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{
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{
"id": "mp-1078677",
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{
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"structure_string": "Mo4 P8 O28\n1.0\n8.298995 0.000000 0.000000\n0.000000 7.455849 0.000000\n0.000000 3.563336 9.122262\nMo P O\n4 8 28\ndirect\n0.005826 0.267680 0.747787 Mo\n0.994174 0.732320 0.252213 Mo\n0.494174 0.267680 0.247787 Mo\n0.505826 0.732320 0.752213 Mo\n0.290085 0.677195 0.047280 P\n0.709915 0.322805 0.952720 P\n0.209915 0.677195 0.547280 P\n0.259222 0.070396 0.547962 P\n0.790085 0.322805 0.452720 P\n0.759222 0.929604 0.952038 P\n0.240778 0.070396 0.047962 P\n0.740778 0.929604 0.452038 P\n0.141819 0.185446 0.600317 O\n0.306813 0.183862 0.388070 O\n0.413028 0.537995 0.148531 O\n0.408302 0.998978 0.646141 O\n0.159143 0.884663 0.548657 O\n0.693187 0.816138 0.611930 O\n0.913028 0.462005 0.351469 O\n0.340857 0.884663 0.048657 O\n0.586972 0.462005 0.851469 O\n0.641819 0.814554 0.899683 O\n0.193187 0.183862 0.888070 O\n0.691632 0.313636 0.111261 O\n0.382164 0.636301 0.604117 O\n0.806813 0.816138 0.111930 O\n0.908302 0.001022 0.853859 O\n0.858181 0.814554 0.399683 O\n0.659143 0.115337 0.951343 O\n0.086972 0.537995 0.648531 O\n0.840857 0.115337 0.451343 O\n0.191632 0.686364 0.388739 O\n0.882164 0.363699 0.895883 O\n0.091698 0.998978 0.146141 O\n0.617836 0.363699 0.395883 O\n0.117836 0.636301 0.104117 O\n0.358181 0.185446 0.100317 O\n0.591698 0.001022 0.353859 O\n0.808368 0.313636 0.611261 O\n0.308368 0.686364 0.888739 O\n",
"nsites": 40,
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"elements": [
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],
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"volume": 564.4495722075848,
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"formula_full": "Mo4 P8 O28",
"formula_reduced": "MoP2O7",
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},
{
"id": "mp-1191034",
"created_at": "2022-09-04T14:41:22.063677Z",
"structure_string": "Na4 Cd4 Sb4 S12\n1.0\n4.159649 4.118167 0.000000\n-4.159649 4.118167 0.000000\n0.000000 3.918898 16.828047\nNa Cd Sb S\n4 4 4 12\ndirect\n0.188059 0.489335 0.078639 Na\n0.510665 0.811941 0.421361 Na\n0.811941 0.510665 0.921361 Na\n0.489335 0.188059 0.578639 Na\n0.114584 0.885416 0.250000 Cd\n0.885416 0.114584 0.750000 Cd\n0.619404 0.380596 0.250000 Cd\n0.380596 0.619404 0.750000 Cd\n0.948261 0.697738 0.593552 Sb\n0.302262 0.051739 0.906448 Sb\n0.051739 0.302262 0.406448 Sb\n0.697738 0.948261 0.093552 Sb\n0.015224 0.883213 0.401715 S\n0.116787 0.984776 0.098285 S\n0.984776 0.116787 0.598285 S\n0.883213 0.015224 0.901715 S\n0.672241 0.523669 0.096978 S\n0.476331 0.327759 0.403022 S\n0.327759 0.476331 0.903022 S\n0.523669 0.672241 0.596978 S\n0.077623 0.417477 0.259780 S\n0.582523 0.922377 0.240220 S\n0.922377 0.582523 0.740220 S\n0.417477 0.077623 0.759780 S\n",
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"formula_full": "Na4 Cd4 Sb4 S12",
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"spacegroup": 15
},
{
"id": "mp-764000",
"created_at": "2022-09-04T14:41:22.067269Z",
"structure_string": "Li6 Co2 O2 F6\n1.0\n1.493046 4.918335 0.000000\n-1.493046 4.918335 0.000000\n0.000000 1.967372 10.013232\nLi Co O F\n6 2 2 6\ndirect\n0.248514 0.249301 0.880910 Li\n0.499838 0.500162 0.000000 Li\n0.492380 0.507620 0.500000 Li\n0.998964 0.000074 0.253709 Li\n0.750699 0.751486 0.119090 Li\n0.999926 0.001036 0.746291 Li\n0.260107 0.250702 0.387085 Co\n0.749298 0.739893 0.612915 Co\n0.107306 0.138655 0.565333 O\n0.861345 0.892694 0.434667 O\n0.123680 0.124994 0.062091 F\n0.369794 0.379681 0.181636 F\n0.377960 0.361122 0.700424 F\n0.875006 0.876320 0.937909 F\n0.620319 0.630206 0.818364 F\n0.638878 0.622040 0.299576 F\n",
