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{
"id": "mp-1099875",
"created_at": "2022-09-04T14:39:05.178145Z",
"structure_string": "Na4 Mo4 O10\n1.0\n-2.834443 2.895967 7.414822\n2.834443 -2.895967 7.414822\n2.834443 2.895967 -7.414822\nNa Mo O\n4 4 10\ndirect\n0.926389 0.394423 0.528281 Na\n0.073611 0.601891 0.468034 Na\n0.366142 0.894423 0.468034 Na\n0.633858 0.101891 0.528281 Na\n0.000000 0.021269 0.021269 Mo\n0.500000 0.521269 0.021269 Mo\n0.688977 0.684439 0.873416 Mo\n0.311023 0.184439 0.995462 Mo\n0.272655 0.289581 0.521613 O\n0.727345 0.248957 0.016926 O\n0.267968 0.789581 0.016926 O\n0.732032 0.748957 0.521613 O\n0.940375 0.900704 0.123531 O\n0.059625 0.183156 0.960329 O\n0.277173 0.400704 0.960329 O\n0.722827 0.683156 0.123531 O\n0.625593 0.339580 0.465173 O\n0.374407 0.839580 0.713987 O\n",
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{
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"formula_full": "La6 Zn1 Sb15",
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{
"id": "mp-568156",
"created_at": "2022-09-04T14:39:05.185810Z",
"structure_string": "Y16 Cd4 Ru4\n1.0\n0.000000 6.834333 6.834333\n6.834333 0.000000 6.834333\n6.834333 6.834333 0.000000\nY Cd Ru\n16 4 4\ndirect\n0.438953 0.438953 0.061047 Y\n0.061047 0.061047 0.438953 Y\n0.438953 0.061047 0.061047 Y\n0.847114 0.847114 0.847114 Y\n0.689452 0.310548 0.310548 Y\n0.061047 0.438953 0.438953 Y\n0.310548 0.689452 0.689452 Y\n0.310548 0.310548 0.689452 Y\n0.847114 0.847114 0.458658 Y\n0.689452 0.689452 0.310548 Y\n0.458658 0.847114 0.847114 Y\n0.061047 0.438953 0.061047 Y\n0.847114 0.458658 0.847114 Y\n0.438953 0.061047 0.438953 Y\n0.310548 0.689452 0.310548 Y\n0.689452 0.310548 0.689452 Y\n0.079988 0.760036 0.079988 Cd\n0.079988 0.079988 0.760036 Cd\n0.760036 0.079988 0.079988 Cd\n0.079988 0.079988 0.079988 Cd\n0.639681 0.080956 0.639681 Ru\n0.639681 0.639681 0.639681 Ru\n0.639681 0.639681 0.080956 Ru\n0.080956 0.639681 0.639681 Ru\n",
"nsites": 24,
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"elements": [
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],
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"density": 5.920830509566692,
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"formula_full": "Y16 Cd4 Ru4",
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},
{
"id": "mp-1195907",
"created_at": "2022-09-04T14:39:05.186546Z",
"structure_string": "Nd16 Ga4 Sb4 S36\n1.0\n7.144419 -7.254027 0.000000\n7.144419 7.254027 0.000000\n0.000000 0.000000 13.856138\nNd Ga Sb S\n16 4 4 36\ndirect\n0.090943 0.126886 0.185022 Nd\n0.873114 0.909057 0.814978 Nd\n0.590943 0.626886 0.314978 Nd\n0.373114 0.409057 0.685022 Nd\n0.322584 0.333705 0.398836 Nd\n0.666295 0.677416 0.601164 Nd\n0.822584 0.833705 0.101164 Nd\n0.166295 0.177416 0.898836 Nd\n0.044093 0.624448 0.320293 Nd\n0.375552 0.955907 0.679707 Nd\n0.544093 0.124448 0.179707 Nd\n0.875552 0.455907 0.820293 Nd\n0.324930 0.450640 0.104046 Nd\n0.549360 0.675070 0.895954 Nd\n0.824930 0.950640 0.395954 Nd\n0.049360 0.175070 0.604046 Nd\n0.825105 0.383298 0.092937 Ga\n0.616702 0.174895 0.907063 Ga\n0.325105 0.883298 0.407063 Ga\n0.116702 0.674895 0.592937 Ga\n0.830942 0.324265 