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{
"id": "mp-1193252",
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"structure_string": "Rb4 P4 Pb4 S16\n1.0\n6.513198 0.000000 0.000000\n0.000000 6.801388 0.000000\n0.000000 0.000000 17.659039\nRb P Pb S\n4 4 4 16\ndirect\n0.530090 0.750000 0.294068 Rb\n0.969910 0.750000 0.794068 Rb\n0.469910 0.250000 0.705932 Rb\n0.030090 0.250000 0.205932 Rb\n0.781589 0.750000 0.097332 P\n0.718411 0.750000 0.597332 P\n0.218411 0.250000 0.902668 P\n0.281589 0.250000 0.402668 P\n0.288326 0.750000 0.018385 Pb\n0.211674 0.750000 0.518385 Pb\n0.711674 0.250000 0.981615 Pb\n0.788326 0.250000 0.481615 Pb\n0.044859 0.750000 0.160061 S\n0.455141 0.750000 0.660061 S\n0.955141 0.250000 0.839939 S\n0.544859 0.250000 0.339939 S\n0.846125 0.750000 0.982686 S\n0.653875 0.750000 0.482686 S\n0.153875 0.250000 0.017314 S\n0.346125 0.250000 0.517314 S\n0.606772 0.507031 0.120829 S\n0.893228 0.992969 0.620829 S\n0.393228 0.007031 0.879171 S\n0.106772 0.492969 0.379171 S\n0.393228 0.492969 0.879171 S\n0.106772 0.007031 0.379171 S\n0.606772 0.992969 0.120829 S\n0.893228 0.507031 0.620829 S\n",
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{
"id": "mp-865274",
"created_at": "2022-09-04T14:41:58.237861Z",
"structure_string": "Tl8 In8 S16\n1.0\n5.579713 5.573406 0.000000\n-5.579713 5.573406 0.000000\n0.000000 2.819402 15.117644\nTl In S\n8 8 16\ndirect\n0.655877 0.772623 0.380500 Tl\n0.227377 0.344123 0.119500 Tl\n0.344123 0.227377 0.619500 Tl\n0.772623 0.655877 0.880500 Tl\n0.218521 0.843550 0.117120 Tl\n0.156450 0.781479 0.382880 Tl\n0.781479 0.156450 0.882880 Tl\n0.843550 0.218521 0.617120 Tl\n0.711476 0.088854 0.155043 In\n0.911146 0.288524 0.344957 In\n0.288524 0.911146 0.844957 In\n0.088854 0.711476 0.655043 In\n0.412396 0.288052 0.345103 In\n0.711948 0.587604 0.154897 In\n0.587604 0.711948 0.654897 In\n0.288052 0.412396 0.845103 In\n0.426313 0.052217 0.249583 S\n0.947783 0.573687 0.250417 S\n0.573687 0.947783 0.750417 S\n0.052217 0.426313 0.749583 S\n0.426718 0.573282 0.250000 S\n0.573282 0.426718 0.750000 S\n0.947643 0.052357 0.250000 S\n0.052357 0.947643 0.750000 S\n0.636643 0.266797 0.444718 S\n0.733203 0.363357 0.055282 S\n0.363357 0.733203 0.555282 S\n0.266797 0.636643 0.944718 S\n0.738470 0.863384 0.055489 S\n0.136616 0.261530 0.444511 S\n0.261530 0.136616 0.944511 S\n0.863384 0.738470 0.555489 S\n",
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"elements": [
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"volume": 940.2571649894752,
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"formula_full": "Tl8 In8 S16",
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"spacegroup": 15
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{
"id": "mp-554363",
"created_at": "2022-09-04T14:41:55.074521Z",