"nsites": 16,
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"elements": [
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"F"
],
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"density": 3.449586430270073,
"density_atomic": 0.1087988772743987,
"volume": 147.06034106994352,
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"formula_full": "Li6 Co2 O2 F6",
"formula_reduced": "Li3CoOF3",
"formula_anonymous": "ABC3D3",
"energy": -88.57100083,
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"spacegroup": 5
},
{
"id": "mp-768644",
"created_at": "2022-09-04T14:41:22.049594Z",
"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n6.490569 0.000000 0.000000\n0.000000 8.346983 0.000000\n0.000000 0.887669 10.155723\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.749129 0.902447 0.368908 Li\n0.750871 0.902447 0.868908 Li\n0.535685 0.721692 0.622503 Li\n0.964315 0.721692 0.122503 Li\n0.464315 0.278308 0.377497 Li\n0.035685 0.278308 0.877497 Li\n0.250871 0.097553 0.631092 Li\n0.249129 0.097553 0.131092 Li\n0.250686 0.670752 0.350592 Fe\n0.249314 0.670752 0.850592 Fe\n0.749314 0.329248 0.649408 Fe\n0.750686 0.329248 0.149408 Fe\n0.741958 0.579938 0.388384 P\n0.758042 0.579938 0.888384 P\n0.258042 0.420062 0.611616 P\n0.241958 0.420062 0.111616 P\n0.259029 0.960310 0.399181 C\n0.240971 0.960310 0.899181 C\n0.740971 0.039690 0.600819 C\n0.759029 0.039690 0.100819 C\n0.239499 0.924314 0.276689 O\n0.718644 0.898071 0.567406 O\n0.260501 0.924314 0.776689 O\n0.255135 0.835973 0.487453 O\n0.781356 0.898071 0.067406 O\n0.244865 0.835973 0.987453 O\n0.932160 0.683096 0.341875 O\n0.558575 0.695110 0.353231 O\n0.941425 0.695110 0.853231 O\n0.567840 0.683096 0.841875 O\n0.276259 0.578514 0.678057 O\n0.740828 0.538226 0.540504 O\n0.223741 0.578514 0.178057 O\n0.759172 0.538226 0.040504 O\n0.259172 0.461774 0.459496 O\n0.723741 0.421486 0.321943 O\n0.240828 0.461774 0.959496 O\n0.776259 0.421486 0.821943 O\n0.441425 0.304890 0.646769 O\n0.067840 0.316904 0.658125 O\n0.432160 0.316904 0.158125 O\n0.058575 0.304890 0.146769 O\n0.744865 0.164027 0.512547 O\n0.281356 0.101929 0.432594 O\n0.755135 0.164027 0.012547 O\n0.760501 0.075686 0.723311 O\n0.218644 0.101929 0.932594 O\n0.739499 0.075686 0.223311 O\n",
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],
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"density": 2.7127080099649667,
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"formula_full": "Li8 Fe4 P4 C4 O28",
"formula_reduced": "Li2FePCO7",
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{
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"structure_string": "Tb16 Si12 S48\n1.0\n11.135648 0.000000 0.000000\n0.000000 9.970207 0.000000\n0.000000 6.064169 16.135562\nTb Si S\n16 12 48\ndirect\n0.738102 0.969694 0.209208 Tb\n0.238102 0.030306 0.290792 Tb\n0.261898 0.030306 0.790792 Tb\n0.761898 0.969694 0.709208 Tb\n0.127690 0.607375 0.365385 Tb\n0.627690 0.392625 0.134615 Tb\n0.872310 0.392625 0.634615 Tb\n0.372310 0.607375 0.865385 Tb\n0.850286 0.185684 0.440599 Tb\n0.350286 0.814316 0.059401 Tb\n0.149714 0.814316 0.559401 Tb\n0.649714 0.185684 0.940599 Tb\n0.518862 0.517016 0.374408 Tb\n0.018862 0.482984 0.125592 Tb\n0.481138 0.482984 0.625592 Tb\n0.981138 0.517016 0.874408 Tb\n0.786358 0.525346 0.266765 Si\n0.286358 0.474654 0.233235 Si\n0.213642 0.474654 0.733235 Si\n0.713642 0.525346 0.766765 Si\n0.619710 0.244091 0.559174 Si\n0.119710 0.755909 0.940826 Si\n0.380290 0.755909 0.440826 Si\n0.880290 0.244091 0.059174 