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{
"id": "mp-1208626",
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"structure_string": "Sr4 Rh4 O12\n1.0\n5.579778 0.000000 0.000000\n0.000000 5.668644 0.000000\n0.000000 0.000000 7.967728\nSr Rh O\n4 4 12\ndirect\n0.008310 0.455342 0.250000 Sr\n0.991690 0.544658 0.750000 Sr\n0.508310 0.044658 0.750000 Sr\n0.491690 0.955342 0.250000 Sr\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n0.296629 0.204843 0.037604 O\n0.703371 0.795157 0.962396 O\n0.796629 0.295157 0.962396 O\n0.703371 0.795157 0.537604 O\n0.203371 0.704843 0.037604 O\n0.296629 0.204843 0.462396 O\n0.203371 0.704843 0.462396 O\n0.796629 0.295157 0.537604 O\n0.573145 0.513196 0.250000 O\n0.426855 0.486804 0.750000 O\n0.073145 0.986804 0.750000 O\n0.926855 0.013196 0.250000 O\n",
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{
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"structure_string": "Li4 Mn5 Fe3 O16\n1.0\n2.943303 5.117381 0.000000\n-2.943303 5.117381 0.000000\n0.000000 0.211963 9.496124\nLi Mn Fe O\n4 5 3 16\ndirect\n0.669824 0.669824 0.897366 Li\n0.997878 0.997878 0.996042 Li\n0.999765 0.999765 0.492198 Li\n0.337205 0.337205 0.395906 Li\n0.665704 0.665704 0.484541 Mn\n0.827228 0.827228 0.213393 Mn\n0.330588 0.330588 0.985349 Mn\n0.662249 0.171221 0.713373 Mn\n0.171221 0.662249 0.713373 Mn\n0.825817 0.338006 0.212434 Fe\n0.338006 0.825817 0.212434 Fe\n0.169697 0.169697 0.712372 Fe\n0.834289 0.329744 0.599792 O\n0.518680 0.518680 0.344274 O\n0.673262 0.673262 0.103939 O\n0.990736 0.990736 0.305838 O\n0.994779 0.994779 0.807609 O\n0.329744 0.834289 0.599792 O\n0.959127 0.527454 0.342969 O\n0.527454 0.959127 0.342969 O\n0.165663 0.165663 0.094462 O\n0.836756 0.836756 0.604638 O\n0.485763 0.044002 0.842374 O\n0.044002 0.485763 0.842374 O\n0.340892 0.340892 0.607684 O\n0.663889 0.160592 0.099573 O\n0.480914 0.480914 0.841271 O\n0.160592 0.663889 0.099573 O\n",
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"density": 4.214193098781589,
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"volume": 286.0612934933281,
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"formula_full": "Li4 Mn5 Fe3 O16",
"formula_reduced": "Li4Mn5Fe3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -212.03347166,
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},
{
"id": "mp-754978",
"created_at": "2022-09-04T14:42:59.267376Z",
"structure_string": "Cd2 Cu4 O6\n1.0\n3.680222 0.000000 0.000000\n0.000000 4.001793 0.000000\n0.000000 0.000000 9.888525\nCd Cu O\n2 4 6\ndirect\n0.303623 0.000000 0.000000 Cd\n0.696377 0.500000 0.500000 Cd\n0.167882 0.000000 0.334903 Cu\n0.167882 0.000000 0.665097 Cu\n0.832118 0.500000 0.834903 Cu\n0.832118 0.500000 0.165097 Cu\n0.439405 0.000000 0.500000 O\n0.876334 0.000000 0.826570 O\n0.876334 0.000000 0.173430 O\n0.560595 0.500000 0.000000 O\n0.123666 0.500000 0.326570 O\n0.123666 0.500000 0.673430 O\n",
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"elements": [
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"density": 6.55629673971795,
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"formula_full": "Cd2 Cu4 O6",
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{
"id": "mp-1093623",
"created_at": "2022-09-04T14:42:59.274818Z",
