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{
"id": "mp-3406",
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{
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{
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"structure_string": "Na4 Si2 H24 O18\n1.0\n5.949103 0.000000 0.000000\n0.000000 6.355280 0.000000\n0.000000 2.356807 11.204143\nNa Si H O\n4 2 24 18\ndirect\n0.997282 0.568899 0.863627 Na\n0.497282 0.431101 0.136373 Na\n0.968953 0.931156 0.615129 Na\n0.468953 0.068844 0.384871 Na\n0.514383 0.207865 0.873293 Si\n0.014383 0.792135 0.126707 Si\n0.216513 0.955015 0.840088 H\n0.716513 0.044985 0.159912 H\n0.973511 0.057357 0.845244 H\n0.473511 0.942643 0.154756 H\n0.384700 0.161933 0.632005 H\n0.884700 0.838067 0.367995 H\n0.452888 0.929431 0.627596 H\n0.952888 0.070569 0.372404 H\n0.262129 0.469989 0.684774 H\n0.762129 0.530011 0.315226 H\n0.017185 0.462011 0.625205 H\n0.517185 0.537989 0.374795 H\n0.758961 0.349392 0.502957 H\n0.258961 0.650608 0.497043 H\n0.695018 0.315775 0.640939 H\n0.195018 0.684225 0.359061 H\n0.577216 0.600778 0.730291 H\n0.077216 0.399222 0.269709 H\n0.577526 0.808596 0.793258 H\n0.077526 0.191404 0.206742 H\n0.722330 0.793694 0.993128 H\n0.340457 0.823086 0.006744 H\n0.222330 0.206306 0.006872 H\n0.840457 0.176914 0.993256 H\n0.320474 0.311956 0.954502 O\n0.555639 0.054708 0.184524 O\n0.358081 0.050144 0.584844 O\n0.858081 0.949856 0.415156 O\n0.128255 0.561666 0.651959 O\n0.628255 0.438334 0.348041 O\n0.821958 0.301931 0.584142 O\n0.321958 0.698069 0.415858 O\n0.638432 0.749373 0.724749 O\n0.138432 0.250627 0.275251 O\n0.772767 0.263869 0.916049 O\n0.272767 0.736131 0.083951 O\n0.989964 0.662361 0.264156 O\n0.820474 0.688044 0.045498 O\n0.480979 0.947054 0.897022 O\n0.980979 0.052946 0.102978 O\n0.489964 0.337639 0.735844 O\n0.055639 0.945292 0.815476 O\n",
"nsites": 48,
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"elements": [
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"H",
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"chemical_system": "H-Na-O-Si",
"density": 1.8044071233246903,
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"volume": 423.60865095105316,
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"formula_full": "Na4 Si2 H24 O18",
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"updated_at": "2021-11-28T01:36:49.126000Z",
"spacegroup": 4
},
{
"id": "mp-1188114",
"created_at": "2022-09-04T14:45:08.206458Z",
"structure_string": "Tb12 Ga2 Ni4\n1.0\n-4.657729 -4.785453 5.002005\n-4.657729 4.785453 -5.002005\n4.657729 -4.785453 -5.002005\nTb Ga Ni\n12 2 4\ndirect\n0.696626 0.266108 0.962734 Tb\n0.303374 0.733892 0.037266 Tb\n0.696626 0.733892 0.430519 Tb\n0.303374 0.266108 0.569481 Tb\n0.807807 0.130055 0.322248 Tb\n0.807807 0.485560 0.677752 Tb\n0.192193 0.869945 0.677752 Tb\n0.192193 0.514440 0.322248 Tb\n0.603816 0.786250 0.817566 Tb\n0.968683 0.786250 0.182434 Tb\n0.031317 0.213750 0.817566 Tb\n0.396184 0.213750 0.182434 Tb\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.856251 0.500000 0.356251 Ni\n0.143749 0.500000 0.643749 Ni\n0.000000 0.120904 0.120904 Ni\n0.000000 0.879096 0.879096 Ni\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-Tb",
"density": 8.494437872148174,
"density_atomic": 0.04036185525679979,
"volume": 445.9656248573342,
"volume_molar": 14.920376483401231,
"formula_full": "Tb12 Ga2 Ni4",
"formula_reduced": "Tb6GaNi2",
"formula_anonymous": "AB2C6",
"energy": -90.9720502,
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"updated_at": "2021-11-28T01:36:50.343000Z",
"spacegroup": 71
},
{
"id": "mp-541878",
