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{
"id": "mp-1245166",
"created_at": "2022-09-04T14:41:23.107153Z",
"structure_string": "Cr4 Fe28 O48\n1.0\n10.379311 0.260422 0.120402\n0.149994 9.139990 -0.394995\n0.043983 -0.470947 10.371961\nCr Fe O\n4 28 48\ndirect\n0.390875 0.740025 0.163320 Cr\n0.669796 0.315315 0.124230 Cr\n0.183988 0.981844 0.176947 Cr\n0.906904 0.390606 0.218293 Cr\n0.644904 0.823220 0.724625 Fe\n0.676137 0.237918 0.486745 Fe\n0.714623 0.971183 0.975757 Fe\n0.975349 0.152716 0.981004 Fe\n0.641469 0.565114 0.890817 Fe\n0.947264 0.103540 0.409288 Fe\n0.480974 0.426665 0.320490 Fe\n0.107459 0.507502 0.035846 Fe\n0.681310 0.912041 0.279232 Fe\n0.388514 0.453289 0.988275 Fe\n0.294238 0.250793 0.512999 Fe\n0.671015 0.229665 0.823805 Fe\n0.476089 0.117570 0.163881 Fe\n0.144501 0.642537 0.334862 Fe\n0.995466 0.417696 0.515678 Fe\n0.929581 0.754753 0.122999 Fe\n0.604006 0.669819 0.455144 Fe\n0.152994 0.828985 0.909379 Fe\n0.918432 0.684989 0.720926 Fe\n0.502486 0.423306 0.664668 Fe\n0.191736 0.620329 0.664263 Fe\n0.124333 0.003271 0.658974 Fe\n0.187194 0.301236 0.237167 Fe\n0.892091 0.801072 0.455714 Fe\n0.413772 0.787660 0.873604 Fe\n0.147656 0.331132 0.756003 Fe\n0.350180 0.831752 0.448661 Fe\n0.445995 0.033020 0.656589 Fe\n0.244425 0.689532 0.504649 O\n0.060854 0.976335 0.042906 O\n0.509782 0.918692 0.212055 O\n0.283222 0.024774 0.538364 O\n0.500939 0.370097 0.844680 O\n0.738411 0.735744 0.352588 O\n0.617463 0.044956 0.723953 O\n0.842731 0.220315 0.137444 O\n0.568343 0.472649 0.487049 O\n0.690554 0.339336 0.677209 O\n0.471840 0.216547 0.570477 O\n0.294218 0.128794 0.152628 O\n0.512326 0.843304 0.545539 O\n0.262852 0.847982 0.283910 O\n0.107407 0.251606 0.566625 O\n0.999137 0.792429 0.289395 O\n0.088230 0.111607 0.292630 O\n0.824350 0.091806 0.885430 O\n0.576636 0.870800 0.901979 O\n0.225388 0.393184 0.917563 O\n0.053451 0.314171 0.089542 O\n0.070582 0.817908 0.737402 O\n0.082520 0.147546 0.809176 O\n0.782655 0.768546 0.608984 O\n0.041425 0.691263 0.974999 O\n0.781100 0.694580 0.848819 O\n0.465595 0.653766 0.323720 O\n0.319038 0.357452 0.368555 O\n0.331400 0.947352 0.775384 O\n0.867048 0.299382 0.435461 O\n0.252954 0.570177 0.143061 O\n0.995108 0.966433 0.531462 O\n0.541028 0.637968 0.740375 O\n0.985712 0.632056 0.529225 O\n0.725544 0.446094 0.249058 O\n0.270474 0.667360 0.826157 O\n0.293900 0.421931 0.651992 O\n0.296902 0.854839 0.035522 O\n0.049284 0.443030 0.330292 O\n0.488092 0.634318 0.006405 O\n0.773564 0.028102 0.403132 O\n0.584227 0.221473 0.290168 O\n0.603146 0.139619 0.029669 O\n0.478197 0.372897 0.130524 O\n0.033665 0.497821 0.720139 O\n0.923751 0.547381 0.124024 O\n0.716988 0.392319 0.965314 O\n0.782311 0.884000 0.120654 O\n",
"nsites": 80,
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"elements": [
"Cr",
"Fe",
"O"
],
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"density": 4.296367179824908,
"density_atomic": 0.08150313117462687,
"volume": 981.5573812568464,
"volume_molar": 7.388845892432142,
"formula_full": "Cr4 Fe28 O48",
"formula_reduced": "CrFe7O12",
"formula_anonymous": "AB7C12",
"energy": -633.25840617,
"energy_per_atom": -7.915730077125,
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"band_gap": 0.1562999999999998,
