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{
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{
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{
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"structure_string": "Ti4 Zn4 Ge8 O24\n1.0\n8.523137 0.000000 0.000000\n0.000000 5.353999 0.000000\n0.000000 2.288314 11.925879\nTi Zn Ge O\n4 4 8 24\ndirect\n0.343571 0.672343 0.290559 Ti\n0.843571 0.827657 0.709441 Ti\n0.656429 0.327657 0.709441 Ti\n0.156429 0.172343 0.290559 Ti\n0.548529 0.194416 0.246384 Zn\n0.048529 0.305584 0.753616 Zn\n0.451471 0.805584 0.753616 Zn\n0.951471 0.694416 0.246384 Zn\n0.634774 0.745622 0.081960 Ge\n0.134774 0.754378 0.918040 Ge\n0.365226 0.254378 0.918040 Ge\n0.865226 0.245622 0.081960 Ge\n0.652858 0.730030 0.467498 Ge\n0.152858 0.769970 0.532502 Ge\n0.347142 0.269970 0.532502 Ge\n0.847142 0.230030 0.467498 Ge\n0.709395 0.049343 0.400952 O\n0.209395 0.450657 0.599048 O\n0.290605 0.950657 0.599048 O\n0.790605 0.549343 0.400952 O\n0.685893 0.039558 0.147973 O\n0.185893 0.460442 0.852027 O\n0.314107 0.960442 0.852027 O\n0.814107 0.539558 0.147973 O\n0.038177 0.215941 0.420867 O\n0.538177 0.284059 0.579133 O\n0.961823 0.784059 0.579133 O\n0.461823 0.715941 0.420867 O\n0.996376 0.065575 0.205763 O\n0.496376 0.434425 0.794237 O\n0.003624 0.934425 0.794237 O\n0.503624 0.565575 0.205763 O\n0.661281 0.981533 0.774567 O\n0.161281 0.518467 0.225433 O\n0.338719 0.018467 0.225433 O\n0.838719 0.481533 0.774567 O\n0.659133 0.710343 0.613592 O\n0.159133 0.789657 0.386408 O\n0.340867 0.289657 0.386408 O\n0.840867 0.210343 0.613592 O\n",
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{
"id": "mp-686076",
"created_at": "2022-09-04T14:41:26.346882Z",
"structure_string": "Ga36 Te60 Pb6\n1.0\n7.432286 -12.873098 0.000000\n7.432286 12.873098 0.000000\n0.000000 0.000000 18.095032\nGa Te Pb\n36 60 6\ndirect\n0.072772 0.988587 0.413805 Ga\n0.084185 0.011413 0.919528 Ga\n0.219250 0.144184 0.735766 Ga\n0.075066 0.855816 0.597567 Ga\n0.521645 0.406944 0.731109 Ga\n0.114701 0.593056 0.602225 Ga\n0.812029 0.555570 0.592058 Ga\n0.256459 0.444430 0.741275 Ga\n0.747677 0.323584 0.748230 Ga\n0.424093 0.676416 0.585103 Ga\n0.187971 0.743541 0.074609 Ga\n0.444430 0.256459 0.258725 Ga\n0.252418 0.595015 0.415800 Ga\n0.252323 0.575907 0.918436 Ga\n0.676416 0.424093 0.414897 Ga\n0.342597 0.747582 0.749133 Ga\n0.478355 0.885299 0.935558 Ga\n0.593056 0.114701 0.397775 Ga\n0.404985 0.657403 0.082467 Ga\n0.780750 0.924934 0.930901 Ga\n0.855816 0.075066 0.402433 Ga\n0.575907 0.252323 0.081564 Ga\n0.323584 0.747677 0.251770 Ga\n0.915815 0.927228 0.747139 Ga\n0.988587 0.072772 0.586195 Ga\n0.657403 0.404985 0.917533 Ga\n0.595015 0.252418 0.584200 Ga\n0.927228 0.915815 0.252861 Ga\n0.011413 0.084185 0.080472 Ga\n0.924934 0.780750 0.069099 Ga\n0.144184 0.219250 0.264234 Ga\n0.747582 0.342597 0.250867 Ga\n0.885299 0.478355 0.064442 Ga\n0.406944 0.521645 0.268891 Ga\n0.555570 0.812029 0.407942 Ga\n0.743541 0.187971 0.925391 Ga\n0.033741 0.135224 0.729194 Te\n0.898517 0.864776 0.604140 Te\n0.000000 0.844795 0.833333 Te\n0.329485 0.332209 0.669092 Te\n0.997276 0.667791 0.664241 Te\n0.275189 0.146358 0.876462 Te\n0.128831 0.853642 0.456871 Te\n0.246626 0.000000 0.666667 Te\n0.060788 0.539426 