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{
"id": "mp-510643",
"created_at": "2022-09-04T14:45:13.887652Z",
"structure_string": "La2 Mg4 Cu18\n1.0\n2.537596 -4.395245 0.000000\n2.537596 4.395245 0.000000\n0.000000 0.000000 16.206316\nLa Mg Cu\n2 4 18\ndirect\n0.333333 0.666667 0.750000 La\n0.666667 0.333333 0.250000 La\n0.333333 0.666667 0.530675 Mg\n0.666667 0.333333 0.030675 Mg\n0.666667 0.333333 0.469325 Mg\n0.333333 0.666667 0.969325 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.250000 Cu\n0.000000 0.000000 0.750000 Cu\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.168023 0.336047 0.121866 Cu\n0.831977 0.168023 0.621866 Cu\n0.336047 0.168023 0.621866 Cu\n0.663953 0.831977 0.121866 Cu\n0.168023 0.831977 0.121866 Cu\n0.831977 0.663953 0.878134 Cu\n0.831977 0.168023 0.878134 Cu\n0.831977 0.663953 0.621866 Cu\n0.336047 0.168023 0.878134 Cu\n0.663953 0.831977 0.378134 Cu\n0.168023 0.336047 0.378134 Cu\n0.168023 0.831977 0.378134 Cu\n",
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{
"id": "mp-21499",
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"structure_string": "Yb3 In3 Pd3\n1.0\n3.811784 -6.602203 0.000000\n3.811784 6.602203 0.000000\n0.000000 0.000000 4.019557\nYb In Pd\n3 3 3\ndirect\n0.000000 0.592186 0.500000 Yb\n0.592186 0.000000 0.500000 Yb\n0.407814 0.407814 0.500000 Yb\n0.000000 0.258341 0.000000 In\n0.258341 0.000000 0.000000 In\n0.741659 0.741659 0.000000 In\n0.000000 0.000000 0.500000 Pd\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n",
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"formula_full": "Yb3 In3 Pd3",
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"spacegroup": 189
},
{
"id": "mp-776060",
"created_at": "2022-09-04T14:45:13.890055Z",
"structure_string": "Mn1 Cr2 Fe3 P6 O24\n1.0\n7.232872 -4.318352 0.000000\n7.232872 4.318352 0.000000\n4.654620 0.000000 7.021191\nMn Cr Fe P O\n1 2 3 6 24\ndirect\n0.145109 0.145109 0.145109 Mn\n0.999512 0.999512 0.999512 Cr\n0.500484 0.500484 0.500484 Cr\n0.853680 0.853680 0.853680 Fe\n0.646861 0.646861 0.646861 Fe\n0.353439 0.353439 0.353439 Fe\n0.049636 0.750124 0.451770 P\n0.750124 0.451770 0.049636 P\n0.451770 0.049636 0.750124 P\n0.548071 0.950735 0.250529 P\n0.250529 0.548071 0.950735 P\n0.950735 0.250529 0.548071 P\n0.495550 0.895148 0.675905 O\n0.895148 0.675905 0.495550 O\n0.751352 0.937655 0.095494 O\n0.675905 0.495550 0.895148 O\n0.395407 0.988811 0.177764 O\n0.564865 0.747046 0.405441 O\n0.095494 0.751352 0.937655 O\n0.405441 0.564865 0.747046 O\n0.005607 0.824947 0.605577 O\n0.747046 0.405441 0.564865 O\n0.061517 0.904536 0.248734 O\n0.824947 0.605577 0.005607 O\n0.177764 0.395407 0.988811 O\n0.937655 0.095494 0.751352 O\n0.252688 0.595671 0.436986 O\n0.988811 0.177764 0.395407 O\n0.595671 0.436986 0.252688 O\n0.904536 0.248734 0.061517 O\n0.436986 0.252688 0.595671 O\n0.605577 0.005607 0.824947 O\n0.325196 0.502881 0.105273 O\n0.248734 0.061517 0.904536 O\n0.105273 0.325196 0.502881 O\n0.502881 0.105273 0.325196 O\n",
"nsites": 36,
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"elements": [
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],
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"density_atomic": 0.082079159066333,
"volume": 438.60098482376367,
"volume_molar": 7.336991300231468,
"formula_full": "Mn1 Cr2 Fe3 P6 O24",
"formula_reduced": "MnCr2Fe3(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -290.8264713,
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"spacegroup": 146
},
{
"id": "mp-1195156",
"created_at": "2022-09-04T14:45:13.894482Z",