"created_at": "2022-09-04T14:45:08.208736Z",
"structure_string": "K8 Ge8 S20\n1.0\n7.795800 7.777411 0.000000\n-7.795800 7.777411 0.000000\n0.000000 2.229417 8.665968\nK Ge S\n8 8 20\ndirect\n0.468329 0.213731 0.880096 K\n0.786269 0.531671 0.619904 K\n0.531671 0.786270 0.119904 K\n0.213730 0.468329 0.380096 K\n0.787720 0.939233 0.617856 K\n0.060767 0.212280 0.882144 K\n0.212280 0.060767 0.382144 K\n0.939233 0.787720 0.117856 K\n0.526398 0.267108 0.404238 Ge\n0.732892 0.473602 0.095762 Ge\n0.473602 0.732892 0.595762 Ge\n0.267108 0.526398 0.904238 Ge\n0.269774 0.866831 0.889940 Ge\n0.133169 0.730226 0.610060 Ge\n0.730226 0.133169 0.110060 Ge\n0.866831 0.269774 0.389940 Ge\n0.541699 0.114681 0.260071 S\n0.885319 0.458301 0.239929 S\n0.458301 0.885319 0.739929 S\n0.114681 0.541699 0.760071 S\n0.320984 0.755280 0.451059 S\n0.244720 0.679016 0.048941 S\n0.679016 0.244720 0.548941 S\n0.755280 0.320984 0.951059 S\n0.351039 0.243138 0.555412 S\n0.756862 0.648961 0.944588 S\n0.648961 0.756862 0.444588 S\n0.243138 0.351039 0.055412 S\n0.752995 0.993166 0.970193 S\n0.006834 0.247005 0.529807 S\n0.247005 0.006834 0.029807 S\n0.993166 0.752995 0.470193 S\n0.884677 0.115323 0.250000 S\n0.115323 0.884677 0.750000 S\n0.544962 0.455038 0.250000 S\n0.455038 0.544962 0.750000 S\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.425900891910553,
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"volume": 1050.8550497652984,
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"formula_full": "K8 Ge8 S20",
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"energy": -166.22450313000002,
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"updated_at": "2021-11-28T01:36:52.655000Z",
"spacegroup": 15
},
{
"id": "mp-6770",
"created_at": "2022-09-04T14:45:14.598946Z",
"structure_string": "Ba2 La4 Mn2 S10\n1.0\n-4.014239 4.014239 6.888766\n4.014239 -4.014239 6.888766\n4.014239 4.014239 -6.888766\nBa La Mn S\n2 4 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.337113 0.162887 0.500000 La\n0.162887 0.662887 0.825774 La\n0.837113 0.337113 0.174226 La\n0.662887 0.837113 0.500000 La\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.484691 0.984691 0.198990 S\n0.214298 0.714298 0.198990 S\n0.515309 0.015309 0.801010 S\n0.015309 0.214298 0.500000 S\n0.714298 0.515309 0.500000 S\n0.984691 0.785702 0.500000 S\n0.285702 0.484691 0.500000 S\n0.785702 0.285702 0.801010 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 18,
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"elements": [
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"formula_full": "Ba2 La4 Mn2 S10",
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{
"id": "mp-698494",
"created_at": "2022-09-04T14:45:16.026007Z",
"structure_string": "K4 Bi2 H10 C10 O20\n1.0\n6.020341 4.034079 0.000000\n-6.020341 4.034079 0.000000\n0.000000 0.983901 12.342711\nK Bi H C O\n4 2 10 10 20\ndirect\n0.954877 0.249204 0.881205 K\n0.750796 0.045123 0.618795 K\n0.045123 0.750796 0.118795 K\n0.249204 0.954877 0.381205 K\n0.169816 0.830184 0.750000 Bi\n0.830184 0.169816 0.250000 Bi\n0.650924 0.654195 0.932469 H\n0.345805 0.349076 0.567531 H\n0.349076 0.345805 0.067531 H\n0.654195 0.650924 0.432469 H\n0.514004 0.225125 0.956369 H\n0.774875 0.485996 0.543631 H\n0.485996 0.774875 0.043631 H\n0.225125 0.514004 0.456369 H\n0.505476 0.494524 0.750000 H\n0.494524 0.505476 0.250000 H\n0.797749 0.700624 0.885872 C\n0.299376 0.202251 0.614128 C\n0.202251 0.299376 0.114128 C\n0.700624 0.797749 0.385872 C\n0.429771 0.113942 0.898745 C\n0.886058 0.570229 0.601255 C\n0.570229 0.886058 0.101255 C\n0.113942 