"structure_string": "Pr8 Ti12 Cl8 O32\n1.0\n5.076431 0.000000 0.000000\n0.000000 11.758889 0.000000\n0.000000 0.000000 14.965603\nPr Ti Cl O\n8 12 8 32\ndirect\n0.021330 0.861974 0.162100 Pr\n0.478670 0.861974 0.837900 Pr\n0.521330 0.138026 0.162100 Pr\n0.978670 0.138026 0.837900 Pr\n0.021330 0.361974 0.337900 Pr\n0.478670 0.361974 0.662100 Pr\n0.978670 0.638026 0.662100 Pr\n0.521330 0.638026 0.337900 Pr\n0.750000 0.091025 0.500000 Ti\n0.250000 0.408975 0.000000 Ti\n0.250000 0.908975 0.500000 Ti\n0.627624 0.423674 0.162507 Ti\n0.127623 0.076326 0.337493 Ti\n0.372376 0.576326 0.837493 Ti\n0.872376 0.423674 0.837493 Ti\n0.750000 0.591025 0.000000 Ti\n0.127623 0.576326 0.162507 Ti\n0.627624 0.923674 0.337493 Ti\n0.372376 0.076326 0.662507 Ti\n0.872376 0.923674 0.662507 Ti\n0.482992 0.602317 0.576128 Cl\n0.517008 0.397683 0.423872 Cl\n0.017008 0.602317 0.423872 Cl\n0.517008 0.897683 0.076128 Cl\n0.017008 0.102317 0.076128 Cl\n0.982992 0.897683 0.923872 Cl\n0.482992 0.102317 0.923872 Cl\n0.982992 0.397683 0.576128 Cl\n0.437500 0.544940 0.076713 O\n0.672466 0.530723 0.762738 O\n0.827534 0.530723 0.237262 O\n0.747028 0.299605 0.220642 O\n0.827534 0.030723 0.262738 O\n0.575208 0.181188 0.581084 O\n0.252972 0.700395 0.779358 O\n0.252972 0.200395 0.720642 O\n0.672466 0.030723 0.737262 O\n0.327534 0.969277 0.262738 O\n0.075209 0.818812 0.581084 O\n0.752972 0.799605 0.720642 O\n0.937500 0.955060 0.423287 O\n0.075209 0.318812 0.918916 O\n0.172466 0.969277 0.737262 O\n0.062500 0.544940 0.923287 O\n0.062500 0.044940 0.576713 O\n0.575208 0.681188 0.918916 O\n0.247028 0.700395 0.220642 O\n0.562500 0.455060 0.923287 O\n0.327534 0.469277 0.237262 O\n0.424792 0.818812 0.418916 O\n0.562500 0.955060 0.576713 O\n0.924792 0.681188 0.081084 O\n0.172466 0.469277 0.762738 O\n0.424792 0.318812 0.081084 O\n0.747028 0.799605 0.279358 O\n0.437500 0.044940 0.423287 O\n0.937500 0.455060 0.076713 O\n0.924792 0.181188 0.418916 O\n0.752972 0.299605 0.779358 O\n0.247028 0.200395 0.279358 O\n",
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"elements": [
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],
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"density": 4.641898060708953,
"density_atomic": 0.06716333482119442,
"volume": 893.3445630675575,
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"formula_full": "Pr8 Ti12 Cl8 O32",
"formula_reduced": "Pr2Ti3(ClO4)2",
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"energy": -515.75334979,
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"spacegroup": 60
},
{
"id": "mp-1179774",
"created_at": "2022-09-04T14:41:56.906315Z",
"structure_string": "Rb12 Pd4\n1.0\n-5.990459 5.990459 5.990459\n5.990459 -5.990459 5.990459\n5.990459 5.990459 -5.990459\nRb Pd\n12 4\ndirect\n0.300917 0.116257 0.815340 Rb\n0.699083 0.883743 0.184660 Rb\n0.300917 0.485576 0.184660 Rb\n0.699083 0.514424 0.815340 Rb\n0.815340 0.300917 0.116257 Rb\n0.184660 0.699083 0.883743 Rb\n0.184660 0.300917 0.485576 Rb\n0.815340 0.699083 0.514424 Rb\n0.116257 0.815340 0.300917 Rb\n0.883743 0.184660 0.699083 Rb\n0.485576 0.184660 0.300917 Rb\n0.514424 0.815340 0.699083 Rb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n",
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"spacegroup": 204
},
{
"id": "mp-1221355",
"created_at": "2022-09-04T14:41:51.098839Z",
"structure_string": "Na2 Ge1 Te1 O6\n1.0\n5.600419 -2.591263 0.000000\n5.600419 2.591263 0.000000\n4.401465 0.000000 4.325095\nNa Ge Te O\n2 1 1 6\ndirect\n0.858762 0.858762 0.858762 Na\n0.140776 0.140776 0.140776 Na\n0.662207 0.662207 0.662207 Ge\n0.337241 0.337241 0.337241 Te\n0.688498 0.058858 0.457809 O\n0.457809 0.688498 0.058858 O\n0.058858 0.457809 0.688498 O\n0.315605 0.935471 0.544772 O\n0.544772 0.315605 0.935471 O\n0.935471 0.544772 0.315605 O\n",
