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{
"id": "mp-1212869",
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{
"id": "mp-1225965",
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"structure_string": "Cu8 Sn4 S12\n1.0\n0.000000 5.494940 11.606662\n3.872816 0.000000 11.606662\n3.872816 5.494940 0.000000\nCu Sn S\n8 4 12\ndirect\n0.905446 0.261070 0.254590 Cu\n0.590053 0.909947 0.590053 Cu\n0.254590 0.578894 0.905446 Cu\n0.988930 0.344554 0.671106 Cu\n0.671106 0.995410 0.988930 Cu\n0.340053 0.659947 0.340053 Cu\n0.082557 0.417443 0.082557 Cu\n0.832557 0.167443 0.832557 Cu\n0.741574 0.099407 0.425893 Sn\n0.425893 0.733126 0.741574 Sn\n0.516874 0.824107 0.150593 Sn\n0.150593 0.508426 0.516874 Sn\n0.551297 0.105435 0.362848 S\n0.193445 0.797247 0.707687 S\n0.898963 0.434382 0.035656 S\n0.035656 0.630999 0.898963 S\n0.707687 0.301622 0.193445 S\n0.362848 0.980420 0.551297 S\n0.452753 0.056555 0.948378 S\n0.144565 0.698703 0.269580 S\n0.815618 0.351037 0.619001 S\n0.269580 0.887152 0.144565 S\n0.948378 0.542313 0.452753 S\n0.619001 0.214344 0.815618 S\n",
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"density": 4.598373393385749,
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{
"id": "mp-770604",
"created_at": "2022-09-04T14:44:23.539119Z",
"structure_string": "Li4 Co2 H16 C4 O20\n1.0\n5.988396 0.000000 0.000000\n0.000000 6.160844 0.000000\n0.000000 4.579516 11.169321\nLi Co H C O\n4 2 16 4 20\ndirect\n0.254986 0.801439 0.812183 Li\n0.754986 0.198561 0.687817 Li\n0.245014 0.801439 0.312183 Li\n0.745014 0.198561 0.187817 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.673068 0.331441 0.930771 H\n0.682333 0.774650 0.980971 H\n0.908330 0.451277 0.897448 H\n0.830844 0.807960 0.862079 H\n0.408330 0.548723 0.602552 H\n0.330844 0.192040 0.637921 H\n0.173068 0.668559 0.569229 H\n0.182333 0.225350 0.519029 H\n0.817667 0.774650 0.480971 H\n0.826932 0.331441 0.430771 H\n0.669156 0.807960 0.362079 H\n0.591670 0.451277 0.397448 H\n0.169156 0.192040 0.137921 H\n0.091670 0.548723 0.102552 H\n0.317667 0.225350 0.019029 H\n0.326932 0.668559 0.069229 H\n0.360865 0.261723 0.817774 C\n0.860865 0.738277 0.682226 C\n0.139135 0.261723 0.317774 C\n0.639135 0.738277 0.182226 C\n0.830149 0.319784 0.961610 O\n0.403508 0.380044 0.883647 O\n0.751873 0.895361 0.906326 O\n0.209897 0.097705 0.847295 O\n0.971270 0.695534 0.781676 O\n0.471270 0.304466 0.718324 O\n0.709897 0.902295 0.652705 O\n0.903508 0.619956 0.616353 O\n0.330149 0.680216 0.538390 O\n0.251873 0.104639 0.593674 O\n0.748127 0.895361 0.406326 O\n0.669851 0.319784 0.461610 O\n0.096492 0.380044 0.383647 O\n0.290103 0.097705 0.347295 O\n0.528730 0.695534 0.281676 O\n0.028730 0.304466 0.218324 O\n0.790103 0.902295 0.152705 O\n0.248127 0.104639 0.093674 O\n0.596492 0.619956 0.116353 O\n0.169851 0.680216 0.038390 O\n",
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"density_atomic": 0.11162984854647734,
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"formula_full": "Li4 Co2 H16 C4 O20",
"formula_reduced": "Li2CoH8(CO5)2",
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"spacegroup": 14
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{
"id": "mp-626316",
"created_at": "2022-09-04T14:44:23.635591Z",