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"updated_at": "2021-11-28T01:35:11.355000Z",
"spacegroup": 1
},
{
"id": "mp-570167",
"created_at": "2022-09-04T14:41:27.368531Z",
"structure_string": "Rb12 Sn4 P12 Se44\n1.0\n7.562912 0.000000 0.000000\n0.000000 14.334075 0.000000\n0.000000 6.198940 21.644210\nRb Sn P Se\n12 4 12 44\ndirect\n0.535417 0.155293 0.068417 Rb\n0.821255 0.115839 0.507995 Rb\n0.369120 0.488775 0.230403 Rb\n0.964583 0.655293 0.068417 Rb\n0.035417 0.344707 0.931583 Rb\n0.178745 0.884161 0.492005 Rb\n0.678745 0.615839 0.507995 Rb\n0.869120 0.011225 0.769597 Rb\n0.464583 0.844707 0.931583 Rb\n0.630880 0.511225 0.769597 Rb\n0.321255 0.384161 0.492005 Rb\n0.130880 0.988775 0.230403 Rb\n0.640153 0.778595 0.280193 Sn\n0.859847 0.278595 0.280193 Sn\n0.359847 0.221405 0.719807 Sn\n0.140153 0.721405 0.719807 Sn\n0.853333 0.371928 0.397215 P\n0.353333 0.128072 0.602785 P\n0.631197 0.020017 0.326143 P\n0.436827 0.803404 0.113792 P\n0.146667 0.628072 0.602785 P\n0.868803 0.520017 0.326143 P\n0.063173 0.303404 0.113792 P\n0.131197 0.479983 0.673857 P\n0.646667 0.871928 0.397215 P\n0.936827 0.696596 0.886208 P\n0.563173 0.196596 0.886208 P\n0.368803 0.979983 0.673857 P\n0.654157 0.882651 0.490846 Se\n0.907057 0.702683 0.626192 Se\n0.459765 0.674205 0.081329 Se\n0.367687 0.016903 0.765209 Se\n0.108115 0.917372 0.656527 Se\n0.217423 0.423060 0.058036 Se\n0.717423 0.076940 0.941964 Se\n0.632313 0.983097 0.234791 Se\n0.875690 0.775781 0.190803 Se\n0.151976 0.260123 0.214105 Se\n0.379288 0.704377 0.630249 Se\n0.296106 0.117100 0.885976 Se\n0.891885 0.082628 0.343473 Se\n0.540235 0.325795 0.918671 Se\n0.624310 0.275781 0.190803 Se\n0.348024 0.760123 0.214105 Se\n0.124310 0.224219 0.809197 Se\n0.796106 0.382900 0.114024 Se\n0.608115 0.582628 0.343473 Se\n0.400960 0.099567 0.340660 Se\n0.651976 0.239877 0.785895 Se\n0.879288 0.795623 0.369751 Se\n0.592943 0.202683 0.626192 Se\n0.900960 0.400433 0.659340 Se\n0.040235 0.174205 0.081329 Se\n0.203894 0.617100 0.885976 Se\n0.132313 0.516903 0.765209 Se\n0.782577 0.576940 0.941964 Se\n0.845843 0.382651 0.490846 Se\n0.120712 0.204377 0.630249 Se\n0.599040 0.900433 0.659340 Se\n0.391885 0.417372 0.656527 Se\n0.703894 0.882900 0.114024 Se\n0.848024 0.739877 0.785895 Se\n0.867687 0.483097 0.234791 Se\n0.282577 0.923060 0.058036 Se\n0.620712 0.295623 0.369751 Se\n0.092943 0.297317 0.373808 Se\n0.099040 0.599567 0.340660 Se\n0.154157 0.617349 0.509154 Se\n0.375690 0.724219 0.809197 Se\n0.345843 0.117349 0.509154 Se\n0.959765 0.825795 0.918671 Se\n0.407057 0.797317 0.373808 Se\n",
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"elements": [
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"Sn",
"P",
"Se"
],
"chemical_system": "P-Rb-Se-Sn",
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"density_atomic": 0.030685417591357504,
"volume": 2346.391401897645,
"volume_molar": 19.625415694835212,
"formula_full": "Rb12 Sn4 P12 Se44",
"formula_reduced": "Rb3SnP3Se11",
"formula_anonymous": "AB3C3D11",
"energy": -303.64643077999995,
"energy_per_atom": -4.21731153861111,
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"band_gap": 0.7940000000000003,
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"updated_at": "2021-11-28T01:35:20.574000Z",