0.460647 Te\n0.521362 0.460574 0.872686 Te\n0.657516 0.575117 0.654860 Te\n0.082399 0.424883 0.678474 Te\n0.536106 0.235245 0.727651 Te\n0.300862 0.764755 0.605682 Te\n0.338722 0.511468 0.497584 Te\n0.827253 0.488532 0.835749 Te\n0.432720 0.629911 0.729333 Te\n0.802809 0.370089 0.604000 Te\n0.782194 0.174282 0.785627 Te\n0.607912 0.825718 0.547706 Te\n0.172747 0.661278 0.830917 Te\n0.511468 0.338722 0.502416 Te\n0.342484 0.917601 0.011807 Te\n0.424883 0.082399 0.321526 Te\n0.197191 0.567280 0.062667 Te\n0.629911 0.432720 0.270667 Te\n0.478638 0.939212 0.793981 Te\n0.539426 0.060788 0.539353 Te\n0.217806 0.392088 0.881039 Te\n0.825718 0.607912 0.452294 Te\n0.463894 0.699138 0.939015 Te\n0.764755 0.300862 0.394318 Te\n0.670515 0.002724 0.997574 Te\n0.667791 0.997276 0.335759 Te\n0.174282 0.782194 0.214373 Te\n0.392088 0.217806 0.118961 Te\n0.724811 0.871169 0.790204 Te\n0.853642 0.128831 0.543129 Te\n0.844795 0.000000 0.166667 Te\n0.753374 0.753374 0.000000 Te\n0.000000 0.246626 0.333333 Te\n0.966259 0.101483 0.937473 Te\n0.864776 0.898517 0.395860 Te\n0.699138 0.463894 0.060985 Te\n0.235245 0.536106 0.272349 Te\n0.567280 0.197191 0.937333 Te\n0.370089 0.802809 0.396000 Te\n0.871169 0.724811 0.209796 Te\n0.146358 0.275189 0.123538 Te\n0.661278 0.172747 0.169083 Te\n0.488532 0.827253 0.164251 Te\n0.155205 0.155205 0.500000 Te\n0.101483 0.966259 0.062527 Te\n0.135224 0.033741 0.270806 Te\n0.002724 0.670515 0.002426 Te\n0.332209 0.329485 0.330908 Te\n0.460574 0.521362 0.127314 Te\n0.939212 0.478638 0.206019 Te\n0.917601 0.342484 0.988193 Te\n0.575117 0.657516 0.345140 Te\n0.263225 0.918061 0.846160 Pb\n0.081939 0.345164 0.512827 Pb\n0.654836 0.736775 0.179494 Pb\n0.345164 0.081939 0.487173 Pb\n0.736775 0.654836 0.820506 Pb\n0.918061 0.263225 0.153840 Pb\n",
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"formula_full": "Ga36 Te60 Pb6",
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{
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"created_at": "2022-09-04T14:41:26.352966Z",
"structure_string": "Tc6 Ni2\n1.0\n2.692174 -4.662983 0.000000\n2.692174 4.662983 0.000000\n0.000000 0.000000 4.334329\nTc Ni\n6 2\ndirect\n0.833561 0.667122 0.750000 Tc\n0.166439 0.833561 0.250000 Tc\n0.667122 0.833561 0.250000 Tc\n0.166439 0.332878 0.250000 Tc\n0.833561 0.166439 0.750000 Tc\n0.332878 0.166439 0.750000 Tc\n0.666667 0.333333 0.250000 Ni\n0.333333 0.666667 0.750000 Ni\n",
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"formula_full": "Tc6 Ni2",
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{
"id": "mp-1184833",
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"structure_string": "Ho1 Rh1 O3\n1.0\n3.937435 0.000000 0.000000\n0.000000 3.937435 0.000000\n0.000000 0.000000 3.937435\nHo Rh O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Fe6 O5 F7\n1.0\n5.666152 0.000000 0.000000\n1.632249 5.467115 0.000000\n2.290529 1.607942 6.860378\nFe O F\n6 5 7\ndirect\n0.320287 0.300688 0.162740 Fe\n0.637828 0.690195 0.332236 Fe\n0.376061 0.321490 0.690786 Fe\n0.670778 0.692684 0.821094 Fe\n0.002519 0.001313 0.501923 Fe\n0.992333 0.992612 0.994704 Fe\n0.359586 0.977630 0.330725 O\n0.768674 0.770852 0.035165 O\n0.217946 0.219715 0.970359 O\n0.575926 0.572302 0.626013 O\n0.645624 0.028896 0.669342 O\n0.043802 0.614131 0.674935 F\n0.111225 0.106446 0.708856 F\n0.427135 0.432235 0.367150 F\n0.898328 0.900384 0.286960 F\n0.962752 0.388098 0.322725 F\n0.304141 0.683467 0.003119 F\n0.685057 0.306862 0.001167 F\n",
