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{
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{
"id": "mp-1195907",
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"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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"formula_full": "Nd16 Ga4 Sb4 S36",
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"energy": -364.20326508,
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"updated_at": "2021-11-28T01:34:23.721000Z",
"spacegroup": 41
},
{
"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",
"nsites": 12,
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"elements": [
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"density": 3.951399904002629,
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"volume": 139.4195593374518,
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"formula_full": "V4 O8",
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"energy": -103.83753686,
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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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"density": 6.513012603450565,
"density_atomic": 0.06259664495194253,
"volume": 175.72826799974752,
"volume_molar": 9.620548776413484,
"formula_full": "Sr2 Li1 Yb1 U1 O6",
"formula_reduced": "Sr2LiYbUO6",
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"energy": -82.23172077,
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"spacegroup": 160
},
{
"id": "mp-1102133",
"created_at": "2022-09-04T14:39:05.199125Z",
"structure_string": "Tm8 Pt4\n1.0\n4.723161 0.000000 0.000000\n0.000000 7.068775 0.000000\n0.000000 0.000000 8.659220\nTm Pt\n8 4\ndirect\n0.250000 0.855337 0.922695 Tm\n0.250000 0.355337 0.577305 Tm\n0.750000 0.144663 0.077305 Tm\n0.750000 0.644663 0.422695 Tm\n0.250000 0.987624 0.330792 Tm\n0.250000 0.487624 0.169208 Tm\n0.750000 0.012376 0.669208 Tm\n0.750000 0.512376 0.830792 Tm\n0.250000 0.258718 0.904643 Pt\n0.250000 0.758718 0.595357 Pt\n0.750000 0.741282 0.095357 Pt\n0.750000 0.241282 0.404643 Pt\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
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"density": 12.24452227717114,
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"volume": 289.1050525340612,
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"formula_full": "Tm8 Pt4",
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"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:34:24.006000Z",
"spacegroup": 62
},
{
"id": "mp-12645",
"created_at": "2022-09-04T14:39:05.213575Z",
"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",
"nsites": 16,
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"elements": [
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"Ho",
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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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"spacegroup": 14
},
{
"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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"elements": [
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],
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"density": 4.7021910628342845,
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"volume": 164.83108117652668,
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"formula_full": "Pd2 Se2 O6",
"formula_reduced": "PdSeO3",
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"spacegroup": 11
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{
"id": "mp-1182172",
"created_at": "2022-09-04T14:39:05.224369Z",
"structure_string": "C3 N4\n1.0\n-1.148931 2.954605 4.659029\n1.148931 -2.954605 4.659029\n1.148931 2.954605 -4.659029\nC N\n3 4\ndirect\n0.721534 0.000000 0.721534 C\n0.233271 0.130928 0.102343 C\n0.971416 0.869072 0.102343 C\n0.968907 0.000000 0.968907 N\n0.978207 0.310570 0.667637 N\n0.357067 0.689430 0.667637 N\n0.609239 0.500000 0.109239 N\n",
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{
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"created_at": "2022-09-04T14:39:05.246838Z",