"spacegroup": 14
},
{
"id": "mp-643793",
"created_at": "2022-09-04T14:41:30.929581Z",
"structure_string": "Cu6 H4 O4 F8\n1.0\n4.849820 0.000000 0.000000\n0.000000 5.607045 0.000000\n0.000000 5.099499 8.463389\nCu H O F\n6 4 4 8\ndirect\n0.538529 0.336566 0.674437 Cu\n0.961471 0.336566 0.174437 Cu\n0.461471 0.663434 0.325563 Cu\n0.038529 0.663434 0.825563 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.867493 0.326752 0.463049 H\n0.632507 0.326752 0.963049 H\n0.132507 0.673248 0.536951 H\n0.367493 0.673248 0.036951 H\n0.668567 0.324139 0.489067 O\n0.831433 0.324139 0.989067 O\n0.331433 0.675861 0.510933 O\n0.168567 0.675861 0.010933 O\n0.713996 0.041867 0.321326 F\n0.786004 0.041867 0.821326 F\n0.286004 0.958133 0.678674 F\n0.213996 0.958133 0.178674 F\n0.641945 0.673505 0.150490 F\n0.858055 0.673505 0.650490 F\n0.358055 0.326495 0.849510 F\n0.141945 0.326495 0.349510 F\n",
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"elements": [
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"H",
"O",
"F"
],
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"density": 4.338413888568141,
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"volume": 230.14628260266366,
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"formula_full": "Cu6 H4 O4 F8",
"formula_reduced": "Cu3H2(OF2)2",
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"energy": -106.94166443,
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"updated_at": "2021-11-28T01:35:21.349000Z",
"spacegroup": 14
},
{
"id": "mp-1228002",
"created_at": "2022-09-04T14:41:30.029637Z",
"structure_string": "Ba2 La8 Ti8 O30\n1.0\n2.814834 -4.875435 0.000000\n2.814834 4.875435 0.000000\n0.000000 0.000000 22.226902\nBa La Ti O\n2 8 8 30\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.039478 La\n0.333333 0.666667 0.539478 La\n0.666667 0.333333 0.960522 La\n0.666667 0.333333 0.460522 La\n0.666667 0.333333 0.141559 La\n0.666667 0.333333 0.641559 La\n0.333333 0.666667 0.858441 La\n0.333333 0.666667 0.358441 La\n0.333333 0.666667 0.197561 Ti\n0.333333 0.666667 0.697561 Ti\n0.666667 0.333333 0.802439 Ti\n0.666667 0.333333 0.302439 Ti\n0.000000 0.000000 0.088761 Ti\n0.000000 0.000000 0.588761 Ti\n0.000000 0.000000 0.911239 Ti\n0.000000 0.000000 0.411239 Ti\n0.229726 0.887474 0.146784 O\n0.657748 0.770274 0.146784 O\n0.112526 0.342252 0.146784 O\n0.229726 0.342252 0.646784 O\n0.112526 0.770274 0.646784 O\n0.657748 0.887474 0.646784 O\n0.770274 0.112526 0.853216 O\n0.342252 0.229726 0.853216 O\n0.887474 0.657748 0.853216 O\n0.770274 0.657748 0.353216 O\n0.887474 0.229726 0.353216 O\n0.342252 0.112526 0.353216 O\n0.520130 0.000000 0.250000 O\n0.479870 0.479870 0.250000 O\n0.000000 0.520130 0.250000 O\n0.520130 0.520130 0.750000 O\n0.000000 0.479870 0.750000 O\n0.479870 0.000000 0.750000 O\n0.660075 0.762252 0.947620 O\n0.102176 0.339925 0.947620 O\n0.237748 0.897824 0.947620 O\n0.660075 0.897824 0.447620 O\n0.237748 0.339925 0.447620 O\n0.102176 0.762252 0.447620 O\n0.339925 0.237748 0.052380 O\n0.897824 0.660075 0.052380 O\n0.762252 0.102176 0.052380 O\n0.339925 0.102176 0.552380 O\n0.762252 0.660075 0.552380 O\n0.897824 0.237748 0.552380 O\n",
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"elements": [
