n0.411849 0.411849 0.411849 Yb\n0.588151 0.000000 0.000000 Yb\n0.000000 0.588151 0.000000 Yb\n0.000000 0.000000 0.588151 Yb\n0.250000 0.750000 0.500000 Yb\n0.750000 0.250000 0.500000 Yb\n0.750000 0.500000 0.250000 Yb\n0.250000 0.500000 0.750000 Yb\n0.500000 0.250000 0.750000 Yb\n0.500000 0.750000 0.250000 Yb\n0.000000 0.000000 0.000000 Yb\n0.844076 0.658293 0.658293 Mn\n0.155924 0.814217 0.814217 Mn\n0.000000 0.341707 0.185783 Mn\n0.658293 0.658293 0.844076 Mn\n0.000000 0.185783 0.341707 Mn\n0.814217 0.814217 0.155924 Mn\n0.341707 0.185783 0.000000 Mn\n0.185783 0.341707 0.000000 Mn\n0.658293 0.844076 0.658293 Mn\n0.185783 0.000000 0.341707 Mn\n0.341707 0.000000 0.185783 Mn\n0.814217 0.155924 0.814217 Mn\n0.567186 0.567186 0.000000 C\n0.432814 0.432814 0.000000 C\n0.567186 0.000000 0.567186 C\n0.432814 0.000000 0.432814 C\n0.000000 0.567186 0.567186 C\n0.000000 0.432814 0.432814 C\n0.496399 0.709284 0.709284 C\n0.503601 0.212885 0.212885 C\n0.000000 0.290716 0.787115 C\n0.709284 0.709284 0.496399 C\n0.000000 0.787115 0.290716 C\n0.212885 0.212885 0.503601 C\n0.290716 0.787115 0.000000 C\n0.787115 0.290716 0.000000 C\n0.709284 0.496399 0.709284 C\n0.787115 0.000000 0.290716 C\n0.290716 0.000000 0.787115 C\n0.212885 0.503601 0.212885 C\n",
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"elements": [
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"chemical_system": "C-Mn-Yb",
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"formula_full": "Yb11 Mn12 C18",
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"formula_anonymous": "A11B12C18",
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"spacegroup": 217
},
{
"id": "mp-1211011",
"created_at": "2022-09-04T14:47:57.077777Z",
"structure_string": "Na24 Tb8 P16 O64\n1.0\n5.339941 0.000000 0.000000\n0.000000 13.973591 0.000000\n0.000000 0.000000 18.599694\nNa Tb P O\n24 8 16 64\ndirect\n0.008107 0.782470 0.508412 Na\n0.991893 0.217530 0.008412 Na\n0.991893 0.282470 0.508412 Na\n0.008107 0.717530 0.008412 Na\n0.008233 0.047598 0.850646 Na\n0.991767 0.952402 0.350646 Na\n0.991767 0.547598 0.850646 Na\n0.008233 0.452402 0.350646 Na\n0.003370 0.139011 0.672183 Na\n0.996630 0.860989 0.172183 Na\n0.996630 0.639011 0.672183 Na\n0.003370 0.360989 0.172183 Na\n0.519939 0.203008 0.770881 Na\n0.480061 0.796992 0.270881 Na\n0.480061 0.703008 0.770881 Na\n0.519939 0.296992 0.270881 Na\n0.462620 0.030961 0.611756 Na\n0.537380 0.969039 0.111756 Na\n0.537380 0.530961 0.611756 Na\n0.462620 0.469039 0.111756 Na\n0.499925 0.111589 0.950737 Na\n0.500075 0.888411 0.450737 Na\n0.500075 0.611589 0.950737 Na\n0.499925 0.388411 0.450737 Na\n0.070112 0.388707 0.695938 Tb\n0.929888 0.611293 0.195938 Tb\n0.929888 0.888707 0.695938 Tb\n0.070112 0.111293 0.195938 Tb\n0.445939 0.361540 0.927061 Tb\n0.554061 0.638460 0.427061 Tb\n0.554061 0.861540 0.927061 Tb\n0.445939 0.138460 0.427061 Tb\n0.029429 0.524375 0.519364 P\n0.970571 0.475625 0.019364 P\n0.970571 0.024375 0.519364 P\n0.029429 0.975625 0.019364 P\n0.006503 0.776583 0.847294 P\n0.993497 0.223417 0.347294 P\n0.993497 0.276583 0.847294 P\n0.006503 0.723417 0.347294 P\n0.518984 0.474025 0.775142 