"structure_string": "Li1 Hg2 Pt1\n1.0\n-5.228181 5.341654 7.547789\n5.228181 -5.341654 7.547789\n5.228181 5.341654 -7.547789\nLi Hg Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.751962 0.000000 0.751962 Hg\n0.248038 0.000000 0.248038 Hg\n0.500000 0.000000 0.500000 Pt\n",
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"density": 1.1879766920574626,
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"volume": 843.1524577588289,
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"formula_full": "Li1 Hg2 Pt1",
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},
{
"id": "mp-975657",
"created_at": "2022-09-04T14:43:16.407802Z",
"structure_string": "Pr2 H2\n1.0\n1.955849 -3.387630 0.000000\n1.955849 3.387630 0.000000\n0.000000 0.000000 6.110791\nPr H\n2 2\ndirect\n0.666667 0.333333 0.884784 Pr\n0.333333 0.666667 0.384784 Pr\n0.666667 0.333333 0.490215 H\n0.333333 0.666667 0.990215 H\n",
"nsites": 4,
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"elements": [
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"density": 5.820368500487359,
"density_atomic": 0.049397079485231914,
"volume": 80.97644722489854,
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"formula_full": "Pr2 H2",
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"updated_at": "2021-11-28T01:36:00.761000Z",
"spacegroup": 186
},
{
"id": "mp-580327",
"created_at": "2022-09-04T14:42:59.277062Z",
"structure_string": "Gd6 Al4 Ni12\n1.0\n-4.482662 4.482662 4.482662\n4.482662 -4.482662 4.482662\n4.482662 4.482662 -4.482662\nGd Al Ni\n6 4 12\ndirect\n0.292420 0.292420 0.000000 Gd\n0.000000 0.292420 0.292420 Gd\n0.000000 0.707580 0.707580 Gd\n0.707580 0.000000 0.707580 Gd\n0.707580 0.707580 0.000000 Gd\n0.292420 0.000000 0.292420 Gd\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.333570 0.666430 0.000000 Ni\n0.000000 0.666430 0.333570 Ni\n0.333570 0.000000 0.666430 Ni\n0.666430 0.000000 0.333570 Ni\n0.666430 0.332861 0.666430 Ni\n0.666430 0.333570 0.000000 Ni\n0.333570 0.667139 0.333570 Ni\n0.000000 0.333570 0.666430 Ni\n0.333570 0.333570 0.667139 Ni\n0.667139 0.333570 0.333570 Ni\n0.666430 0.666430 0.332861 Ni\n0.332861 0.666430 0.666430 Ni\n",
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"elements": [
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{
"id": "mp-605060",
"created_at": "2022-09-04T14:42:59.300271Z",
"structure_string": "Ce2 Fe2 As2 O2\n1.0\n3.992256 0.000000 0.000000\n0.000000 3.992256 0.000000\n0.000000 0.000000 9.041971\nCe Fe As O\n2 2 2 2\ndirect\n0.500000 0.500000 0.858066 Ce\n0.000000 0.000000 0.132170 Ce\n0.000000 0.500000 0.502311 Fe\n0.500000 0.000000 0.502311 Fe\n0.500000 0.500000 0.315441 As\n0.000000 0.000000 0.688775 As\n0.000000 0.500000 0.996551 O\n0.500000 0.000000 0.996551 O\n",
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"formula_full": "Ce2 Fe2 As2 O2",
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{
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"structure_string": "Ge4 Ir4\n1.0\n3.578637 0.000000 0.000000\n0.000000 5.628255 0.000000\n0.000000 0.000000 6.378454\nGe Ir\n4 4\ndirect\n0.750000 0.806696 0.576158 Ge\n0.250000 0.193304 0.423842 Ge\n0.750000 0.306696 0.923842 Ge\n0.250000 0.693304 0.076158 Ge\n0.750000 0.997066 0.208742 Ir\n0.250000 0.002934 0.791258 Ir\n0.750000 0.497066 0.291258 Ir\n0.250000 0.502934 0.708742 Ir\n",