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],
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"formula_full": "Ba2 La8 Ti8 O30",
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"spacegroup": 165
},
{
"id": "mp-569467",
"created_at": "2022-09-04T14:41:32.835040Z",
"structure_string": "Ag80 Te32 Cl16\n1.0\n7.792915 0.000000 0.000000\n0.000000 19.718659 0.000000\n0.000000 0.011022 19.899007\nAg Te Cl\n80 32 16\ndirect\n0.009913 0.867902 0.736774 Ag\n0.124538 0.987976 0.089216 Ag\n0.755624 0.204880 0.591797 Ag\n0.255624 0.795120 0.908203 Ag\n0.108287 0.932261 0.499908 Ag\n0.875462 0.012024 0.910784 Ag\n0.857779 0.437191 0.682130 Ag\n0.787245 0.718553 0.077266 Ag\n0.949979 0.833982 0.594969 Ag\n0.114763 0.834003 0.234495 Ag\n0.991322 0.385783 0.236681 Ag\n0.355305 0.067886 0.313485 Ag\n0.090167 0.259001 0.169825 Ag\n0.409833 0.259001 0.669825 Ag\n0.642221 0.437191 0.182130 Ag\n0.490087 0.867902 0.236774 Ag\n0.579521 0.310413 0.521671 Ag\n0.979378 0.491549 0.129744 Ag\n0.255421 0.181323 0.530494 Ag\n0.563646 0.283765 0.988317 Ag\n0.436354 0.716235 0.011683 Ag\n0.990087 0.132098 0.263226 Ag\n0.357779 0.562809 0.817870 Ag\n0.744376 0.204880 0.091797 Ag\n0.550021 0.833982 0.094969 Ag\n0.015682 0.019393 0.367884 Ag\n0.479378 0.508451 0.370256 Ag\n0.491322 0.614217 0.263319 Ag\n0.628521 0.659342 0.764833 Ag\n0.287245 0.281447 0.422734 Ag\n0.385237 0.834003 0.734495 Ag\n0.111723 0.498456 0.581395 Ag\n0.644695 0.932114 0.686515 Ag\n0.755421 0.818677 0.969506 Ag\n0.611723 0.501544 0.918605 Ag\n0.244579 0.181323 0.030494 Ag\n0.920479 0.310413 0.021671 Ag\n0.891713 0.067739 0.500092 Ag\n0.984318 0.980607 0.632116 Ag\n0.375462 0.987976 0.589216 Ag\n0.020622 0.508451 0.870256 Ag\n0.909833 0.740999 0.830175 Ag\n0.212755 0.281447 0.922734 Ag\n0.744579 0.818677 0.469506 Ag\n0.520622 0.491549 0.629744 Ag\n0.624538 0.012024 0.410784 Ag\n0.388277 0.498456 0.081395 Ag\n0.888277 0.501544 0.418605 Ag\n0.888417 0.561625 0.999599 Ag\n0.508678 0.385783 0.736681 Ag\n0.371479 0.340658 0.235167 Ag\n0.063646 0.716235 0.511683 Ag\n0.712755 0.718553 0.577266 Ag\n0.515682 0.980607 0.132116 Ag\n0.590167 0.740999 0.330175 Ag\n0.614763 0.165997 0.265505 Ag\n0.128521 0.340658 0.735167 Ag\n0.391713 0.932261 0.999908 Ag\n0.808696 0.266987 0.341230 Ag\n0.936354 0.283765 0.488317 Ag\n0.079521 0.689587 0.978329 Ag\n0.050021 0.166018 0.405031 Ag\n0.611583 0.561625 0.499599 Ag\n0.871479 0.659342 0.264833 Ag\n0.885237 0.165997 0.765505 Ag\n0.191304 0.733013 0.658770 Ag\n0.484318 0.019393 0.867884 Ag\n0.509913 0.132098 0.763226 Ag\n0.388417 0.438375 0.500401 Ag\n0.142221 0.562809 0.317870 Ag\n0.855305 0.932114 0.186515 Ag\n0.691304 0.266987 0.841230 Ag\n0.144695 0.067886 0.813485 Ag\n0.008678 0.614217 0.763319 Ag\n0.111583 0.438375 0.000401 Ag\n0.608287 0.067739 0.000092 Ag\n0.244376 0.795120 0.408203 Ag\n0.308696 0.733013 0.158770 Ag\n0.449979 0.166018 0.905031 Ag\n0.420479 0.689587 0.478329 Ag\n0.728775 0.436795 0.041570 Te\n0.731976 0.525710 0.785857 Te\n0.716284 0.945789 0.540223 Te\n0.762508 0.033089 0.778952 Te\n0.773793 0.678223 0.437949 Te\n0.770997 0.291853 0.704481 Te\n0.262508 0.966911 0.721048 Te\n0.227467 0.212654 0.795528 Te\n0.231976 0.474290 0.714143 Te\n0.727467 0.787346 0.704472 Te\n0.195863 0.815277 0.050286 