P\n0.481016 0.525975 0.275142 P\n0.481016 0.974025 0.775142 P\n0.518984 0.025975 0.275142 P\n0.537937 0.273048 0.603461 P\n0.462063 0.726952 0.103461 P\n0.462063 0.773048 0.603461 P\n0.537937 0.226952 0.103461 P\n0.426333 0.191839 0.649055 O\n0.573667 0.808161 0.149055 O\n0.573667 0.691839 0.649055 O\n0.426333 0.308161 0.149055 O\n0.300983 0.528302 0.736906 O\n0.699017 0.471698 0.236906 O\n0.699017 0.028302 0.736906 O\n0.300983 0.971698 0.236906 O\n0.122536 0.118259 0.506007 O\n0.877464 0.881741 0.006007 O\n0.877464 0.618259 0.506007 O\n0.122536 0.381741 0.006007 O\n0.208550 0.223337 0.888056 O\n0.791450 0.776663 0.388056 O\n0.791450 0.723337 0.888056 O\n0.208550 0.276663 0.388056 O\n0.312008 0.540799 0.500045 O\n0.687992 0.459201 0.000045 O\n0.687992 0.040799 0.500045 O\n0.312008 0.959201 0.000045 O\n0.080083 0.557535 0.973510 O\n0.919917 0.442465 0.473510 O\n0.919917 0.057535 0.973510 O\n0.080083 0.942465 0.473510 O\n0.229168 0.000543 0.738348 O\n0.770832 0.999457 0.238348 O\n0.770832 0.500543 0.738348 O\n0.229168 0.499457 0.238348 O\n0.384475 0.367050 0.614329 O\n0.615525 0.632950 0.114329 O\n0.615525 0.867050 0.614329 O\n0.384475 0.132950 0.114329 O\n0.463872 0.365808 0.768822 O\n0.536128 0.634192 0.268822 O\n0.536128 0.865808 0.768822 O\n0.463872 0.134192 0.268822 O\n0.047308 0.384873 0.852354 O\n0.952692 0.615127 0.352354 O\n0.952692 0.884873 0.852354 O\n0.047308 0.115127 0.352354 O\n0.181433 0.790859 0.625183 O\n0.818567 0.209141 0.125183 O\n0.818567 0.290859 0.625183 O\n0.181433 0.709141 0.125183 O\n0.008293 0.746138 0.766836 O\n0.991707 0.253862 0.266836 O\n0.991707 0.246138 0.766836 O\n0.008293 0.753862 0.266836 O\n0.472263 0.002661 0.856097 O\n0.527737 0.997339 0.356097 O\n0.527737 0.502661 0.856097 O\n0.472263 0.497339 0.356097 O\n0.994684 0.002160 0.601316 O\n0.005316 0.997840 0.101316 O\n0.005316 0.502160 0.601316 O\n0.994684 0.497840 0.101316 O\n0.738902 0.249744 0.882336 O\n0.261098 0.750256 0.382336 O\n0.261098 0.749744 0.882336 O\n0.738902 0.250256 0.382336 O\n0.532851 0.249798 0.521324 O\n0.467149 0.750202 0.021324 O\n0.467149 0.749798 0.521324 O\n0.532851 0.250202 0.021324 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Na-O-P-Tb",
"density": 3.9994114954727475,
"density_atomic": 0.08069892272257963,
"volume": 1387.8747847108782,
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"formula_full": "Na24 Tb8 P16 O64",
"formula_reduced": "Na3Tb(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -802.88911001,
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"updated_at": "2021-11-28T01:38:16.149000Z",
"spacegroup": 29
},
{
"id": "mp-1247268",
"created_at": "2022-09-04T14:47:57.078910Z",
"structure_string": "Sr2 Mg10 N8\n1.0\n8.381749 0.000000 0.000000\n0.000000 6.772057 0.000000\n0.000000 0.000000 5.291714\nSr Mg N\n2 10 8\ndirect\n0.750000 0.250000 0.717763 Sr\n0.250000 0.750000 0.282237 Sr\n0.572161 0.503702 0.267148 Mg\n0.927839 0.503702 0.267148 Mg\n0.572161 0.996298 0.267148 Mg\n0.927839 0.996298 0.267148 Mg\n0.427839 0.496298 0.732852 Mg\n0.072161 0.496298 0.732852 Mg\n0.427839 0.003702 0.732852 Mg\n0.072161 0.003702 0.732852 Mg\n0.750000 0.750000 0.769033 Mg\n0.250000 0.250000 0.230967 Mg\n0.750000 0.989605 0.010170 N\n0.750000 0.510395 0.010170 N\n0.250000 0.010395 0.989830 N\n0.250000 0.489605 0.989830 N\n0.522151 0.750000 0.523539 N\n0.977849 0.750000 0.523539 N\n0.477849 0.250000 0.476461 N\n0.022151 0.250000 0.476461 N\n",