"structure_string": "Rb4 Nb6 H22 C10 Cl12 O16\n1.0\n9.714865 0.000000 0.000000\n1.606597 10.255461 0.000000\n3.769988 4.062799 11.146400\nRb Nb H C Cl O\n4 6 22 10 12 16\ndirect\n0.695375 0.866725 0.799958 Rb\n0.304625 0.133275 0.200042 Rb\n0.262719 0.997096 0.907013 Rb\n0.737281 0.002904 0.092987 Rb\n0.027612 0.627975 0.585410 Nb\n0.972388 0.372025 0.414590 Nb\n0.154912 0.356687 0.569623 Nb\n0.845088 0.643313 0.430377 Nb\n0.837509 0.400202 0.651126 Nb\n0.162491 0.599798 0.348874 Nb\n0.999406 0.870045 0.864988 H\n0.000594 0.129955 0.135012 H\n0.422474 0.602599 0.796848 H\n0.577526 0.397401 0.203152 H\n0.414491 0.493926 0.947730 H\n0.585509 0.506074 0.052270 H\n0.258528 0.598619 0.911904 H\n0.741472 0.401381 0.088096 H\n0.259796 0.807708 0.623813 H\n0.740204 0.192292 0.376187 H\n0.438944 0.128298 0.521448 H\n0.561056 0.871702 0.478552 H\n0.501326 0.278525 0.759934 H\n0.498674 0.721475 0.240066 H\n0.928619 0.647868 0.936994 H\n0.071381 0.352132 0.063006 H\n0.005003 0.670019 0.042530 H\n0.994997 0.329981 0.957470 H\n0.813978 0.678811 0.068610 H\n0.186022 0.321189 0.931390 H\n0.394553 0.698827 0.991083 H\n0.605447 0.301173 0.008917 H\n0.377195 0.594495 0.891161 C\n0.622805 0.405505 0.108839 C\n0.154210 0.817022 0.688211 C\n0.845790 0.182978 0.311789 C\n0.416341 0.121018 0.616546 C\n0.583659 0.878982 0.383454 C\n0.544624 0.245238 0.839740 C\n0.455376 0.754762 0.160260 C\n0.916270 0.705004 0.998736 C\n0.083730 0.294996 0.001264 C\n0.840106 0.533669 0.780480 Cl\n0.159894 0.466331 0.219520 Cl\n0.217041 0.485971 0.680556 Cl\n0.782959 0.514029 0.319444 Cl\n0.989910 0.212081 0.759748 Cl\n0.010090 0.787919 0.240252 Cl\n0.222884 0.769496 0.423295 Cl\n0.777116 0.230504 0.576705 Cl\n0.851451 0.821421 0.518384 Cl\n0.148549 0.178579 0.481616 Cl\n0.372923 0.449998 0.405061 Cl\n0.627077 0.550002 0.594939 Cl\n0.045180 0.765100 0.683287 O\n0.954820 0.234900 0.316713 O\n0.149336 0.877136 0.760070 O\n0.850664 0.122864 0.239930 O\n0.313881 0.203427 0.652818 O\n0.686119 0.796573 0.347182 O\n0.488602 0.035680 0.681572 O\n0.511398 0.964320 0.318428 O\n0.669799 0.288472 0.823389 O\n0.330201 0.711528 0.176611 O\n0.470976 0.170149 0.938597 O\n0.529024 0.829851 0.061403 O\n0.912616 0.852186 0.937108 O\n0.087384 0.147814 0.062892 O\n0.427630 0.708250 0.906114 O\n0.572370 0.291750 0.093886 O\n",
"nsites": 70,
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"elements": [
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"H",
"C",
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],
"chemical_system": "C-Cl-H-Nb-O-Rb",
"density": 2.576393647047338,
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"volume": 1110.5205037657197,
"volume_molar": 9.553872557918965,
"formula_full": "Rb4 Nb6 H22 C10 Cl12 O16",
"formula_reduced": "Rb2Nb3H11C5(Cl3O4)2",
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"spacegroup": 2
},
{
"id": "mp-1111428",
"created_at": "2022-09-04T14:45:13.900646Z",
"structure_string": "Cs2 Na1 Ta1 Cl6\n1.0\n0.000000 5.308540 5.308540\n5.308540 0.000000 5.308540\n5.308540 5.308540 0.000000\nCs Na Ta Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ta\n0.765436 0.234564 0.234564 Cl\n0.234564 0.234564 0.765436 Cl\n0.234564 0.765436 0.765436 Cl\n0.234564 0.765436 0.234564 Cl\n0.765436 0.234564 0.765436 Cl\n0.765436 0.765436 0.234564 Cl\n",
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"elements": [
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"density": 3.787696663352428,
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"volume": 299.19565207055166,
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"formula_full": "Cs2 Na1 Ta1 Cl6",
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"spacegroup": 225
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{
"id": "mp-753440",
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"structure_string": "Li1 Mn3 O2 F6\n1.0\n-5.286458 0.000000 0.000000\n1.034141 5.302329 0.000000\n-0.206939 -2.184802 -5.737369\nLi Mn O F\n1 3 2 6\ndirect\n0.467376 0.970232 0.728829 Li\n0.750995 0.497536 0.628532 Mn\n0.250465 0.499431 0.866662 Mn\n0.763722 0.517739 0.129584 Mn\n0.884244 0.328712 0.829531 O\n0.590388 0.700860 0.894731 O\n0.384578 0.222821 0.595555 F\n0.853520 0.288951 0.332025 F\n0.422000 0.293298 0.044699 F\n0.654094 0.712699 0.447362 F\n0.143218 0.728684 0.705118 F\n0.104690 0.724961 0.178664 F\n",
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"formula_full": "Li1 Mn3 O2 F6",
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{
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{
