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{
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"results": [
{
"id": "mp-771184",
"created_at": "2022-09-04T14:40:24.381256Z",
"structure_string": "Cr10 Fe5 O24\n1.0\n2.992982 5.187886 0.000000\n-2.992982 5.187886 0.000000\n0.000000 0.006555 14.669309\nCr Fe O\n10 5 24\ndirect\n0.171717 0.171717 0.207415 Cr\n0.657561 0.171391 0.207682 Cr\n0.837987 0.324037 0.540768 Cr\n0.324037 0.837987 0.540768 Cr\n0.171391 0.657561 0.207682 Cr\n0.837755 0.837755 0.540973 Cr\n0.665230 0.665230 0.714286 Cr\n0.000200 0.000200 0.378033 Cr\n0.993199 0.505554 0.873926 Cr\n0.505554 0.993199 0.873926 Cr\n0.333267 0.333267 0.045211 Fe\n0.666635 0.666635 0.332858 Fe\n0.000836 0.000836 0.000928 Fe\n0.504995 0.504995 0.873960 Fe\n0.333058 0.333058 0.666766 Fe\n0.312990 0.843680 0.288509 O\n0.843680 0.312990 0.288509 O\n0.479599 0.041054 0.129316 O\n0.041054 0.479599 0.129316 O\n0.144348 0.144348 0.464954 O\n0.333380 0.333380 0.275678 O\n0.479429 0.479429 0.129302 O\n0.666496 0.666496 0.465326 O\n0.509299 0.509299 0.622138 O\n0.000259 0.000259 0.132381 O\n0.843408 0.843408 0.288724 O\n0.977872 0.510207 0.622961 O\n0.510207 0.977872 0.622961 O\n0.813111 0.374755 0.795200 O\n0.712173 0.145082 0.464595 O\n0.374755 0.813111 0.795200 O\n0.145082 0.712173 0.464595 O\n0.812056 0.812056 0.796695 O\n0.663826 0.663826 0.942905 O\n0.000654 0.000654 0.607789 O\n0.177246 0.177246 0.956147 O\n0.333886 0.333886 0.799531 O\n0.645951 0.175839 0.956042 O\n0.175839 0.645951 0.956042 O\n",
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"elements": [
"Cr",
"Fe",
"O"
],
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"density": 4.312833104728574,
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"volume": 455.54803920827266,
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"formula_full": "Cr10 Fe5 O24",
"formula_reduced": "Cr10Fe5O24",
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"energy": -334.3233865899999,
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"spacegroup": 8
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{
"id": "mp-29060",
"created_at": "2022-09-04T14:40:14.350645Z",
"structure_string": "Ba20 Si8 N24\n1.0\n6.225961 0.000000 0.000000\n0.000000 10.537244 0.000000\n0.000000 0.000000 15.517376\nBa Si N\n20 8 24\ndirect\n0.343137 0.537241 0.818419 Ba\n0.843137 0.962759 0.181581 Ba\n0.656863 0.037241 0.681581 Ba\n0.156863 0.462759 0.318419 Ba\n0.408026 0.865769 0.009254 Ba\n0.908026 0.634231 0.990746 Ba\n0.591974 0.365769 0.490746 Ba\n0.091974 0.134231 0.509254 Ba\n0.426037 0.473893 0.099567 Ba\n0.926037 0.026107 0.900433 Ba\n0.573963 0.973893 0.400433 Ba\n0.073963 0.526107 0.599567 Ba\n0.422629 0.206948 0.934812 Ba\n0.922629 0.293052 0.065188 Ba\n0.577371 0.706948 0.565188 Ba\n0.077371 0.793052 0.434812 Ba\n0.669398 0.258798 0.268782 Ba\n0.169398 0.241202 0.731218 Ba\n0.330602 0.758798 0.231218 Ba\n0.830602 0.741202 0.768782 Ba\n0.191956 0.135270 0.305283 Si\n0.691956 0.364730 0.694717 Si\n0.808044 0.635270 0.194717 Si\n0.308044 0.864730 0.805283 Si\n0.309051 0.120265 0.147071 Si\n0.809051 0.379735 0.852929 Si\n0.690949 0.620265 0.352929 Si\n0.190949 0.879735 0.647071 Si\n0.048174 0.573773 0.150669 N\n0.548174 0.926227 0.849331 N\n0.951826 0.073773 0.349331 