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"formula_full": "Na2 Ge1 Te1 O6",
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{
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"structure_string": "Al6 P6 O24\n1.0\n6.417953 -6.955799 0.000000\n6.417953 6.955799 0.000000\n-1.120766 0.000000 9.397720\nAl P O\n6 6 24\ndirect\n0.123176 0.666807 0.899468 Al\n0.899468 0.123176 0.666807 Al\n0.876824 0.333193 0.100532 Al\n0.666807 0.899468 0.123176 Al\n0.333193 0.100532 0.876824 Al\n0.100532 0.876824 0.333193 Al\n0.878648 0.111089 0.333539 P\n0.888911 0.666461 0.121352 P\n0.333539 0.878648 0.111089 P\n0.666461 0.121352 0.888911 P\n0.111089 0.333539 0.878648 P\n0.121352 0.888911 0.666461 P\n0.489571 0.856495 0.153226 O\n0.153226 0.489571 0.856495 O\n0.986810 0.732992 0.251491 O\n0.894039 0.247218 0.256511 O\n0.323184 0.015583 0.034319 O\n0.105961 0.752782 0.743489 O\n0.267008 0.748509 0.013190 O\n0.251491 0.986810 0.732992 O\n0.034319 0.323184 0.015583 O\n0.015583 0.034319 0.323184 O\n0.846774 0.510429 0.143505 O\n0.984417 0.965681 0.676816 O\n0.743489 0.105961 0.752782 O\n0.143505 0.846774 0.510429 O\n0.013190 0.267008 0.748509 O\n0.256511 0.894039 0.247218 O\n0.748509 0.013190 0.267008 O\n0.247218 0.256511 0.894039 O\n0.965681 0.676816 0.984417 O\n0.676816 0.984417 0.965681 O\n0.732992 0.251491 0.986810 O\n0.856495 0.153226 0.489571 O\n0.510429 0.143505 0.846774 O\n0.752782 0.743489 0.105961 O\n",
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{
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"created_at": "2022-09-04T14:41:51.101930Z",
"structure_string": "Tb7 Cu3 Te12\n1.0\n7.512239 0.000000 0.000000\n-3.675643 6.552572 0.000000\n-1.265880 -2.124840 14.151715\nTb Cu Te\n7 3 12\ndirect\n0.578190 0.582371 0.745377 Tb\n0.332762 0.665586 0.998180 Tb\n0.088327 0.755330 0.252831 Tb\n0.247472 0.909361 0.745367 Tb\n0.748235 0.078253 0.252700 Tb\n0.920276 0.254706 0.745543 Tb\n0.415644 0.418133 0.253118 Tb\n0.860015 0.525063 0.574680 Cu\n0.474230 0.141483 0.427900 Cu\n0.810337 0.811074 0.428426 Cu\n0.292372 0.290195 0.875264 Te\n0.800969 0.459845 0.382228 Te\n0.956129 0.625260 0.874845 Te\n0.709684 0.706931 0.125633 Te\n0.457986 0.791139 0.385109 Te\n0.871233 0.876962 0.618442 Te\n0.626495 0.959909 0.875446 Te\n0.375635 0.044096 0.125476 Te\n0.127262 0.133866 0.384414 Te\n0.535497 0.202620 0.618290 Te\n0.039911 0.374247 0.125115 Te\n0.208404 0.537304 0.616816 Te\n",
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"formula_full": "Tb7 Cu3 Te12",
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{
"id": "mp-15778",
"created_at": "2022-09-04T14:41:55.051238Z",
"structure_string": "Mg1 Ni1 Sb1\n1.0\n0.000000 3.041867 3.041867\n3.041867 0.000000 3.041867\n3.041867 3.041867 0.000000\nMg Ni Sb\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sb\n",
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},
{
"id": "mp-1147529",
"created_at": "2022-09-04T14:41:51.109907Z",
"structure_string": "Ba4 Cu3 Br1 O6\n1.0\n-3.999136 3.999136 3.999136\n3.999136 -3.999136 3.999136\n3.999136 3.999136 -3.999136\nBa Cu Br O\n4 3 1 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Br\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n0.500000 0.750000 0.250000 O\n0.500000 0.250000 0.750000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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{