"nsites": 20,
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"elements": [
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],
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"density": 2.9319381846689954,
"density_atomic": 0.06658530225988317,
"volume": 300.36658723782284,
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"formula_full": "Sr2 Mg10 N8",
"formula_reduced": "SrMg5N4",
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"updated_at": "2021-11-28T01:38:18.640000Z",
"spacegroup": 59
},
{
"id": "mp-1097426",
"created_at": "2022-09-04T14:47:57.086679Z",
"structure_string": "Ca2 Hg1 Pd1\n1.0\n-5.913170 6.169882 8.703055\n5.913170 -6.169882 8.703055\n5.913170 6.169882 -8.703055\nCa Hg Pd\n2 1 1\ndirect\n0.000000 0.217905 0.217905 Ca\n0.000000 0.782095 0.782095 Ca\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"volume": 1270.0737569959156,
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"formula_full": "Ca2 Hg1 Pd1",
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"spacegroup": 71
},
{
"id": "mp-752731",
"created_at": "2022-09-04T14:47:57.144352Z",
"structure_string": "Li2 Cr1 Si7 O16\n1.0\n4.063725 6.587300 -0.116681\n-3.992266 6.550988 0.062210\n-3.053152 -0.042586 6.589809\nLi Cr Si O\n2 1 7 16\ndirect\n0.457478 0.706846 0.720905 Li\n0.771348 0.383433 0.363665 Li\n0.859793 0.358440 0.871301 Cr\n0.404383 0.813277 0.137637 Si\n0.173006 0.587011 0.155222 Si\n0.815524 0.824739 0.721275 Si\n0.200608 0.125499 0.706199 Si\n0.161119 0.193372 0.275028 Si\n0.794503 0.839792 0.282333 Si\n0.546942 0.206987 0.840463 Si\n0.051774 0.707647 0.907511 O\n0.342144 0.882477 0.890386 O\n0.239921 0.021788 0.164738 O\n0.019546 0.686809 0.272399 O\n0.304404 0.258068 0.766904 O\n0.719521 0.679580 0.747055 O\n0.379176 0.612889 0.223140 O\n0.255098 0.051352 0.519672 O\n0.841939 0.870740 0.498867 O\n0.547106 0.419172 0.789798 O\n0.652171 0.726889 0.264287 O\n0.268680 0.333101 0.236032 O\n0.952305 0.257328 0.651604 O\n0.670579 0.056296 0.728037 O\n0.662235 0.064868 0.091286 O\n0.908697 0.331600 0.174258 O\n",
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"formula_full": "Li2 Cr1 Si7 O16",
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{
"id": "mp-1219462",
"created_at": "2022-09-04T14:47:57.155945Z",
"structure_string": "Sb1 Te2\n1.0\n2.227267 -3.857739 0.000000\n2.227267 3.857739 0.000000\n0.000000 0.000000 5.627354\nSb Te\n1 2\ndirect\n0.000000 0.000000 0.000000 Sb\n0.666667 0.333333 0.313347 Te\n0.333333 0.666667 0.686653 Te\n",
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"formula_full": "Sb1 Te2",
"formula_reduced": "SbTe2",
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"energy": -11.58699434,
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{
"id": "mp-1027049",