N\n0.451826 0.426227 0.650669 N\n0.945935 0.819319 0.607161 N\n0.445935 0.680681 0.392839 N\n0.054065 0.319319 0.892839 N\n0.554065 0.180681 0.107161 N\n0.145510 0.978799 0.742835 N\n0.645510 0.521201 0.257165 N\n0.854490 0.478799 0.757165 N\n0.354490 0.021201 0.242835 N\n0.147898 0.057823 0.063619 N\n0.647898 0.442177 0.936381 N\n0.852102 0.557823 0.436381 N\n0.352102 0.942177 0.563619 N\n0.156384 0.235166 0.212249 N\n0.656384 0.264834 0.787751 N\n0.843616 0.735166 0.287751 N\n0.343616 0.764834 0.712249 N\n0.148341 0.790464 0.885230 N\n0.648341 0.709536 0.114770 N\n0.851659 0.290464 0.614770 N\n0.351659 0.209536 0.385230 N\n",
"nsites": 52,
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"elements": [
"Ba",
"Si",
"N"
],
"chemical_system": "Ba-N-Si",
"density": 5.394883955991555,
"density_atomic": 0.05108008690309814,
"volume": 1018.0092312420492,
"volume_molar": 11.789605549075018,
"formula_full": "Ba20 Si8 N24",
"formula_reduced": "Ba5(SiN3)2",
"formula_anonymous": "A2B5C6",
"energy": -334.33448022,
"energy_per_atom": -6.429509234999999,
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"updated_at": "2021-11-28T01:34:53.316000Z",
"spacegroup": 19
},
{
"id": "mp-1213196",
"created_at": "2022-09-04T14:42:14.362611Z",
"structure_string": "Eu4 Ga4 Ge8 O28\n1.0\n6.669027 0.000000 0.000000\n0.000000 7.367419 0.000000\n0.000000 6.031246 11.550693\nEu Ga Ge O\n4 4 8 28\ndirect\n0.354163 0.742385 0.525878 Eu\n0.645837 0.257615 0.474122 Eu\n0.854163 0.257615 0.974122 Eu\n0.145837 0.742385 0.025878 Eu\n0.400164 0.713068 0.269152 Ga\n0.599836 0.286932 0.730848 Ga\n0.900164 0.286932 0.230848 Ga\n0.099836 0.713068 0.769152 Ga\n0.658068 0.711364 0.047013 Ge\n0.341932 0.288636 0.952987 Ge\n0.158068 0.288636 0.452987 Ge\n0.841932 0.711364 0.547013 Ge\n0.910767 0.801104 0.282275 Ge\n0.089233 0.198896 0.717725 Ge\n0.410767 0.198896 0.217725 Ge\n0.589233 0.801104 0.782275 Ge\n0.373092 0.932139 0.304531 O\n0.626908 0.067861 0.695469 O\n0.873092 0.067861 0.195469 O\n0.126908 0.932139 0.804531 O\n0.824297 0.908933 0.022424 O\n0.175703 0.091067 0.977576 O\n0.324297 0.091067 0.477576 O\n0.675703 0.908933 0.522424 O\n0.608734 0.275921 0.279289 O\n0.391266 0.724079 0.720711 O\n0.108734 0.724079 0.220711 O\n0.891266 0.275921 0.779289 O\n0.996933 0.748694 0.426000 O\n0.003067 0.251306 0.574000 O\n0.496933 0.251306 0.074000 O\n0.503067 0.748694 0.926000 O\n0.447464 0.703103 0.130435 O\n0.552536 0.296897 0.869565 O\n0.947464 0.296897 0.369565 O\n0.052536 0.703103 0.630435 O\n0.838388 0.510538 0.081463 O\n0.161612 0.489462 0.918537 O\n0.338388 0.489462 0.418537 O\n0.661612 0.510538 0.581463 O\n0.687503 0.656884 0.313904 O\n0.312497 0.343116 0.686096 O\n0.187503 0.343116 0.186096 O\n0.812497 0.656884 0.813904 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Eu",
"Ga",
"Ge",
"O"
],
"chemical_system": "Eu-Ga-Ge-O",
"density": 5.60563719598425,
"density_atomic": 0.0775294655052801,
"volume": 567.5261619984134,
"volume_molar": 7.767550983038655,
"formula_full": "Eu4 Ga4 Ge8 O28",
"formula_reduced": "EuGaGe2O7",
"formula_anonymous": "ABC2D7",
"energy": -334.34817141,
"energy_per_atom": -7.5988220775,
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"updated_at": "2021-11-28T01:35:40.075000Z",
"spacegroup": 14
},
{
"id": "mp-1201365",