0.387080 Sb\n0.675735 0.169058 0.612920 Sb\n0.330942 0.824265 0.112920 Sb\n0.175735 0.669058 0.887080 Sb\n0.012847 0.165362 0.399811 S\n0.834638 0.987153 0.600189 S\n0.512847 0.665362 0.100189 S\n0.334638 0.487153 0.899811 S\n0.147338 0.667751 0.079298 S\n0.332249 0.852662 0.920702 S\n0.647338 0.167751 0.420702 S\n0.832249 0.352662 0.579298 S\n0.818324 0.207623 0.200213 S\n0.792377 0.181676 0.799787 S\n0.318324 0.707623 0.299787 S\n0.292377 0.681676 0.700213 S\n0.821638 0.570086 0.189932 S\n0.429914 0.178362 0.810068 S\n0.321638 0.070086 0.310068 S\n0.929914 0.678362 0.689932 S\n0.132625 0.867375 0.500000 S\n0.632625 0.367375 0.000000 S\n0.121705 0.490539 0.496670 S\n0.509461 0.878295 0.503330 S\n0.621705 0.990539 0.003330 S\n0.009461 0.378295 0.996670 S\n0.815425 0.680004 0.431706 S\n0.319996 0.184575 0.568294 S\n0.315425 0.180004 0.068294 S\n0.819996 0.684575 0.931706 S\n0.003743 0.880784 0.250156 S\n0.119216 0.996257 0.749844 S\n0.503743 0.380784 0.249844 S\n0.619216 0.496257 0.750156 S\n0.499602 0.500398 0.500000 S\n0.999602 0.000398 0.000000 S\n0.141629 0.389262 0.247657 S\n0.610738 0.858371 0.752343 S\n0.641629 0.889262 0.252343 S\n0.110738 0.358371 0.747657 S\n",
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"density": 4.888555916683421,
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"volume": 1436.2111042341714,
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"formula_full": "Nd16 Ga4 Sb4 S36",
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"energy": -364.20326508,
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{
"id": "mp-561748",
"created_at": "2022-09-04T14:39:05.188267Z",
"structure_string": "Cs2 V2 Mo4 O16\n1.0\n5.818183 -0.001316 -0.001210\n-2.909697 -5.046680 8.344929\n0.002269 -10.064500 0.018459\nCs V Mo O\n2 2 4 16\ndirect\n0.500412 0.000870 0.499133 Cs\n0.999606 0.999132 0.000866 Cs\n0.750040 0.500016 0.249991 V\n0.249970 0.499978 0.750009 V\n0.144972 0.290291 0.187849 Mo\n0.355011 0.709715 0.312161 Mo\n0.645436 0.290809 0.687919 Mo\n0.854543 0.709179 0.812075 Mo\n0.959679 0.919636 0.706301 O\n0.460205 0.920278 0.206161 O\n0.039802 0.079726 0.293841 O\n0.540328 0.080355 0.793699 O\n0.921387 0.355814 0.240488 O\n0.421519 0.356192 0.740242 O\n0.821490 0.642784 0.017117 O\n0.321756 0.643275 0.517000 O\n0.433945 0.355794 0.240386 O\n0.934800 0.356255 0.740171 O\n0.178235 0.356715 0.983009 O\n0.678526 0.357236 0.482876 O\n0.078479 0.643798 0.759755 O\n0.578618 0.644215 0.259505 O\n0.565187 0.643719 0.759833 O\n0.066054 0.644219 0.259613 O\n",
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{
"id": "mp-1047618",
"created_at": "2022-09-04T14:39:05.191089Z",
"structure_string": "V4 O8\n1.0\n1.488171 -4.727870 0.000000\n1.488171 4.727870 0.000000\n0.000000 0.000000 9.907757\nV O\n4 8\ndirect\n0.135457 0.864543 0.075761 V\n0.864543 0.135457 0.924239 V\n0.135457 0.864543 0.424239 V\n0.864543 0.135457 0.575761 V\n0.764067 0.235933 0.398749 O\n0.235933 0.764067 0.601251 O\n0.235933 0.764067 0.898749 O\n0.764067 0.235933 0.101251 O\n0.075771 0.924229 0.250000 O\n0.924229 0.075771 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:39:05.194008Z",