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{
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"created_at": "2022-09-04T14:42:59.305007Z",
"structure_string": "Sr3 Cu2 O4 F4\n1.0\n-1.905206 1.905206 11.690095\n1.905206 -1.905206 11.690095\n1.905206 1.905206 -11.690095\nSr Cu O F\n3 2 4 4\ndirect\n0.250000 0.750000 0.500000 Sr\n0.422462 0.922462 0.500000 Sr\n0.077538 0.577538 0.500000 Sr\n0.660061 0.160061 0.500000 Cu\n0.839939 0.339939 0.500000 Cu\n0.658317 0.658317 0.000000 O\n0.341683 0.341683 0.000000 O\n0.835618 0.835618 0.000000 O\n0.164382 0.164382 0.000000 O\n0.750000 0.250000 0.500000 F\n0.571467 0.071467 0.500000 F\n0.928533 0.428533 0.500000 F\n0.000000 0.000000 0.000000 F\n",
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{
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"structure_string": "Y3 Pd3 Pb3\n1.0\n3.939750 -6.823847 0.000000\n3.939750 6.823847 0.000000\n0.000000 0.000000 3.875581\nY Pd Pb\n3 3 3\ndirect\n0.398335 0.000000 0.500000 Y\n0.000000 0.398335 0.500000 Y\n0.601665 0.601665 0.500000 Y\n0.000000 0.000000 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n0.733255 0.000000 0.000000 Pb\n0.000000 0.733255 0.000000 Pb\n0.266745 0.266745 0.000000 Pb\n",
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"formula_full": "Y3 Pd3 Pb3",
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"formula_anonymous": "ABC",
"energy": -52.68458745,
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{
"id": "mp-1236237",
"created_at": "2022-09-04T14:42:59.338371Z",
"structure_string": "Li1 In4 Ge4 O14\n1.0\n-5.027604 -5.027166 -0.005387\n-5.027604 -0.005387 -5.027166\n0.000000 -5.032554 -5.032554\nLi In Ge O\n1 4 4 14\ndirect\n0.123278 0.123278 0.126722 Li\n0.500193 0.500193 0.000043 In\n0.500419 0.999992 0.499795 In\n0.999992 0.500419 0.499795 In\n0.500193 0.500193 0.499571 In\n0.993402 0.993402 0.519856 Ge\n0.993937 0.518221 0.993921 Ge\n0.518221 0.993937 0.993921 Ge\n0.993402 0.993402 0.993340 Ge\n0.375023 0.375023 0.374977 O\n0.624811 0.624811 0.625189 O\n0.324611 0.924870 0.925407 O\n0.924870 0.324611 0.325112 O\n0.924870 0.324611 0.925407 O\n0.324611 0.924870 0.325112 O\n0.924627 0.924627 0.325373 O\n0.324435 0.324435 0.925565 O\n0.673215 0.076484 0.076355 O\n0.076484 0.673215 0.673946 O\n0.076484 0.673215 0.076355 O\n0.673215 0.076484 0.673946 O\n0.076462 0.076462 0.673538 O\n0.673613 0.673613 0.076387 O\n",
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{
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"created_at": "2022-09-04T14:42:59.312212Z",
"structure_string": "Ta1 Ni6 Mo1\n1.0\n4.258230 0.000000 0.000000\n0.000000 4.516736 0.000000\n0.000000 0.000000 5.092794\nTa Ni Mo\n1 6 1\ndirect\n0.000000 0.345550 0.000000 Ta\n0.000000 0.335011 0.500000 Ni\n0.500000 0.676438 0.000000 Ni\n0.500000 0.156836 0.746058 Ni\n0.500000 0.156836 0.253942 Ni\n0.000000 0.839019 0.745124 Ni\n0.000000 0.839019 0.254876 Ni\n0.500000 0.651291 0.500000 Mo\n",
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"energy_uncorrected": -59.22329256,
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"updated_at": "2021-11-28T01:36:12.555000Z",
"spacegroup": 25
}
]
}