0.429771 0.398745 C\n0.412962 0.587038 0.750000 C\n0.587038 0.412962 0.250000 C\n0.839081 0.839539 0.811154 O\n0.160461 0.160919 0.688846 O\n0.160919 0.160461 0.188846 O\n0.839539 0.839081 0.311154 O\n0.913601 0.612963 0.909072 O\n0.387037 0.086399 0.590928 O\n0.086399 0.387037 0.090928 O\n0.612963 0.913601 0.409072 O\n0.241203 0.026213 0.919276 O\n0.973787 0.758797 0.580724 O\n0.758797 0.973787 0.080724 O\n0.026213 0.241203 0.419276 O\n0.525993 0.083638 0.818569 O\n0.916362 0.474007 0.681431 O\n0.474007 0.916362 0.181431 O\n0.083638 0.525993 0.318569 O\n0.417937 0.690173 0.663462 O\n0.309827 0.582063 0.836538 O\n0.582063 0.309827 0.336538 O\n0.690173 0.417937 0.163462 O\n",
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"formula_full": "K4 Bi2 H10 C10 O20",
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{
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"structure_string": "K2 Na1 Cr1 F6\n1.0\n0.000000 4.215582 4.215582\n4.215582 0.000000 4.215582\n4.215582 4.215582 0.000000\nK Na Cr F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.768783 0.231217 0.768783 F\n0.231217 0.231217 0.768783 F\n0.768783 0.768783 0.231217 F\n0.768783 0.231217 0.231217 F\n0.231217 0.768783 0.231217 F\n0.231217 0.768783 0.768783 F\n",
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"volume": 149.8313249744243,
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"formula_full": "K2 Na1 Cr1 F6",
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{
"id": "mp-1025225",
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"structure_string": "Er1 Ga5 Co1\n1.0\n4.217638 0.000000 0.000000\n0.000000 4.217638 0.000000\n0.000000 0.000000 6.807548\nEr Ga Co\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Er\n0.000000 0.500000 0.309784 Ga\n0.000000 0.500000 0.690216 Ga\n0.500000 0.000000 0.309784 Ga\n0.500000 0.000000 0.690216 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Co\n",
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{
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"formula_full": "Ba6 Cr4 S12",
"formula_reduced": "Ba3(CrS3)2",
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"spacegroup": 167
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{
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"created_at": "2022-09-04T14:45:04.511821Z",
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"elements": [
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"formula_full": "Ho4 Co4 Ge4",
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"updated_at": "2021-11-28T01:36:51.657000Z",
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{
"id": "mp-16478",
"created_at": "2022-09-04T14:45:08.238676Z",
"structure_string": "Tb4 Si10 Ru6\n1.0\n-2.815277 4.831867 6.080397\n2.815277 -4.831867 6.080397\n2.815277 4.831867 -6.080397\nTb Si Ru\n4 10 6\ndirect\n0.097527 0.865022 0.232504 Tb\n0.902473 0.134978 0.767496 Tb\n0.367482 0.634978 0.732504 Tb\n0.632518 0.365022 0.267496 Tb\n0.000000 0.750000 0.750000 Si\n0.000000 0.250000 0.250000 Si\n0.291932 0.041932 0.750000 Si\n0.708068 0.458068 0.750000 Si\n0.708068 0.958068 0.250000 Si\n0.291932 0.541932 0.250000 Si\n0.764363 0.595828 0.168534 Si\n0.427294 0.095828 0.331466 Si\n0.572706 0.904172 0.668534 Si\n0.235637 0.404172 0.831466 Si\n0.238855 0.146002 0.092853 Ru\n0.500000 0.250000 0.750000 Ru\n0.053149 0.646002 0.407147 Ru\n0.946851 0.353998 0.592853 Ru\n0.761145 0.853998 0.907147 Ru\n0.500000 0.750000 0.250000 Ru\n",
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"volume": 330.8476324960299,
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]
}