"structure_string": "Sr2 Li1 Yb1 U1 O6\n1.0\n-4.263842 -4.263842 0.000000\n-4.263842 0.000000 -4.263842\n0.379384 -4.643226 -4.643226\nSr Li Yb U O\n2 1 1 1 6\ndirect\n0.693618 0.693618 0.919146 Sr\n0.251983 0.251983 0.244052 Sr\n0.866038 0.866038 0.401885 Li\n0.498932 0.498932 0.503206 Yb\n0.016538 0.016538 0.950385 U\n0.765687 0.765687 0.217601 O\n0.249968 0.249968 0.744925 O\n0.755140 0.249968 0.744925 O\n0.251025 0.765687 0.217601 O\n0.249968 0.755140 0.744925 O\n0.765687 0.251025 0.217601 O\n",
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{
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{
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"structure_string": "Rb8 Sn2 O8\n1.0\n6.910742 0.000000 0.000000\n2.755021 6.344170 0.000000\n1.852337 2.717859 9.743654\nRb Sn O\n8 2 8\ndirect\n0.745559 0.595075 0.163807 Rb\n0.254441 0.404925 0.836193 Rb\n0.758005 0.236404 0.973438 Rb\n0.241995 0.763596 0.026562 Rb\n0.273065 0.511156 0.439718 Rb\n0.726935 0.488844 0.560282 Rb\n0.778973 0.039301 0.382159 Rb\n0.221027 0.960699 0.617841 Rb\n0.726135 0.844649 0.752783 Sn\n0.273865 0.155351 0.247217 Sn\n0.870202 0.840382 0.905992 O\n0.129798 0.159618 0.094008 O\n0.039441 0.297451 0.373915 O\n0.960559 0.702549 0.626085 O\n0.456964 0.336044 0.189508 O\n0.543036 0.663956 0.810492 O\n0.450780 0.852174 0.350363 O\n0.549220 0.147826 0.649637 O\n",
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{
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"structure_string": "Li4 Ho4 O8\n1.0\n6.157860 0.000000 0.000000\n0.000000 6.207074 0.000000\n0.000000 3.098421 5.466971\nLi Ho O\n4 4 8\ndirect\n0.345404 0.709124 0.063366 Li\n0.845404 0.290876 0.436634 Li\n0.654596 0.290876 0.936634 Li\n0.154596 0.709124 0.563366 Li\n0.869732 0.766682 0.978472 Ho\n0.630268 0.766682 0.478472 Ho\n0.130268 0.233318 0.021528 Ho\n0.369732 0.233318 0.521528 Ho\n0.609226 0.547285 0.264672 O\n0.829441 0.009144 0.156012 O\n0.109226 0.452715 0.235328 O\n0.390774 0.452715 0.735328 O\n0.170559 0.990856 0.843988 O\n0.329441 0.990856 0.343988 O\n0.670559 0.009144 0.656012 O\n0.890774 0.547285 0.764672 O\n",
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],
"chemical_system": "Ho-Li-O",
"density": 6.480360456298269,
"density_atomic": 0.0765696176700194,
"volume": 208.96016575337757,
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"formula_full": "Li4 Ho4 O8",
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},
{
"id": "mp-545482",
"created_at": "2022-09-04T14:39:05.215074Z",
"structure_string": "Pd2 Se2 O6\n1.0\n6.565476 0.000000 0.000000\n0.000000 4.030541 0.000000\n0.000000 0.644800 6.228874\nPd Se O\n2 2 6\ndirect\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.500000 Pd\n0.750000 0.053974 0.177984 Se\n0.250000 0.946026 0.822016 Se\n0.040954 0.200955 0.781585 O\n0.750000 0.219813 0.442620 O\n0.959046 0.799045 0.218415 O\n0.540954 0.799045 0.218415 O\n0.250000 0.780187 0.557380 O\n0.459046 0.200955 0.781585 O\n",
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"volume": 164.83108117652668,
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"formula_full": "Pd2 Se2 O6",
"formula_reduced": "PdSeO3",
"formula_anonymous": "ABC3",
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}