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{
"id": "mp-1209443",
"created_at": "2022-09-04T14:42:44.476873Z",
"structure_string": "Rb12 Tm4 Cl24\n1.0\n3.988097 13.022844 0.000000\n-3.988097 13.022844 0.000000\n0.000000 2.159182 12.736798\nRb Tm Cl\n12 4 24\ndirect\n0.302519 0.796775 0.566802 Rb\n0.697481 0.203225 0.433198 Rb\n0.203225 0.697481 0.933198 Rb\n0.796775 0.302519 0.066802 Rb\n0.466297 0.841470 0.855765 Rb\n0.533703 0.158530 0.144235 Rb\n0.158530 0.533703 0.644235 Rb\n0.841470 0.466297 0.355765 Rb\n0.650842 0.025338 0.799747 Rb\n0.349158 0.974662 0.200253 Rb\n0.974662 0.349158 0.700253 Rb\n0.025338 0.650842 0.299747 Rb\n0.783784 0.216216 0.750000 Tm\n0.216216 0.783784 0.250000 Tm\n0.500000 0.000000 0.500000 Tm\n0.000000 0.500000 0.000000 Tm\n0.621815 0.725272 0.580603 Cl\n0.378185 0.274728 0.419397 Cl\n0.274728 0.378185 0.919397 Cl\n0.725272 0.621815 0.080603 Cl\n0.498246 0.385261 0.680075 Cl\n0.501754 0.614739 0.319925 Cl\n0.614739 0.501754 0.819925 Cl\n0.385261 0.498246 0.180075 Cl\n0.780838 0.863548 0.534506 Cl\n0.219162 0.136452 0.465494 Cl\n0.136452 0.219162 0.965494 Cl\n0.863548 0.780838 0.034506 Cl\n0.916619 0.966684 0.195860 Cl\n0.083381 0.033316 0.804140 Cl\n0.033316 0.083381 0.304140 Cl\n0.966684 0.916619 0.695860 Cl\n0.717998 0.167102 0.933002 Cl\n0.282002 0.832898 0.066998 Cl\n0.832898 0.282002 0.566998 Cl\n0.167102 0.717998 0.433002 Cl\n0.361515 0.139242 0.684398 Cl\n0.638485 0.860758 0.315602 Cl\n0.860758 0.638485 0.815602 Cl\n0.139242 0.361515 0.184398 Cl\n",
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{
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"formula_full": "Ca1 Zn3",
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"updated_at": "2021-11-28T01:35:58.578000Z",
"spacegroup": 139
},
{
"id": "mp-23360",
"created_at": "2022-09-04T14:42:44.488146Z",
"structure_string": "Zn2 I4 O12\n1.0\n5.339090 0.000000 0.000000\n0.000000 5.551752 0.000000\n0.000000 0.070371 9.468977\nZn I O\n2 4 12\ndirect\n0.920192 0.232418 0.253969 Zn\n0.420192 0.767582 0.746031 Zn\n0.490035 0.263521 0.933987 I\n0.990035 0.736479 0.066013 I\n0.015523 0.270884 0.600237 I\n0.515523 0.729116 0.399763 I\n0.697682 0.446930 0.400725 O\n0.197682 0.553070 0.599275 O\n0.629923 0.856346 0.566710 O\n0.129923 0.143654 0.433290 O\n0.702500 0.907310 0.272346 O\n0.202500 0.092690 0.727654 O\n0.198985 0.651151 0.919221 O\n0.698985 0.348849 0.080779 O\n0.135145 0.535665 0.199096 O\n0.635145 0.464335 0.800904 O\n0.147016 0.018040 0.119540 O\n0.647016 0.981960 0.880460 O\n",
"nsites": 18,
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"elements": [
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"I",
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"density": 4.913048779772887,
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"volume": 280.67282190282145,
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"formula_full": "Zn2 I4 O12",
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{
"id": "mp-766513",
"created_at": "2022-09-04T14:42:44.492768Z",