Si\n0.951669 0.900234 0.380923 Si\n0.451669 0.099766 0.119077 Si\n0.048331 0.099766 0.619077 Si\n0.548331 0.900234 0.880923 Si\n0.958402 0.435451 0.313383 S\n0.458402 0.564549 0.186617 S\n0.041598 0.564549 0.686617 S\n0.541598 0.435451 0.813383 S\n0.444942 0.316941 0.526049 S\n0.944942 0.683059 0.973951 S\n0.555058 0.683059 0.473951 S\n0.055058 0.316941 0.026049 S\n0.775087 0.978863 0.371007 S\n0.275087 0.021137 0.128993 S\n0.224913 0.021137 0.628993 S\n0.724913 0.978863 0.871007 S\n0.020809 0.305230 0.526639 S\n0.520809 0.694770 0.973361 S\n0.979191 0.694770 0.473361 S\n0.479191 0.305230 0.026639 S\n0.027682 0.883103 0.270111 S\n0.527682 0.116897 0.229889 S\n0.972318 0.116897 0.729889 S\n0.472318 0.883103 0.770111 S\n0.065205 0.054085 0.407113 S\n0.565205 0.945915 0.092887 S\n0.934795 0.945915 0.592887 S\n0.434795 0.054085 0.907113 S\n0.658677 0.043866 0.551243 S\n0.158677 0.956134 0.948757 S\n0.341323 0.956134 0.448757 S\n0.841323 0.043866 0.051243 S\n0.741115 0.404519 0.486107 S\n0.241115 0.595481 0.013893 S\n0.258885 0.595481 0.513893 S\n0.758885 0.404519 0.986107 S\n0.666923 0.343516 0.313054 S\n0.166923 0.656484 0.186946 S\n0.333077 0.656484 0.686946 S\n0.833077 0.343516 0.813054 S\n0.289894 0.396055 0.364068 S\n0.789894 0.603945 0.135932 S\n0.710106 0.603945 0.635932 S\n0.210106 0.396055 0.864068 S\n0.348061 0.765376 0.316290 S\n0.848061 0.234624 0.183710 S\n0.651939 0.234624 0.683710 S\n0.151939 0.765376 0.816290 S\n0.722159 0.688393 0.308336 S\n0.222159 0.311607 0.191664 S\n0.277841 0.311607 0.691664 S\n0.777841 0.688393 0.808336 S\n",
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"formula_full": "Tb16 Si12 S48",
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{
"id": "mp-556393",
"created_at": "2022-09-04T14:41:22.063101Z",
"structure_string": "Rb4 Be16 B12 O36\n1.0\n6.429711 0.000000 0.000000\n0.000000 8.530284 0.000000\n0.000000 0.000000 13.353195\nRb Be B O\n4 16 12 36\ndirect\n0.174176 0.933289 0.750000 Rb\n0.825824 0.066711 0.250000 Rb\n0.674176 0.566711 0.250000 Rb\n0.325824 0.433289 0.750000 Rb\n0.857219 0.276419 0.857138 Be\n0.093653 0.438181 0.057202 Be\n0.406347 0.938181 0.057202 Be\n0.593653 0.061819 0.942798 Be\n0.406347 0.938181 0.442798 Be\n0.906347 0.561819 0.942798 Be\n0.642781 0.776419 0.857138 Be\n0.142781 0.723581 0.357138 Be\n0.642781 0.776419 0.642862 Be\n0.093653 0.438181 0.442798 Be\n0.357219 0.223581 0.357138 Be\n0.593653 0.061819 0.557202 Be\n0.357219 0.223581 0.142862 Be\n0.906347 0.561819 0.557202 Be\n0.142781 0.723581 0.142862 Be\n0.857219 0.276419 0.642862 Be\n0.689478 0.047893 0.750000 B\n0.310522 0.952107 0.250000 B\n0.189478 0.452107 0.250000 B\n0.197104 0.177175 0.964601 B\n0.302896 0.677175 0.964601 B\n0.197104 0.177175 0.535399 B\n0.802896 0.822825 0.464601 B\n0.302896 0.677175 0.535399 B\n0.810522 0.547893 0.750000 B\n0.802896 0.822825 0.035399 B\n0.697104 0.322825 0.035399 B\n0.697104 0.322825 0.464601 B\n0.349745 0.028572 0.161169 O\n0.340450 0.053328 0.536308 O\n0.159550 0.553328 0.963692 O\n0.849745 0.471428 0.838831 O\n0.686221 0.236539 0.554144 O\n0.582288 0.290412 0.117459 O\n0.813779 0.736539 0.554144 O\n0.840450 0.446672 0.463692 O\n0.232618 0.801253 0.250000 O\n0.267382 0.301253 0.250000 O\n0.417712 0.709588 0.617459 O\n0.186221 0.263461 0.445856 O\n0.582288 0.290412 0.382541 O\n0.659550 0.946672 0.036308 O\n0.313779 0.763461 0.445856 O\n0.840450 0.446672 0.036308 O\n0.349745 0.028572 0.338831 O\n0.082288 0.209588 0.617459 O\n0.313779 0.763461 0.054144 O\n0.659550 0.946672 0.463692 O\n0.686221 0.236539 0.945856 O\n0.186221 0.263461 0.054144 O\n0.082288 0.209588 0.882541 O\n0.767382 0.198747 0.750000 O\n0.417712 0.709588 0.882541 O\n0.917712 0.790412 0.117459 O\n0.650255 0.971428 0.838831 O\n0.340450 0.053328 0.963692 O\n0.150255 0.528572 0.161169 O\n0.150255 0.528572 0.338831 O\n0.849745 0.471428 0.661169 O\n0.917712 0.790412 0.382541 O\n0.813779 0.736539 0.945856 O\n0.650255 0.971428 0.661169 O\n0.159550 0.553328 0.536308 O\n0.732618 0.698747 0.750000 O\n",