"created_at": "2022-09-04T14:41:18.918246Z",
"structure_string": "Pu8 Re4 B24\n1.0\n3.654085 0.000000 0.000000\n0.000000 9.298407 0.000000\n0.000000 0.000000 11.426676\nPu Re B\n8 4 24\ndirect\n0.000000 0.333285 0.408891 Pu\n0.000000 0.666715 0.591109 Pu\n0.000000 0.833285 0.091109 Pu\n0.000000 0.166715 0.908891 Pu\n0.000000 0.953115 0.389591 Pu\n0.000000 0.046885 0.610409 Pu\n0.000000 0.453115 0.110409 Pu\n0.000000 0.546885 0.889591 Pu\n0.000000 0.643383 0.319750 Re\n0.000000 0.356617 0.680250 Re\n0.000000 0.143383 0.180250 Re\n0.000000 0.856617 0.819750 Re\n0.500000 0.552299 0.431944 B\n0.500000 0.447701 0.568056 B\n0.500000 0.052299 0.068056 B\n0.500000 0.947701 0.931944 B\n0.500000 0.744085 0.422086 B\n0.500000 0.255915 0.577914 B\n0.500000 0.244085 0.077914 B\n0.500000 0.755915 0.922086 B\n0.500000 0.800108 0.271502 B\n0.500000 0.199892 0.728498 B\n0.500000 0.300108 0.228498 B\n0.500000 0.699892 0.771502 B\n0.500000 0.641081 0.187838 B\n0.500000 0.358919 0.812162 B\n0.500000 0.141081 0.312162 B\n0.500000 0.858919 0.687838 B\n0.500000 0.986475 0.217463 B\n0.500000 0.013525 0.782537 B\n0.500000 0.486475 0.282537 B\n0.500000 0.513525 0.717463 B\n0.500000 0.637507 0.037836 B\n0.500000 0.362493 0.962164 B\n0.500000 0.137507 0.462164 B\n0.500000 0.862493 0.537836 B\n",
"nsites": 36,
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"elements": [
"Pu",
"Re",
"B"
],
"chemical_system": "B-Pu-Re",
"density": 12.644140559698364,
"density_atomic": 0.09272469003662491,
"volume": 388.2461077603012,
"volume_molar": 6.494646417929617,
"formula_full": "Pu8 Re4 B24",
"formula_reduced": "Pu2ReB6",
"formula_anonymous": "AB2C6",
"energy": -334.35462138,
"energy_per_atom": -9.287628371666667,
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"updated_at": "2021-11-28T01:35:15.073000Z",
"spacegroup": 55
},
{
"id": "mp-859789",
"created_at": "2022-09-04T14:40:26.083593Z",
"structure_string": "Li4 Si10 Ni4 O26\n1.0\n7.537014 0.000000 0.000000\n-2.397446 -7.270875 0.000000\n-3.638311 0.048758 -9.077319\nLi Si Ni O\n4 10 4 26\ndirect\n0.211060 0.928677 0.150618 Li\n0.155127 0.600117 0.259568 Li\n0.844873 0.399883 0.740432 Li\n0.788940 0.071323 0.849382 Li\n0.164877 0.783485 0.742951 Si\n0.208270 0.307251 0.952479 Si\n0.311155 0.546253 0.594256 Si\n0.250476 0.242940 0.268612 Si\n0.620431 0.291995 0.948129 Si\n0.379569 0.708005 0.051871 Si\n0.749524 0.757060 0.731388 Si\n0.688845 0.453747 0.405744 Si\n0.791730 0.692749 0.047521 Si\n0.835123 0.216515 0.257049 Si\n0.038387 0.855514 0.401926 Ni\n0.412885 0.168865 0.594789 Ni\n0.587115 0.831135 0.405211 Ni\n0.961613 0.144486 0.598074 Ni\n0.014047 0.224289 0.810689 O\n0.166040 0.953451 0.625449 O\n0.311999 0.849345 0.913393 O\n0.220815 0.611071 0.703791 O\n0.060884 0.315531 0.250976 O\n0.409002 0.321035 0.924812 O\n0.218072 0.323406 0.571180 O\n0.288049 0.685234 0.455006 O\n0.554805 0.577996 0.685390 O\n0.383377 0.785015 0.199979 O\n0.209588 0.505563 0.003383 O\n0.274657 0.071696 0.380805 O\n0.209130 0.172740 0.100749 O\n0.790870 0.827260 0.899251 O\n0.725343 0.928304 0.619195 O\n0.790412 0.494437 0.996617 O\n0.616623 0.214985 0.800021 O\n0.445195 0.422004 0.314610 O\n0.711951 0.314766 0.544994 O\n0.781928 0.676594 0.428820 O\n0.590998 0.678965 0.075188 O\n0.939116 0.684469 0.749024 O\n0.779185 0.388929 0.296209 O\n0.688001 0.150655 0.086607 O\n0.833960 0.046549 0.374551 O\n0.985953 0.775711 0.189311 O\n",