"structure_string": "Li12 Mn1 Ni3 P4 C4 O28\n1.0\n6.461791 0.000000 0.000000\n0.000000 8.373877 0.000000\n0.000000 0.826726 9.945979\nLi Mn Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.900834 0.617458 Li\n0.000000 0.907597 0.118606 Li\n0.228698 0.723296 0.876318 Li\n0.771302 0.723296 0.876318 Li\n0.228745 0.725110 0.377229 Li\n0.771255 0.725110 0.377229 Li\n0.728315 0.276929 0.625670 Li\n0.271685 0.276929 0.625670 Li\n0.727681 0.275533 0.121138 Li\n0.272319 0.275533 0.121138 Li\n0.500000 0.097108 0.882553 Li\n0.500000 0.097570 0.383433 Li\n0.000000 0.340714 0.388757 Mn\n0.500000 0.667430 0.604423 Ni\n0.500000 0.668076 0.102835 Ni\n0.000000 0.333097 0.897124 Ni\n0.000000 0.585222 0.643178 P\n0.000000 0.590131 0.135436 P\n0.500000 0.415485 0.861012 P\n0.500000 0.414871 0.361809 P\n0.500000 0.960187 0.648602 C\n0.500000 0.960517 0.148359 C\n0.000000 0.040148 0.851011 C\n0.000000 0.030990 0.351000 C\n0.500000 0.923470 0.524984 O\n0.000000 0.893002 0.820370 O\n0.500000 0.924460 0.024680 O\n0.500000 0.843186 0.742997 O\n0.000000 0.882961 0.321359 O\n0.500000 0.842939 0.242409 O\n0.186717 0.689598 0.590595 O\n0.813283 0.689598 0.590595 O\n0.187485 0.692494 0.082699 O\n0.812515 0.692494 0.082699 O\n0.500000 0.582231 0.915730 O\n0.000000 0.564229 0.800373 O\n0.500000 0.581656 0.416788 O\n0.000000 0.573712 0.292034 O\n0.500000 0.438812 0.704191 O\n0.000000 0.417457 0.590602 O\n0.500000 0.438924 0.204888 O\n0.000000 0.418577 0.087796 O\n0.313302 0.309809 0.911932 O\n0.686698 0.309809 0.911932 O\n0.684546 0.308462 0.413062 O\n0.315454 0.308462 0.413062 O\n0.000000 0.157349 0.756824 O\n0.500000 0.107505 0.679535 O\n0.000000 0.144347 0.253386 O\n0.000000 0.077370 0.974542 O\n0.500000 0.107715 0.179640 O\n0.000000 0.067659 0.473994 O\n",
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],
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"density": 2.8825475847470887,
"density_atomic": 0.09662206637887526,
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"formula_full": "Li12 Mn1 Ni3 P4 C4 O28",
"formula_reduced": "Li12MnNi3P4(CO7)4",
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"energy": -367.46500371,
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},
{
"id": "mp-628568",
"created_at": "2022-09-04T14:42:44.493973Z",
"structure_string": "Fe1 Cu2 Sn1 S4\n1.0\n5.466918 0.000000 0.000000\n0.000000 5.466918 0.000000\n0.000000 0.000000 5.384191\nFe Cu Sn S\n1 2 1 4\ndirect\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sn\n0.264472 0.264472 0.263677 S\n0.735528 0.264472 0.736323 S\n0.264472 0.735528 0.736323 S\n0.735528 0.735528 0.263677 S\n",
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"volume": 160.918352436162,
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"formula_full": "Fe1 Cu2 Sn1 S4",
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"formula_anonymous": "ABC2D4",
"energy": -41.86618653,
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"spacegroup": 111
},
{
"id": "mp-12940",
"created_at": "2022-09-04T14:42:44.497076Z",