Te\n0.771225 0.436795 0.541570 Te\n0.772533 0.787346 0.204472 Te\n0.768024 0.525710 0.285857 Te\n0.726207 0.678223 0.937949 Te\n0.729003 0.291853 0.204481 Te\n0.272533 0.212654 0.295529 Te\n0.268024 0.474290 0.214143 Te\n0.304137 0.815277 0.550286 Te\n0.271225 0.563205 0.958430 Te\n0.737492 0.033089 0.278952 Te\n0.226207 0.321777 0.562051 Te\n0.237492 0.966911 0.221048 Te\n0.229003 0.708147 0.295519 Te\n0.216284 0.054211 0.959777 Te\n0.804137 0.184723 0.949714 Te\n0.270997 0.708147 0.795519 Te\n0.273793 0.321777 0.062051 Te\n0.695863 0.184723 0.449714 Te\n0.283716 0.054211 0.459777 Te\n0.783716 0.945789 0.040223 Te\n0.228775 0.563205 0.458430 Te\n0.986293 0.369967 0.872382 Cl\n0.986607 0.876831 0.874771 Cl\n0.011867 0.374563 0.376922 Cl\n0.513190 0.878666 0.879222 Cl\n0.486607 0.123169 0.625229 Cl\n0.488133 0.374563 0.876922 Cl\n0.511867 0.625437 0.123078 Cl\n0.486810 0.121334 0.120778 Cl\n0.013707 0.630033 0.127618 Cl\n0.986810 0.878666 0.379222 Cl\n0.513707 0.369967 0.372382 Cl\n0.988133 0.625437 0.623078 Cl\n0.486293 0.630033 0.627618 Cl\n0.013393 0.123169 0.125229 Cl\n0.513393 0.876831 0.374771 Cl\n0.013190 0.121334 0.620778 Cl\n",
"nsites": 128,
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"elements": [
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],
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"updated_at": "2021-11-28T01:35:13.184000Z",
"spacegroup": 14
},
{
"id": "mp-764236",
"created_at": "2022-09-04T14:41:20.330589Z",
"structure_string": "Li8 Mn4 C4 O20\n1.0\n2.909030 0.000000 0.000000\n0.000000 9.438200 0.000000\n0.000000 0.000000 11.829750\nLi Mn C O\n8 4 4 20\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.005902 0.283771 Li\n0.500000 0.494098 0.783771 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.505902 0.216229 Li\n0.500000 0.994098 0.716229 Li\n0.000000 0.243175 0.113359 Mn\n0.000000 0.256825 0.613359 Mn\n0.000000 0.743175 0.386641 Mn\n0.000000 0.756825 0.886641 Mn\n0.000000 0.238729 0.862075 C\n0.000000 0.261271 0.362075 C\n0.000000 0.738729 0.637925 C\n0.000000 0.761271 0.137925 C\n0.500000 0.117180 0.143609 O\n0.000000 0.128011 0.363393 O\n0.500000 0.129596 0.580224 O\n0.000000 0.160796 0.954623 O\n0.000000 0.165488 0.767700 O\n0.000000 0.334512 0.267700 O\n0.000000 0.339204 0.454623 O\n0.500000 0.370404 0.080224 O\n0.000000 0.371989 0.863393 O\n0.500000 0.382820 0.643609 O\n0.500000 0.617180 0.356391 O\n0.000000 0.628011 0.136607 O\n0.500000 0.629596 0.919776 O\n0.000000 0.660796 0.545377 O\n0.000000 0.665488 0.732300 O\n0.000000 0.834512 0.232300 O\n0.000000 0.839204 0.045377 O\n0.500000 0.870404 0.419776 O\n0.000000 0.871989 0.636607 O\n0.500000 0.882820 0.856391 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O",
"density": 3.2889488450298074,
"density_atomic": 0.11083822392490966,
"volume": 324.7976981694435,
"volume_molar": 5.433270713612175,
"formula_full": "Li8 Mn4 C4 O20",
"formula_reduced": "Li2MnCO5",
"formula_anonymous": "ABC2D5",
"energy": -262.1750817,
"energy_per_atom": -7.282641158333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.7630817,
"band_gap": 0.5015000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9896713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.333000Z",
"spacegroup": 55
}
]
}