"nsites": 44,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.2025417616612915,
"density_atomic": 0.08845228940733126,
"volume": 497.4433142976751,
"volume_molar": 6.808349224594363,
"formula_full": "Li4 Si10 Ni4 O26",
"formula_reduced": "Li2Si5Ni2O13",
"formula_anonymous": "A2B2C5D13",
"energy": -334.36376235,
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"updated_at": "2021-11-28T01:34:56.986000Z",
"spacegroup": 2
},
{
"id": "mp-1666497",
"created_at": "2022-09-04T14:47:14.339808Z",
"structure_string": "Na8 Co4 Si4 C4 O28\n1.0\n0.007787 -0.001574 5.133442\n9.780686 6.270157 -0.239880\n-9.775998 6.264533 0.235903\nNa Co Si C O\n8 4 4 4 28\ndirect\n0.248083 0.121546 0.879156 Na\n0.248064 0.620707 0.377936 Na\n0.244108 0.371839 0.129332 Na\n0.245842 0.871021 0.627885 Na\n0.756193 0.629339 0.870236 Na\n0.752951 0.128290 0.372114 Na\n0.753566 0.879302 0.120293 Na\n0.750769 0.378701 0.621993 Na\n0.811602 0.069642 0.680748 Co\n0.187119 0.927220 0.322627 Co\n0.813323 0.574707 0.175838 Co\n0.187475 0.425320 0.824045 Co\n0.679370 0.337898 0.913318 Si\n0.677969 0.837594 0.411793 Si\n0.320574 0.662559 0.086964 Si\n0.322838 0.160862 0.589134 Si\n0.738076 0.405048 0.345100 C\n0.734280 0.907617 0.842217 C\n0.261792 0.594846 0.654492 C\n0.264200 0.094727 0.155902 C\n0.249167 0.159862 0.090737 O\n0.256670 0.660456 0.589437 O\n0.764763 0.842937 0.906949 O\n0.750541 0.339521 0.410037 O\n0.946828 0.442679 0.308799 O\n0.934947 0.948236 0.801773 O\n0.049661 0.558405 0.689126 O\n0.056400 0.057537 0.193806 O\n0.516182 0.433044 0.316305 O\n0.506331 0.932177 0.817472 O\n0.480578 0.565478 0.685156 O\n0.486512 0.066334 0.183551 O\n0.185809 0.586067 0.164815 O\n0.183880 0.084441 0.665804 O\n0.815028 0.413795 0.835091 O\n0.814915 0.914813 0.335233 O\n0.357050 0.340811 0.910671 O\n0.355530 0.840735 0.407915 O\n0.643034 0.659821 0.089664 O\n0.645286 0.156475 0.594035 O\n0.755652 0.186263 0.848312 O\n0.754942 0.685913 0.345299 O\n0.760591 0.404428 0.064332 O\n0.756082 0.901910 0.563191 O\n0.239157 0.596002 0.935867 O\n0.245787 0.095913 0.437301 O\n0.242680 0.814123 0.153342 O\n0.247806 0.313037 0.654854 O\n",
"nsites": 48,
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"elements": [
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"density": 2.7129812479010464,
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"volume": 629.2213050977489,
"volume_molar": 7.89429014268656,
"formula_full": "Na8 Co4 Si4 C4 O28",
"formula_reduced": "Na2CoSiCO7",
"formula_anonymous": "ABCD2E7",
"energy": -334.3899186,
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"updated_at": "2021-11-28T01:38:01Z",
"spacegroup": 8
},
{
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"id": "mp-1245199",
"created_at": "2022-09-04T14:46:54.654058Z",