"created_at": "2022-09-04T14:47:57.160585Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.672842 -2.897448 0.000000\n1.672842 2.897448 0.000000\n0.000000 0.000000 38.119104\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.331823 Te\n0.333333 0.666667 0.231685 Te\n0.333333 0.666667 0.093915 Mo\n0.333333 0.666667 0.469712 Mo\n0.666667 0.333333 0.281761 W\n0.666667 0.333333 0.657543 W\n0.333333 0.666667 0.701518 Se\n0.666667 0.333333 0.425948 Se\n0.666667 0.333333 0.513446 Se\n0.333333 0.666667 0.613566 Se\n0.666667 0.333333 0.054142 S\n0.666667 0.333333 0.133689 S\n",
"nsites": 12,
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],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.368780059166794,
"density_atomic": 0.03247416494467201,
"volume": 369.5245134230565,
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"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
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{
"id": "mp-1384628",
"created_at": "2022-09-04T14:47:57.166804Z",
"structure_string": "Ca2 Cr4 S8\n1.0\n-3.670363 3.670363 5.465123\n3.670363 -3.670363 5.465123\n3.670363 3.670363 -5.465123\nCa Cr S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Ca\n0.250000 0.750000 0.500000 Ca\n0.875000 0.125000 0.250000 Cr\n0.375000 0.125000 0.250000 Cr\n0.875000 0.625000 0.750000 Cr\n0.875000 0.125000 0.750000 Cr\n0.682600 0.901095 0.781505 S\n0.098905 0.880409 0.781505 S\n0.098905 0.317400 0.218495 S\n0.067400 0.348905 0.718495 S\n0.630409 0.348905 0.281505 S\n0.651095 0.369591 0.718495 S\n0.119591 0.901095 0.218495 S\n0.651095 0.932600 0.281505 S\n",
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"volume": 294.49502911142986,
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"formula_full": "Ca2 Cr4 S8",
"formula_reduced": "Ca(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -93.82876647,
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{
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"structure_string": "Mn16 Ag16 P48 O144\n1.0\n14.811416 0.000000 0.000000\n0.000000 14.771869 0.000000\n0.000000 0.000000 14.786283\nMn Ag P O\n16 16 48 144\ndirect\n0.115744 0.865770 0.376549 Mn\n0.384256 0.134230 0.876549 Mn\n0.615744 0.634230 0.623451 Mn\n0.884256 0.365770 0.123451 Mn\n0.625926 0.123487 0.374909 Mn\n0.874074 0.876513 0.874909 Mn\n0.125926 0.376513 0.625091 Mn\n0.374074 0.623487 0.125091 Mn\n0.622191 0.873415 0.124613 Mn\n0.877809 0.126585 0.624613 Mn\n0.122191 0.626585 0.875387 Mn\n0.377809 0.373415 0.375387 Mn\n0.866926 0.614888 0.372646 Mn\n0.633074 0.385112 0.872646 Mn\n0.366926 0.885112 0.627354 Mn\n0.133074 0.114888 0.127354 Mn\n0.000887 0.508946 0.506822 Ag\n0.499113 0.491054 0.006822 Ag\n0.500887 0.991054 0.493178 Ag\n0.999113 0.008946 0.993178 Ag\n0.501863 0.494241 0.503088 Ag\n0.998137 0.505759 0.003088 Ag\n0.001863 0.005759 0.496912 Ag\n0.498137 0.994241 0.996912 Ag\n0.254441 0.755493 0.250877 Ag\n0.245559 0.244507 0.750877 Ag\n0.754441 0.744507 0.749123 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},
{
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"formula_full": "Hf2 H1 C1",
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{