"structure_string": "Fe4 H4 O8\n1.0\n-0.000026 -0.000044 3.064922\n5.312689 -5.312778 1.532493\n5.312641 5.312685 1.532340\nFe H O\n4 4 8\ndirect\n0.647392 0.205152 0.500043 Fe\n0.352608 0.794847 0.499956 Fe\n0.147445 0.499954 0.205153 Fe\n0.852555 0.500045 0.794846 Fe\n0.162819 0.755601 0.918773 H\n0.837180 0.244400 0.081229 H\n0.918411 0.918772 0.244392 H\n0.081588 0.081230 0.755608 H\n0.211570 0.629670 0.947258 O\n0.788429 0.370330 0.052743 O\n0.841147 0.947260 0.370326 O\n0.158853 0.052740 0.629674 O\n0.169221 0.297284 0.364273 O\n0.830780 0.702716 0.635727 O\n0.466459 0.364279 0.702718 O\n0.533542 0.635720 0.297281 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Fe-H-O",
"density": 3.411098354779878,
"density_atomic": 0.09247816394271069,
"volume": 173.0138155631187,
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"formula_full": "Fe4 H4 O8",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
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{
"id": "mp-1225767",
"created_at": "2022-09-04T14:44:23.405387Z",
"structure_string": "Dy1 Co10 Mo2\n1.0\n0.000000 0.000000 4.680773\n-4.230517 4.223589 2.340387\n-4.230517 -4.223589 -2.340387\nDy Co Mo\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.710024 0.789976 0.210024 Co\n0.289976 0.210024 0.789976 Co\n0.500000 0.778380 0.778380 Co\n0.500000 0.221620 0.221620 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.640862 0.359138 0.640862 Co\n0.359138 0.640862 0.359138 Co\n0.000000 0.358539 0.358539 Mo\n0.000000 0.641461 0.641461 Mo\n",
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"elements": [
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"density_atomic": 0.07771783287007895,
"volume": 167.27177688719297,
"volume_molar": 7.74872450453839,
"formula_full": "Dy1 Co10 Mo2",
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"spacegroup": 71
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{
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"created_at": "2022-09-04T14:44:23.879911Z",
"structure_string": "Ti1 In1 Pd2\n1.0\n0.000000 3.232961 3.232961\n3.232961 0.000000 3.232961\n3.232961 3.232961 0.000000\nTi In Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
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"spacegroup": 225
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{
"id": "mp-758853",
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"structure_string": "Li4 Fe3 Co1 P4 O16\n1.0\n6.059775 0.000000 0.000000\n0.000000 4.740794 0.000000\n0.000000 0.018090 10.401304\nLi Fe Co P O\n4 3 1 4 16\ndirect\n0.249653 0.000289 0.000489 Li\n0.750347 0.000289 0.000489 Li\n0.750153 0.500048 0.499587 Li\n0.249847 0.500048 0.499587 Li\n0.000000 0.474485 0.781495 Fe\n0.500000 0.525195 0.219454 Fe\n0.500000 0.974082 0.718023 Fe\n0.000000 0.024448 0.280328 Co\n0.500000 0.082900 0.404654 P\n0.500000 0.417563 0.905508 P\n0.000000 0.582351 0.095272 P\n0.000000 0.917736 0.594103 P\n0.500000 0.206203 0.543605 O\n0.295774 0.217003 0.334149 O\n0.704226 0.217003 0.334149 O\n0.000000 0.241994 0.597492 O\n0.000000 0.257977 0.097725 O\n0.296199 0.282984 0.834516 O\n0.703801 0.282984 0.834516 O\n0.500000 0.293645 0.043799 O\n0.000000 0.706452 0.956498 O\n0.796177 0.717194 0.166035 O\n0.203823 0.717194 0.166035 O\n0.500000 0.741954 0.902617 O\n0.500000 0.758271 0.402747 O\n0.796192 0.782928 0.665556 O\n0.203808 0.782928 0.665556 O\n0.000000 0.793854 0.456015 O\n",