"structure_string": "Ho1 In5 Rh1\n1.0\n4.656753 0.000000 0.000000\n0.000000 4.656753 0.000000\n0.000000 0.000000 7.550904\nHo In Rh\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.699250 In\n0.000000 0.500000 0.300750 In\n0.500000 0.000000 0.300750 In\n0.000000 0.500000 0.699250 In\n0.000000 0.000000 0.500000 Rh\n",
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{
"id": "mp-1172",
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"structure_string": "Mg1 Rh1\n1.0\n3.126534 0.000000 0.000000\n0.000000 3.126534 0.000000\n0.000000 0.000000 3.126534\nMg Rh\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Rh\n",
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{
"id": "mp-745067",
"created_at": "2022-09-04T14:42:44.511875Z",
"structure_string": "Ca2 H16 Br4 O24\n1.0\n5.694374 0.000000 0.000000\n-1.763134 9.541392 0.000000\n-1.790738 -4.766500 13.614596\nCa H Br O\n2 16 4 24\ndirect\n0.258879 0.944372 0.189163 Ca\n0.741121 0.055628 0.810837 Ca\n0.456142 0.762974 0.799790 H\n0.543858 0.237026 0.200210 H\n0.274226 0.600950 0.154775 H\n0.725774 0.399050 0.845225 H\n0.933504 0.534819 0.268047 H\n0.066496 0.465181 0.731953 H\n0.655785 0.267756 0.549839 H\n0.344215 0.732244 0.450161 H\n0.158622 0.575375 0.401669 H\n0.841378 0.424625 0.598331 H\n0.587094 0.273102 0.954626 H\n0.412906 0.726898 0.045374 H\n0.666607 0.444249 0.753435 H\n0.333393 0.555751 0.246565 H\n0.658643 0.795997 0.119757 H\n0.341357 0.204003 0.880243 H\n0.770980 0.826901 0.967700 Br\n0.229020 0.173099 0.032300 Br\n0.366829 0.445113 0.622960 Br\n0.633171 0.554887 0.377040 Br\n0.384462 0.911596 0.343612 O\n0.615538 0.088404 0.656388 O\n0.311178 0.061238 0.534825 O\n0.688822 0.938762 0.465175 O\n0.040585 0.113543 0.320538 O\n0.959415 0.886457 0.679462 O\n0.534195 0.233856 0.882971 O\n0.465805 0.766144 0.117029 O\n0.894051 0.827984 0.096572 O\n0.105949 0.172016 0.903428 O\n0.803951 0.435275 0.797707 O\n0.196049 0.564725 0.202293 O\n0.086729 0.480016 0.982660 O\n0.913271 0.519984 0.017340 O\n0.605521 0.839858 0.826009 O\n0.394479 0.160142 0.173991 O\n0.683610 0.370598 0.550251 O\n0.316390 0.629402 0.449749 O\n0.375834 0.032924 0.614499 O\n0.624166 0.967076 0.385501 O\n0.075140 0.237498 0.383156 O\n0.924860 0.762502 0.616844 O\n0.099819 0.509731 0.680653 O\n0.900181 0.490269 0.319347 O\n",
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"formula_full": "Ca2 H16 Br4 O24",
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{
"id": "mp-1037135",
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"structure_string": "Mg30 Cu1 C1 O32\n1.0\n8.505371 0.000000 0.000000\n0.000000 8.505371 0.000000\n0.000000 0.000000 8.486869\nMg Cu C O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247551 0.000000 0.251479 Mg\n0.247551 0.000000 0.748521 Mg\n0.752449 0.000000 0.251479 Mg\n0.752449 0.000000 0.748521 Mg\n0.249410 0.500000 0.250240 Mg\n0.249410 0.500000 0.749760 Mg\n0.750590 0.500000 0.250240 Mg\n0.750590 0.500000 0.749760 Mg\n0.000000 0.247551 0.251479 Mg\n0.000000 0.247551 0.748521 Mg\n0.500000 0.249410 0.250240 Mg\n0.500000 0.249410 0.749760 Mg\n0.000000 0.752449 0.251479 Mg\n0.000000 0.752449 0.748521 Mg\n0.500000 0.750590 0.250240 Mg\n0.500000 0.750590 0.749760 Mg\n0.248954 0.248954 0.000000 Mg\n0.247804 0.247804 0.500000 