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"structure_string": "K2 Li1 Mo1 Cl6\n1.0\n0.000000 5.034784 5.034784\n5.034784 0.000000 5.034784\n5.034784 5.034784 0.000000\nK Li Mo Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mo\n0.755706 0.244294 0.244294 Cl\n0.244294 0.244294 0.755706 Cl\n0.244294 0.755706 0.755706 Cl\n0.244294 0.755706 0.244294 Cl\n0.755706 0.244294 0.755706 Cl\n0.755706 0.755706 0.244294 Cl\n",
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],
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"formula_full": "K2 Li1 Mo1 Cl6",
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{
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"structure_string": "Mn2 H42 C14 S6 N2\n1.0\n9.727884 0.000000 0.000000\n-2.011150 9.728871 0.000000\n-2.955059 -5.436612 7.845454\nMn H C S N\n2 42 14 6 2\ndirect\n0.182839 0.107518 0.462361 Mn\n0.817161 0.892482 0.537639 Mn\n0.883098 0.002584 0.881114 H\n0.462431 0.665105 0.475286 H\n0.614870 0.117901 0.738079 H\n0.288401 0.486001 0.554723 H\n0.813938 0.533618 0.618540 H\n0.536451 0.528449 0.700592 H\n0.843488 0.760806 0.868545 H\n0.362828 0.348800 0.777995 H\n0.069888 0.798321 0.236663 H\n0.156512 0.239194 0.131455 H\n0.116902 0.997416 0.118886 H\n0.591820 0.883094 0.200855 H\n0.151467 0.640849 0.368076 H\n0.036141 0.855739 0.072026 H\n0.577840 0.083366 0.314435 H\n0.038820 0.745227 0.822111 H\n0.186062 0.466382 0.381460 H\n0.848533 0.359151 0.631924 H\n0.463549 0.471551 0.299408 H\n0.733192 0.256028 0.115761 H\n0.514800 0.867683 0.072505 H\n0.871943 0.593386 0.854072 H\n0.128057 0.406614 0.145928 H\n0.422160 0.916634 0.685565 H\n0.537569 0.334895 0.524714 H\n0.746244 0.338007 0.461231 H\n0.961180 0.254773 0.177889 H\n0.385891 0.729525 0.696128 H\n0.408180 0.116906 0.799145 H\n0.637172 0.651200 0.222005 H\n0.485200 0.132317 0.927495 H\n0.253756 0.661993 0.538769 H\n0.963859 0.144261 0.927974 H\n0.715215 0.368688 0.824093 H\n0.614109 0.270475 0.303872 H\n0.385130 0.882099 0.261921 H\n0.930112 0.201679 0.763337 H\n0.558489 0.633574 0.094873 H\n0.441511 0.366426 0.905127 H\n0.284785 0.631312 0.175907 H\n0.711599 0.513999 0.445277 H\n0.266808 0.743972 0.884239 H\n0.475262 0.400263 0.776049 C\n0.062490 0.279660 0.198515 C\n0.521641 0.162531 0.797949 C\n0.242618 0.594689 0.308036 C\n0.027816 0.875811 0.175553 C\n0.654184 0.385247 0.516951 C\n0.757382 0.405311 0.691964 C\n0.345816 0.614753 0.483049 C\n0.524738 0.599737 0.223951 C\n0.606389 0.204899 0.236720 C\n0.393611 0.795101 0.763280 C\n0.972184 0.124189 0.824447 C\n0.478359 0.837469 0.202051 C\n0.937510 0.720340 0.801485 C\n0.806973 0.839017 0.329975 S\n0.554360 0.783520 0.807053 S\n0.193027 0.160983 0.670025 S\n0.967277 0.179460 0.427354 S\n0.445640 0.216480 0.192947 S\n0.032723 0.820540 0.572646 S\n0.602300 0.338274 0.695489 N\n0.397700 0.661726 0.304511 N\n",
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"elements": [
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],
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"formula_full": "Mn2 H42 C14 S6 N2",
"formula_reduced": "MnH21C7S3N",
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"updated_at": "2021-11-28T01:38:18.712000Z",
"spacegroup": 2
}
]
}