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"formula_full": "Li4 Fe3 Co1 P4 O16",
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{
"id": "mp-1213840",
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"structure_string": "Ce8 Sn1 Pd24\n1.0\n8.486964 0.000000 0.000000\n0.000000 8.486964 0.000000\n0.000000 0.000000 8.486964\nCe Sn Pd\n8 1 24\ndirect\n0.247877 0.247877 0.247877 Ce\n0.752123 0.752123 0.752123 Ce\n0.752123 0.752123 0.247877 Ce\n0.752123 0.247877 0.752123 Ce\n0.247877 0.247877 0.752123 Ce\n0.247877 0.752123 0.247877 Ce\n0.247877 0.752123 0.752123 Ce\n0.752123 0.247877 0.247877 Ce\n0.000000 0.000000 0.000000 Sn\n0.267221 0.500000 0.000000 Pd\n0.732779 0.500000 0.000000 Pd\n0.000000 0.267221 0.500000 Pd\n0.500000 0.267221 0.000000 Pd\n0.000000 0.732779 0.500000 Pd\n0.500000 0.732779 0.000000 Pd\n0.500000 0.000000 0.267221 Pd\n0.267221 0.000000 0.500000 Pd\n0.500000 0.000000 0.732779 Pd\n0.732779 0.000000 0.500000 Pd\n0.000000 0.500000 0.267221 Pd\n0.000000 0.500000 0.732779 Pd\n0.254906 0.500000 0.500000 Pd\n0.745094 0.500000 0.500000 Pd\n0.500000 0.254906 0.500000 Pd\n0.500000 0.745094 0.500000 Pd\n0.500000 0.500000 0.254906 Pd\n0.500000 0.500000 0.745094 Pd\n0.315777 0.000000 0.000000 Pd\n0.684223 0.000000 0.000000 Pd\n0.000000 0.315777 0.000000 Pd\n0.000000 0.684223 0.000000 Pd\n0.000000 0.000000 0.315777 Pd\n0.000000 0.000000 0.684223 Pd\n",
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"formula_full": "Ce8 Sn1 Pd24",
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"spacegroup": 221
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{
"id": "mp-1045838",
"created_at": "2022-09-04T14:44:24.122375Z",
"structure_string": "Y1 Cu3 Mo4 O12\n1.0\n6.296316 0.002148 -2.221957\n-3.147339 5.446134 -2.225290\n0.003083 0.002491 6.676211\nY Cu Mo O\n1 3 4 12\ndirect\n0.000004 0.000001 0.999996 Y\n0.499999 0.000000 0.500001 Cu\n0.500000 0.500000 0.999999 Cu\n0.000000 0.500001 0.500001 Cu\n0.500001 0.000000 0.000001 Mo\n0.999999 0.000000 0.499999 Mo\n0.000000 0.500000 0.000001 Mo\n0.499999 0.499999 0.499999 Mo\n0.834819 0.297933 0.133399 O\n0.165181 0.702070 0.866603 O\n0.837693 0.704919 0.530881 O\n0.294547 0.467843 0.163102 O\n0.470935 0.163687 0.295588 O\n0.134165 0.835610 0.297228 O\n0.703171 0.866957 0.165369 O\n0.529063 0.836311 0.704411 O\n0.162307 0.295084 0.469123 O\n0.705453 0.532154 0.836895 O\n0.865834 0.164389 0.702773 O\n0.296828 0.133042 0.834630 O\n",
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{
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"created_at": "2022-09-04T14:44:23.433945Z",
"structure_string": "Mg12 Cd2 Fe2\n1.0\n4.879950 0.000000 0.000000\n0.000000 6.134774 0.000000\n0.000000 0.000000 10.428130\nMg Cd Fe\n12 2 2\ndirect\n0.000000 0.251023 0.084810 Mg\n0.000000 0.748977 0.084810 Mg\n0.000000 0.500000 0.835693 Mg\n0.500000 0.233609 0.907186 Mg\n0.500000 0.766391 0.907186 Mg\n0.500000 0.500000 0.663690 Mg\n0.000000 0.751023 0.584810 Mg\n0.000000 0.248977 0.584810 Mg\n0.000000 0.000000 0.335693 Mg\n0.500000 0.733609 0.407186 Mg\n0.500000 0.266391 0.407186 Mg\n0.500000 0.000000 0.163690 Mg\n0.500000 0.500000 0.169117 Cd\n0.500000 0.000000 0.669117 Cd\n0.000000 0.500000 0.347509 Fe\n0.000000 0.000000 0.847509 Fe\n",
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