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{
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"structure_string": "Eu4 P6 H6 O18\n1.0\n-0.031276 -7.234857 0.008784\n6.374664 3.652640 -4.205708\n6.398641 -3.596917 6.288882\nEu P H O\n4 6 6 18\ndirect\n0.929033 0.771825 0.905973 Eu\n0.070967 0.228175 0.094027 Eu\n0.529502 0.753015 0.681791 Eu\n0.470498 0.246985 0.318209 Eu\n0.661716 0.284112 0.960750 P\n0.338284 0.715888 0.039250 P\n0.120816 0.792233 0.547131 P\n0.879184 0.207767 0.452869 P\n0.230650 0.268750 0.726905 P\n0.769350 0.731250 0.273095 P\n0.650214 0.167539 0.858680 H\n0.349786 0.832461 0.141320 H\n0.067229 0.629526 0.496987 H\n0.932771 0.370474 0.503013 H\n0.041861 0.262172 0.711638 H\n0.958139 0.737828 0.288362 H\n0.803324 0.476620 0.868927 O\n0.196676 0.523380 0.131073 O\n0.267134 0.940289 0.403504 O\n0.732866 0.059711 0.596496 O\n0.137371 0.101084 0.849931 O\n0.862629 0.898916 0.150069 O\n0.897479 0.791754 0.648398 O\n0.235009 0.795078 0.654655 O\n0.102521 0.208246 0.351602 O\n0.764991 0.204922 0.345345 O\n0.323844 0.433543 0.796498 O\n0.676156 0.566457 0.203502 O\n0.417498 0.239178 0.069661 O\n0.761491 0.241389 0.064023 O\n0.582502 0.760822 0.930339 O\n0.238509 0.758611 0.935977 O\n0.395837 0.278805 0.568756 O\n0.604163 0.721195 0.431244 O\n",
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{
"id": "mp-1228871",
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"structure_string": "Cd1 Fe4 Cu10 Sn5 Se20\n1.0\n2.897288 6.386568 0.000000\n-2.897288 6.386568 0.000000\n0.000000 0.417697 25.883678\nCd Fe Cu Sn Se\n1 4 10 5 20\ndirect\n0.999692 0.000308 0.000000 Cd\n0.199778 0.200627 0.200472 Fe\n0.399976 0.400088 0.399980 Fe\n0.599912 0.600024 0.600020 Fe\n0.799373 0.800222 0.799528 Fe\n0.294049 0.304206 0.051682 Cu\n0.699937 0.699863 0.450047 Cu\n0.499992 0.499721 0.250027 Cu\n0.105935 0.096047 0.848460 Cu\n0.899915 0.899915 0.649992 Cu\n0.695794 0.705951 0.948318 Cu\n0.100085 0.100085 0.350008 Cu\n0.903953 0.894065 0.151540 Cu\n0.500279 0.500008 0.749973 Cu\n0.300137 0.300063 0.549953 Cu\n0.398471 0.397386 0.897564 Sn\n0.799758 0.800465 0.300218 Sn\n0.602614 0.601529 0.102436 Sn\n0.199535 0.200242 0.699782 Sn\n0.000227 0.999773 0.500000 Sn\n0.508224 0.971723 0.872196 Se\n0.682583 0.190052 0.080274 Se\n0.908962 0.368747 0.272781 Se\n0.109282 0.567801 0.472632 Se\n0.309057 0.768119 0.672771 Se\n0.090820 0.576819 0.977760 Se\n0.276614 0.818109 0.180766 Se\n0.476490 0.017119 0.380990 Se\n0.676203 0.217628 0.580967 Se\n0.877044 0.418571 0.780096 Se\n0.423181 0.909180 0.022240 Se\n0.581429 0.122956 0.219904 Se\n0.782372 0.323797 0.419033 Se\n0.982881 0.523510 0.619010 Se\n0.181891 0.723386 0.819234 Se\n0.028277 0.491776 0.127804 Se\n0.231881 0.690943 0.327229 Se\n0.432199 0.890718 0.527368 Se\n0.631253 0.091038 0.727219 Se\n0.809948 0.317417 0.919726 Se\n",
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"elements": [
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],
"chemical_system": "Cd-Cu-Fe-Se-Sn",
"density": 5.45025197029076,