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"structure_string": "La4 Ta1 Co33\n1.0\n4.207547 4.761115 0.000000\n-4.207547 4.761115 0.000000\n0.000000 2.049354 12.596917\nLa Ta Co\n4 1 33\ndirect\n0.353810 0.353810 0.677720 La\n0.343685 0.343685 0.172008 La\n0.656607 0.656607 0.827841 La\n0.655760 0.655760 0.327116 La\n0.093795 0.093795 0.546870 Ta\n0.717068 0.283413 0.000190 Co\n0.708730 0.289146 0.498888 Co\n0.283774 0.999129 0.858851 Co\n0.286989 0.996673 0.354921 Co\n0.997468 0.710104 0.643763 Co\n0.999926 0.715999 0.141447 Co\n0.710104 0.997468 0.643763 Co\n0.715999 0.999926 0.141447 Co\n0.999129 0.283774 0.858851 Co\n0.996673 0.286989 0.354921 Co\n0.283413 0.717068 0.000190 Co\n0.289146 0.708730 0.498888 Co\n0.998356 0.998356 0.753273 Co\n0.999474 0.999474 0.249216 Co\n0.998431 0.505734 0.498810 Co\n0.999991 0.499974 0.000178 Co\n0.499974 0.999991 0.000178 Co\n0.505734 0.998431 0.498810 Co\n0.658981 0.658981 0.573350 Co\n0.659269 0.659269 0.074696 Co\n0.660583 0.149085 0.830781 Co\n0.657916 0.148145 0.328790 Co\n0.149085 0.660583 0.830781 Co\n0.148145 0.657916 0.328790 Co\n0.340071 0.340071 0.926566 Co\n0.344539 0.344539 0.424939 Co\n0.344298 0.851667 0.672378 Co\n0.340535 0.850529 0.169968 Co\n0.851667 0.344298 0.672378 Co\n0.850529 0.340535 0.169968 Co\n0.093874 0.093874 0.048191 Co\n0.904583 0.904583 0.953179 Co\n0.901886 0.901886 0.447104 Co\n",
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{
"id": "mp-1029312",
"created_at": "2022-09-04T14:45:13.908769Z",
"structure_string": "Rb2 V2 N4\n1.0\n-2.920600 2.920600 4.153666\n2.920600 -2.920600 4.153666\n2.920600 2.920600 -4.153666\nRb V N\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.750000 0.250000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.832066 0.125000 0.207066 N\n0.917934 0.625000 0.792934 N\n0.375000 0.167934 0.292934 N\n0.875000 0.082066 0.707066 N\n",
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{
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"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "Dy-H-O",
"density": 6.579254804313876,
"density_atomic": 0.0810635961525964,
"volume": 197.37589694245924,
"volume_molar": 7.428908962617146,
"formula_full": "Dy4 H4 O8",
"formula_reduced": "DyHO2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:54.469000Z",
"spacegroup": 62
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{
"id": "mp-1179094",
"created_at": "2022-09-04T14:45:13.916667Z",
"structure_string": "Sr2 H4\n1.0\n2.045309 -3.585737 0.000000\n2.045309 3.585737 0.000000\n0.000000 0.000000 5.730837\nSr H\n2 4\ndirect\n0.337995 0.662005 0.750000 Sr\n0.662005 0.337995 0.250000 Sr\n0.668297 0.331703 0.750000 H\n0.331703 0.668297 0.250000 H\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
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"elements": [
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"chemical_system": "H-Sr",
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"formula_full": "Sr2 H4",
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"updated_at": "2021-11-28T01:36:55.635000Z",
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{
"id": "mp-1096144",
"created_at": "2022-09-04T14:45:13.917664Z",
"structure_string": "Zr1 Ta1 Mn2\n1.0\n-4.900328 5.472397 7.830917\n4.900328 -5.472397 7.830917\n4.900328 5.472397 -7.830917\nZr Ta Mn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Ta\n0.000000 0.257335 0.257335 Mn\n0.000000 0.742665 0.742665 Mn\n",
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"elements": [
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"Mn"
],
"chemical_system": "Mn-Ta-Zr",
"density": 0.7552515675089287,
"density_atomic": 0.004761947825893364,
"volume": 839.9924035811083,
"volume_molar": 126.46381229240406,
"formula_full": "Zr1 Ta1 Mn2",
"formula_reduced": "ZrTaMn2",
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"energy": -23.94017498,
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"band_gap": 0.0,
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"total_magnetization": 1.6343563,
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"updated_at": "2021-11-28T01:36:59.380000Z",
"spacegroup": 71
}
]
}