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{
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{
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"structure_string": "Yb1 B2 Ir3\n1.0\n2.815379 -4.876380 0.000000\n2.815379 4.876380 0.000000\n0.000000 0.000000 2.928812\nYb B Ir\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Yb\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.000000 0.500000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Ir\n",
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"formula_full": "Yb1 B2 Ir3",
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{
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"created_at": "2022-09-04T14:41:22.127625Z",
"structure_string": "Rb2 Ga1 Ag1 Br6\n1.0\n0.000000 5.444153 5.444153\n5.444153 0.000000 5.444153\n5.444153 5.444153 0.000000\nRb Ga Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.761427 0.238573 0.238573 Br\n0.238573 0.238573 0.761427 Br\n0.238573 0.761427 0.761427 Br\n0.238573 0.761427 0.238573 Br\n0.761427 0.238573 0.761427 Br\n0.761427 0.761427 0.238573 Br\n",
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"formula_full": "Rb2 Ga1 Ag1 Br6",
"formula_reduced": "Rb2GaAgBr6",
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"energy": -31.62571743,
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{
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"structure_string": "La2 Mn1 Ni1 O6\n1.0\n-2.789985 1.610792 4.446572\n0.000003 -3.221607 4.446582\n2.789980 1.610786 4.446571\nLa Mn Ni O\n2 1 1 6\ndirect\n0.249750 0.249750 0.249751 La\n0.750250 0.750250 0.750249 La\n0.000001 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ni\n0.691493 0.239236 0.823764 O\n0.239236 0.823763 0.691494 O\n0.823764 0.691493 0.239237 O\n0.760764 0.176237 0.308506 O\n0.176236 0.308507 0.760764 O\n0.308507 0.760764 0.176236 O\n",
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"elements": [
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],
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"formula_full": "La2 Mn1 Ni1 O6",
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{
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"structure_string": "K2 Mg1 Mn1 H4 I4 O14\n1.0\n-0.211049 -8.132819 0.264939\n4.258922 4.008711 5.397948\n-4.820778 -4.344821 6.091636\nK Mg Mn H I O\n2 1 1 4 4 14\ndirect\n0.684032 0.025603 0.936492 K\n0.185062 0.043784 0.938536 K\n0.943671 0.735555 0.324643 Mg\n0.079586 0.515894 0.506323 Mn\n0.336651 0.380966 0.544993 H\n0.477881 0.617875 0.458477 H\n0.545298 0.321051 0.542848 H\n0.703496 0.513584 0.649879 H\n0.673128 0.515935 0.981596 I\n0.144137 0.508852 0.029279 I\n0.669575 0.023076 0.506729 I\n0.309126 0.058427 0.394138 I\n0.817598 0.527227 0.522371 O\n0.915101 0.182945 0.522912 O\n0.337405 0.845355 0.443874 O\n0.730975 0.831011 0.407141 O\n0.380276 0.221591 0.598775 O\n0.837170 0.785558 0.904719 O\n0.940291 0.239231 0.111695 O\n0.873674 0.444171 0.820532 O\n0.225759 0.574864 0.191175 O\n0.340019 0.488335 0.484941 O\n0.458924 0.887160 0.746200 O\n0.255826 0.973613 0.200636 O\n0.496666 0.445835 0.890142 O\n0.945615 0.600836 0.122207 O\n",
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"formula_full": "K2 Mg1 Mn1 H4 I4 O14",
"formula_reduced": "K2MgMnH4(I2O7)2",
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}