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"volume": 957.8890140102916,
"volume_molar": 14.421356187068971,
"formula_full": "Cd1 Fe4 Cu10 Sn5 Se20",
"formula_reduced": "CdFe4Cu10(SnSe4)5",
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"updated_at": "2021-11-28T01:35:19.285000Z",
"spacegroup": 5
},
{
"id": "mp-1196569",
"created_at": "2022-09-04T14:41:26.627999Z",
"structure_string": "Mg17 Si20 O60\n1.0\n-0.000477 0.000000 -5.362935\n-9.510826 0.000000 0.002756\n-0.000238 22.871820 -2.681467\nMg Si O\n17 20 60\ndirect\n0.234368 0.500000 0.531264 Mg\n0.765632 0.500000 0.468736 Mg\n0.697770 0.500000 0.604460 Mg\n0.302230 0.500000 0.395540 Mg\n0.160436 0.500000 0.679129 Mg\n0.839564 0.500000 0.320871 Mg\n0.627323 0.500000 0.745355 Mg\n0.372677 0.500000 0.254645 Mg\n0.094222 0.500000 0.811555 Mg\n0.905778 0.500000 0.188445 Mg\n0.536958 0.000000 0.926083 Mg\n0.463042 0.000000 0.073917 Mg\n0.070440 0.000000 0.859121 Mg\n0.929560 0.000000 0.140879 Mg\n0.000000 0.000000 0.000000 Mg\n0.602924 0.000000 0.794153 Mg\n0.397076 0.000000 0.205847 Mg\n0.573111 0.788741 0.533842 Si\n0.893047 0.211259 0.533842 Si\n0.426889 0.211259 0.466158 Si\n0.106953 0.788741 0.466158 Si\n0.492728 0.785225 0.669628 Si\n0.837644 0.214775 0.669628 Si\n0.507272 0.214775 0.330372 Si\n0.162356 0.785225 0.330372 Si\n0.959937 0.793201 0.739543 Si\n0.300520 0.206799 0.739543 Si\n0.040063 0.206799 0.260457 Si\n0.699480 0.793201 0.260457 Si\n0.860212 0.715510 0.932998 Si\n0.206790 0.284490 0.932998 Si\n0.139788 0.284490 0.067002 Si\n0.793210 0.715510 0.067002 Si\n0.397300 0.706238 0.864349 Si\n0.738351 0.293762 0.864349 Si\n0.602700 0.293762 0.135651 Si\n0.261649 0.706238 0.135651 Si\n0.054463 0.588103 0.605075 O\n0.340462 0.411897 0.605075 O\n0.945537 0.411897 0.394925 O\n0.659538 0.588103 0.394925 O\n0.840750 0.845871 0.500267 O\n0.658983 0.154129 0.500267 O\n0.159250 0.154129 0.499733 O\n0.341017 0.845871 0.499733 O\n0.573715 0.616017 0.533944 O\n0.892341 0.383983 0.533944 O\n0.426285 0.383983 0.466056 O\n0.107659 0.616017 0.466056 O\n0.540298 0.842535 0.602212 O\n0.857490 0.157465 0.602212 O\n0.459702 0.157465 0.397788 O\n0.142510 0.842535 0.397788 O\n0.503926 0.613531 0.672881 O\n0.823193 0.386469 0.672881 O\n0.496074 0.386469 0.327119 O\n0.176807 0.613531 0.327119 O\n0.222242 0.842429 0.700424 O\n0.077335 0.157571 0.700424 O\n0.777758 0.157571 0.299576 O\n0.922665 0.842429 0.299576 O\n0.710284 0.849134 0.707784 O\n0.581932 0.150866 0.707784 O\n0.289716 0.150866 0.292216 O\n0.418068 0.849134 0.292216 O\n0.957627 0.620784 0.744156 O\n0.298216 0.379216 0.744156 O\n0.042373 0.379216 0.255844 O\n0.701784 0.620784 0.255844 O\n0.913764 0.879097 0.800337 O\n0.285899 0.120903 0.800337 O\n0.086236 0.120903 0.199663 O\n0.714101 0.879097 0.199663 O\n0.355504 0.910830 0.000000 O\n0.644496 0.089170 0.000000 O\n0.873169 0.887052 0.930985 O\n0.195845 0.112948 0.930985 O\n0.126831 0.112948 0.069015 O\n0.804155 0.887052 0.069015 O\n0.398907 0.878978 0.860582 O\n0.740510 0.121022 0.860582 O\n0.601093 0.121022 0.139418 O\n0.259490 0.878978 0.139418 O\n0.412936 0.619249 0.804089 O\n0.782975 0.380751 0.804089 O\n0.587064 0.380751 0.195911 O\n0.217025 0.619249 0.195911 O\n0.618107 0.656112 0.903849 O\n0.478044 0.343888 0.903849 O\n0.381893 0.343888 0.096151 O\n0.521956 0.656112 0.096151 O\n0.114404 0.650039 0.895207 O\n0.990390 0.349961 0.895207 O\n0.885596 0.349961 0.104793 O\n0.009610 0.650039 0.104793 O\n0.846688 0.657134 0.000000 O\n0.153312 0.342866 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Mg-O-Si",