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"structure_string": "Tb3 Ga1 C1\n1.0\n4.885899 0.000000 0.000000\n0.000000 4.885899 0.000000\n0.000000 0.000000 4.885899\nTb Ga C\n3 1 1\ndirect\n0.500000 0.000000 0.000000 Tb\n0.000000 0.500000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 C\n",
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"Ga",
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],
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"density": 7.951451260141187,
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"volume": 116.63622508773724,
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"formula_full": "Tb3 Ga1 C1",
"formula_reduced": "Tb3GaC",
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"updated_at": "2021-11-28T01:35:26.026000Z",
"spacegroup": 221
},
{
"id": "mp-753694",
"created_at": "2022-09-04T14:41:55.053387Z",
"structure_string": "Li1 V1 F6\n1.0\n2.720886 4.904706 0.000000\n-2.720886 4.904706 0.000000\n0.000000 1.555285 4.585412\nLi V F\n1 1 6\ndirect\n0.630304 0.630304 0.375682 Li\n0.003203 0.003203 0.989963 V\n0.171663 0.695960 0.820778 F\n0.167041 0.167041 0.695103 F\n0.307369 0.840669 0.184091 F\n0.695960 0.171663 0.820778 F\n0.832663 0.832663 0.298353 F\n0.840669 0.307369 0.184091 F\n",
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},
{
"id": "mp-17661",
"created_at": "2022-09-04T14:41:51.555899Z",
"structure_string": "Rb2 Nd2 P8 O24\n1.0\n6.546075 4.033157 0.000000\n-6.546075 4.033157 0.000000\n0.000000 3.902714 10.093302\nRb Nd P O\n2 2 8 24\ndirect\n0.307489 0.692511 0.250000 Rb\n0.692511 0.307489 0.750000 Rb\n0.622798 0.377202 0.250000 Nd\n0.377202 0.622798 0.750000 Nd\n0.805489 0.751954 0.450502 P\n0.248046 0.194511 0.049498 P\n0.194511 0.248046 0.549497 P\n0.751954 0.805489 0.950503 P\n0.206769 0.880674 0.511016 P\n0.119326 0.793231 0.988984 P\n0.793231 0.119326 0.488984 P\n0.880674 0.206769 0.011016 P\n0.640808 0.664079 0.090619 O\n0.335921 0.359192 0.409381 O\n0.359192 0.335921 0.909381 O\n0.664079 0.640808 0.590619 O\n0.330304 0.248462 0.159331 O\n0.751538 0.669696 0.340669 O\n0.669696 0.751538 0.840669 O\n0.248462 0.330304 0.659331 O\n0.011182 0.142401 0.089779 O\n0.857599 0.988818 0.410221 O\n0.988818 0.857599 0.910221 O\n0.142401 0.011182 0.589779 O\n0.295010 0.810873 0.888124 O\n0.189127 0.704990 0.611877 O\n0.704990 0.189127 0.111876 O\n0.810873 0.295010 0.388124 O\n0.014162 0.399213 0.895599 O\n0.600787 0.985838 0.604401 O\n0.985838 0.600787 0.104401 O\n0.399213 0.014162 0.395599 O\n0.778602 0.027380 0.944927 O\n0.972620 0.221398 0.555073 O\n0.221398 0.972620 0.055073 O\n0.027380 0.778602 0.444927 O\n",
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"elements": [
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"P",
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],
"chemical_system": "Nd-O-P-Rb",
"density": 3.399869237548047,
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"volume_molar": 8.915337125091789,
"formula_full": "Rb2 Nd2 P8 O24",
"formula_reduced": "RbNd(PO3)4",
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"energy_per_atom": -7.737561679166666,
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}
]
}