"structure_string": "Zn50 S50\n1.0\n12.415737 0.140378 -0.218467\n0.147236 13.169912 0.038263\n-0.198729 0.039143 14.551491\nZn S\n50 50\ndirect\n0.077240 0.083899 0.028330 Zn\n0.645392 0.135467 0.248006 Zn\n0.378547 0.195919 0.229678 Zn\n0.865009 0.699210 0.044501 Zn\n0.266078 0.226030 0.492199 Zn\n0.750940 0.625928 0.828822 Zn\n0.915108 0.519582 0.190479 Zn\n0.231355 0.778465 0.530913 Zn\n0.912940 0.552510 0.704431 Zn\n0.189819 0.454867 0.278116 Zn\n0.438550 0.899885 0.415224 Zn\n0.164986 0.911615 0.199972 Zn\n0.347708 0.723277 0.267869 Zn\n0.809013 0.360276 0.335827 Zn\n0.013850 0.091516 0.798199 Zn\n0.377369 0.545100 0.465719 Zn\n0.818841 0.299451 0.837179 Zn\n0.436477 0.323020 0.643286 Zn\n0.779860 0.275063 0.108079 Zn\n0.782529 0.066387 0.992585 Zn\n0.096277 0.885236 0.429132 Zn\n0.842005 0.775057 0.285222 Zn\n0.446221 0.739378 0.990880 Zn\n0.536597 0.267728 0.898344 Zn\n0.714329 0.973989 0.806441 Zn\n0.723515 0.139061 0.434541 Zn\n0.930065 0.025004 0.246681 Zn\n0.830979 0.518734 0.479232 Zn\n0.182247 0.645011 0.687850 Zn\n0.804144 0.065156 0.693278 Zn\n0.157192 0.198511 0.285043 Zn\n0.663353 0.878967 0.524088 Zn\n0.683320 0.637408 0.469928 Zn\n0.220165 0.314865 0.017902 Zn\n0.069448 0.514097 0.494322 Zn\n0.194449 0.664849 0.053804 Zn\n0.578218 0.351006 0.426337 Zn\n0.981045 0.459960 0.977301 Zn\n0.151866 0.966274 0.578097 Zn\n0.472849 0.064952 0.508409 Zn\n0.208171 0.524773 0.834992 Zn\n0.182910 0.754781 0.833518 Zn\n0.257814 0.468065 0.675311 Zn\n0.013951 0.801765 0.750694 Zn\n0.414715 0.978688 0.135548 Zn\n0.739683 0.797250 0.954568 Zn\n0.317036 0.164159 0.729804 Zn\n0.472603 0.675145 0.669595 Zn\n0.432354 0.510201 0.233712 Zn\n0.613719 0.994115 0.361360 Zn\n0.344514 0.894797 0.007611 S\n0.497561 0.206851 0.756659 S\n0.854730 0.474509 0.848098 S\n0.564230 0.612227 0.808185 S\n0.566984 0.541643 0.128442 S\n0.673835 0.315453 0.232862 S\n0.567458 0.754589 0.874049 S\n0.021806 0.109636 0.473507 S\n0.932675 0.368502 0.106094 S\n0.543471 0.495112 0.992108 S\n0.310397 0.125438 0.354401 S\n0.427795 0.505926 0.618827 S\n0.205117 0.094548 0.837129 S\n0.713285 0.238585 0.953598 S\n0.014068 0.852288 0.286749 S\n0.239361 0.138961 0.973288 S\n0.024222 0.606500 0.065594 S\n0.497633 0.128122 0.133069 S\n0.127494 0.391071 0.900359 S\n0.748188 0.306351 0.475888 S\n0.225202 0.448417 0.430695 S\n0.233163 0.302954 0.644118 S\n0.303515 0.064803 0.592181 S\n0.070236 0.247085 0.420371 S\n0.244132 0.320280 0.179472 S\n0.900111 0.212626 0.723996 S\n0.426051 0.389990 0.962314 S\n0.696565 0.826522 0.369932 S\n0.297239 0.647695 0.925852 S\n0.265945 0.587732 0.196867 S\n0.316081 0.773545 0.681889 S\n0.791243 0.654092 0.186196 S\n0.364370 0.726842 0.429290 S\n0.889461 0.056155 0.400793 S\n0.952868 0.469419 0.342220 S\n0.462566 0.248810 0.500969 S\n0.190946 0.849106 0.048487 S\n0.507357 0.694441 0.141552 S\n0.081083 0.677719 0.554626 S\n0.667706 0.045327 0.563832 S\n0.792060 0.085581 0.152991 S\n0.852412 0.715971 0.727535 S\n0.089841 0.077049 0.184542 S\n0.341778 0.897552 0.259383 S\n0.947016 0.443261 0.591377 S\n0.008571 0.962654 0.679058 S\n0.650001 0.952968 0.950654 S\n0.951063 0.022356 0.935551 S\n0.521712 0.507678 0.371682 S\n0.611262 0.733877 0.584588 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.402578295457802,
"density_atomic": 0.04204363306984208,
"volume": 2378.4814179564814,
"volume_molar": 14.323549893978324,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -334.46731198,
"energy_per_atom": -3.3446731198,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.31731198,
"band_gap": 1.2531,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.912000Z",
"spacegroup": 1
}
]
}