"density": 2.754082300121756,
"density_atomic": 0.08314769780763706,
"volume": 1166.5987460580131,
"volume_molar": 7.242702947629743,
"formula_full": "Mg17 Si20 O60",
"formula_reduced": "Mg17(SiO3)20",
"formula_anonymous": "A17B20C60",
"energy": -730.8889264200001,
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"updated_at": "2021-11-28T01:35:14.281000Z",
"spacegroup": 12
},
{
"id": "mp-1208377",
"created_at": "2022-09-04T14:41:26.376011Z",
"structure_string": "Ta8 Cr2 Se16\n1.0\n3.448277 -5.972590 0.000000\n3.448277 5.972590 0.000000\n0.000000 0.000000 12.674745\nTa Cr Se\n8 2 16\ndirect\n0.000000 0.000000 0.250000 Ta\n0.000000 0.000000 0.750000 Ta\n0.504707 0.009414 0.250000 Ta\n0.495293 0.990586 0.750000 Ta\n0.990586 0.495293 0.250000 Ta\n0.009414 0.504707 0.750000 Ta\n0.504707 0.495293 0.250000 Ta\n0.495293 0.504707 0.750000 Ta\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.333333 0.666667 0.615115 Se\n0.666667 0.333333 0.384885 Se\n0.666667 0.333333 0.115115 Se\n0.333333 0.666667 0.884885 Se\n0.166174 0.332348 0.116924 Se\n0.833826 0.667652 0.883076 Se\n0.667652 0.833826 0.116924 Se\n0.833826 0.667652 0.616924 Se\n0.332348 0.166174 0.883076 Se\n0.166174 0.332348 0.383076 Se\n0.166174 0.833826 0.116924 Se\n0.332348 0.166174 0.616924 Se\n0.833826 0.166174 0.883076 Se\n0.667652 0.833826 0.383076 Se\n0.833826 0.166174 0.616924 Se\n0.166174 0.833826 0.383076 Se\n",
"nsites": 26,
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"elements": [
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"Cr",
"Se"
],
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"density": 8.953306065616795,
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"volume": 522.0764153165395,
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"formula_full": "Ta8 Cr2 Se16",
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"spacegroup": 194
},
{
"id": "mp-1046507",
"created_at": "2022-09-04T14:41:26.684904Z",
"structure_string": "Ba2 Tl2 Zn2 Co3 O10\n1.0\n3.873692 0.000000 0.000000\n-0.031395 3.954014 0.000000\n-1.873281 -1.498215 17.946976\nBa Tl Zn Co O\n2 2 2 3 10\ndirect\n0.121139 0.162280 0.276010 Ba\n0.838847 0.825783 0.720499 Ba\n0.633806 0.721294 0.435266 Tl\n0.195367 0.269267 0.563911 Tl\n0.857522 0.899006 0.910459 Zn\n0.971727 0.042539 0.082651 Zn\n0.389659 0.373170 0.842947 Co\n0.570879 0.608129 0.154630 Co\n0.311293 0.529971 0.999940 Co\n0.424940 0.870904 0.835603 O\n0.317274 0.311816 0.681399 O\n0.900443 0.378785 0.844821 O\n0.833317 0.762805 0.552978 O\n0.798866 0.581087 0.013752 O\n0.086437 0.628125 0.170230 O\n0.641496 0.677072 0.318844 O\n0.586318 0.110475 0.149194 O\n0.286303 0.223233 0.447154 O\n0.235454 0.042223 0.990672 O\n",
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],
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"formula_full": "Ba2 Tl2 Zn2 Co3 O10",
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"updated_at": "2021-11-28T01:35:18.794000Z",
"spacegroup": 1
}
]
}