Mg\n0.751046 0.248954 0.000000 Mg\n0.752196 0.247804 0.500000 Mg\n0.248954 0.751046 0.000000 Mg\n0.247804 0.752196 0.500000 Mg\n0.751046 0.751046 0.000000 Mg\n0.752196 0.752196 0.500000 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 C\n0.000000 0.252041 0.000000 O\n0.000000 0.251880 0.500000 O\n0.500000 0.249856 0.000000 O\n0.500000 0.249325 0.500000 O\n0.000000 0.747959 0.000000 O\n0.000000 0.748120 0.500000 O\n0.500000 0.750144 0.000000 O\n0.500000 0.750675 0.500000 O\n0.248810 0.248810 0.250220 O\n0.248810 0.248810 0.749780 O\n0.751190 0.248810 0.250220 O\n0.751190 0.248810 0.749780 O\n0.248810 0.751190 0.250220 O\n0.248810 0.751190 0.749780 O\n0.751190 0.751190 0.250220 O\n0.751190 0.751190 0.749780 O\n0.000000 0.000000 0.254757 O\n0.000000 0.000000 0.745243 O\n0.500000 0.000000 0.250496 O\n0.500000 0.000000 0.749504 O\n0.000000 0.500000 0.250496 O\n0.000000 0.500000 0.749504 O\n0.500000 0.500000 0.250005 O\n0.500000 0.500000 0.749995 O\n0.252041 0.000000 0.000000 O\n0.251880 0.000000 0.500000 O\n0.747959 0.000000 0.000000 O\n0.748120 0.000000 0.500000 O\n0.249856 0.500000 0.000000 O\n0.249325 0.500000 0.500000 O\n0.750144 0.500000 0.000000 O\n0.750675 0.500000 0.500000 O\n",
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{
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{
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{
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"structure_string": "H4 Ru4 N24 Cl12 O4\n1.0\n0.000000 0.000000 8.267266\n11.216457 0.000000 0.000000\n0.000000 12.179958 0.000000\nH Ru N Cl O\n4 4 24 12 4\ndirect\n0.636056 0.117925 0.459555 H\n0.136056 0.882075 0.540445 H\n0.636056 0.617925 0.040445 H\n0.136056 0.382075 0.959555 H\n0.060512 0.229739 0.100039 Ru\n0.560512 0.770261 0.899961 Ru\n0.060512 0.729739 0.399961 Ru\n0.560512 0.270261 0.600039 Ru\n0.168573 0.297782 0.986428 N\n0.668573 0.702218 0.013572 N\n0.168573 0.797782 0.513572 N\n0.668573 0.202218 0.486428 N\n0.301683 0.433882 0.677356 N\n0.801683 0.566118 0.322644 N\n0.301683 0.933882 0.822644 N\n0.801683 0.066118 0.177356 N\n0.927500 0.320279 0.167032 N\n0.427500 0.679721 0.832968 N\n0.927500 0.820279 0.332968 N\n0.427500 0.179721 0.667032 N\n0.405142 0.400565 0.558545 N\n0.905142 0.599435 0.441455 N\n0.405142 0.900565 0.941455 N\n0.905142 0.099435 0.058545 N\n0.202146 0.161234 0.601832 N\n0.702146 0.838766 0.398168 N\n0.202146 0.661234 0.898168 N\n0.702146 0.338766 0.101832 N\n0.206515 0.152086 0.188203 N\n0.706515 0.847914 0.811797 N\n0.206515 0.652086 0.311797 N\n0.706515 0.347914 0.688203 N\n0.993967 0.462429 0.456813 Cl\n0.493967 0.537571 0.543187 Cl\n0.993967 0.962429 0.043187 Cl\n0.493967 0.037571 0.956813 Cl\n0.183520 0.114912 0.319410 Cl\n0.683520 0.885088 0.680590 Cl\n0.183520 0.614912 0.180590 Cl\n0.683520 0.385088 0.819410 Cl\n0.567946 0.339952 0.198676 Cl\n0.067946 0.660048 0.801324 Cl\n0.567946 0.839952 0.301324 Cl\n0.067946 0.160048 0.698676 Cl\n0.663141 0.083872 0.167759 O\n0.163141 0.916128 0.832241 O\n0.663141 0.583872 0.332241 O\n0.163141 0.416128 0.667759 O\n",
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]
}