"structure_string": "Ga2 C12 N18\n1.0\n7.445499 0.808356 0.000000\n10.896168 7.455293 0.000000\n0.000000 0.000000 11.562959\nGa C N\n2 12 18\ndirect\n0.000000 0.280898 0.250000 Ga\n0.000000 0.719102 0.750000 Ga\n0.679552 0.783691 0.250000 C\n0.679552 0.536756 0.750000 C\n0.320448 0.216309 0.750000 C\n0.320448 0.463244 0.250000 C\n0.679438 0.304472 0.907186 C\n0.679438 0.016090 0.092814 C\n0.679438 0.304472 0.592814 C\n0.679438 0.016090 0.407186 C\n0.320562 0.695528 0.092814 C\n0.320562 0.983910 0.907186 C\n0.320562 0.695528 0.407186 C\n0.320562 0.983910 0.592814 C\n0.000000 0.576889 0.250000 N\n0.000000 0.423111 0.750000 N\n0.377122 0.972132 0.250000 N\n0.377122 0.650746 0.750000 N\n0.622878 0.027868 0.750000 N\n0.622878 0.349254 0.250000 N\n0.000000 0.125663 0.955687 N\n0.000000 0.874337 0.044313 N\n0.000000 0.125663 0.544313 N\n0.000000 0.874337 0.455687 N\n0.376481 0.470857 0.868618 N\n0.376481 0.152663 0.131382 N\n0.376481 0.470857 0.631382 N\n0.376481 0.152663 0.368618 N\n0.623519 0.529143 0.131382 N\n0.623519 0.847337 0.868618 N\n0.623519 0.529143 0.368618 N\n0.623519 0.847337 0.631382 N\n",
"nsites": 32,
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],
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"volume": 539.994738751616,
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"formula_full": "Ga2 C12 N18",
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"energy": -261.65307974,
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"spacegroup": 63
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{
"id": "mp-562127",
"created_at": "2022-09-04T14:39:05.227241Z",
"structure_string": "Sr4 Co8 As8 H16 O40\n1.0\n13.109288 0.000000 0.000000\n0.000000 7.590701 0.000000\n0.000000 3.834848 8.399987\nSr Co As H O\n4 8 8 16 40\ndirect\n0.129859 0.994783 0.256302 Sr\n0.870141 0.005217 0.743698 Sr\n0.370141 0.994783 0.756302 Sr\n0.629859 0.005217 0.243698 Sr\n0.251104 0.507498 0.996252 Co\n0.748896 0.492502 0.003748 Co\n0.500000 0.500000 0.000000 Co\n0.248896 0.507498 0.496252 Co\n0.751104 0.492502 0.503748 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.132662 0.218803 0.830328 As\n0.632662 0.781197 0.669672 As\n0.881524 0.221220 0.318425 As\n0.367338 0.218803 0.330328 As\n0.118476 0.778780 0.681575 As\n0.867338 0.781197 0.169672 As\n0.618476 0.221220 0.818425 As\n0.381524 0.778780 0.181575 As\n0.415086 0.107208 0.102816 H\n0.874894 0.442180 0.790593 H\n0.915086 0.892792 0.397184 H\n0.872554 0.678424 0.606703 H\n0.872266 0.241897 0.961794 H\n0.584914 0.892792 0.897184 H\n0.127734 0.758103 0.038206 H\n0.125106 0.557820 0.209407 H\n0.372554 0.321576 0.893297 H\n0.627734 0.241897 0.461794 H\n0.627446 0.678424 0.106703 H\n0.372266 0.758103 0.538206 H\n0.084914 0.107208 0.602816 H\n0.374894 0.557820 0.709407 H\n0.625106 0.442180 0.290593 H\n0.127446 0.321576 0.393297 H\n0.861537 0.003642 0.014378 O\n0.138463 0.996358 0.985622 O\n0.272428 0.756774 0.288090 O\n0.376568 0.452398 0.888010 O\n0.623432 0.547602 0.111990 O\n0.258218 0.267188 0.213857 O\n0.887989 0.970995 0.455185 O\n0.638463 0.003642 0.514378 O\n0.968376 0.770047 0.296350 O\n0.992772 0.256443 0.212357 O\n0.122799 0.677142 0.546350 O\n0.376870 0.386461 0.413284 O\n0.377201 0.677142 0.046350 O\n0.622799 0.322858 0.953650 O\n0.124809 0.612265 0.085032 O\n0.241782 0.267188 0.713857 O\n0.492772 0.743557 0.287643 O\n0.876568 0.547602 0.611990 O\n0.624809 0.387735 0.414968 O\n0.875191 0.387735 0.914968 O\n0.112011 0.029005 0.544815 O\n0.123130 0.386461 0.913284 O\n0.758218 0.732812 0.286143 O\n0.612011 0.970995 0.955185 O\n0.877201 0.322858 0.453650 O\n0.387989 0.029005 0.044815 O\n0.375191 0.612265 0.585032 O\n0.007228 0.743557 0.787643 O\n0.772428 0.243226 0.211910 O\n0.876870 0.613539 0.086716 O\n0.727572 0.243226 0.711910 O\n0.227572 0.756774 0.788090 O\n0.361537 0.996358 0.485622 O\n0.741782 0.732812 0.786143 O\n0.623130 0.613539 0.586716 O\n0.031624 0.229953 0.703650 O\n0.507228 0.256443 0.712357 O\n0.123432 0.452398 0.388010 O\n0.531624 0.770047 0.796350 O\n0.468376 0.229953 0.203650 O\n",
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"elements": [
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"volume": 835.8716648465472,
"volume_molar": 6.623337925001909,
"formula_full": "Sr4 Co8 As8 H16 O40",
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