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{
"id": "mp-1192685",
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{
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{
"id": "mp-1211790",
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"structure_string": "K6 S4 O16\n1.0\n0.000000 -5.775494 0.000000\n-7.229437 2.887747 1.681913\n0.020871 0.000000 -9.852236\nK S O\n6 4 16\ndirect\n0.743653 0.000000 0.750000 K\n0.256347 0.000000 0.250000 K\n0.416755 0.381719 0.650693 K\n0.583245 0.618281 0.349307 K\n0.035036 0.618281 0.849307 K\n0.964964 0.381719 0.150693 K\n0.397865 0.227726 0.963278 S\n0.602135 0.772274 0.036722 S\n0.170140 0.772274 0.536722 S\n0.829860 0.227726 0.463278 S\n0.574608 0.693111 0.884558 O\n0.425392 0.306889 0.115442 O\n0.881497 0.306889 0.615442 O\n0.118503 0.693111 0.384558 O\n0.635337 0.303823 0.899652 O\n0.364663 0.696177 0.100348 O\n0.331514 0.696177 0.600348 O\n0.668485 0.303823 0.399652 O\n0.192576 0.259499 0.894069 O\n0.807424 0.740501 0.105931 O\n0.933078 0.740501 0.605931 O\n0.066922 0.259499 0.394069 O\n0.317766 0.019375 0.937489 O\n0.682234 0.980625 0.062511 O\n0.298391 0.980625 0.562511 O\n0.701609 0.019375 0.437489 O\n",
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{
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"structure_string": "Ba3 Sr1 Nd2 Cu6 O14\n1.0\n3.902201 0.000000 0.000000\n0.000000 3.919130 0.000000\n0.000000 0.000000 23.592975\nBa Sr Nd Cu O\n3 1 2 6 14\ndirect\n0.500000 0.500000 0.410959 Ba\n0.500000 0.500000 0.910233 Ba\n0.500000 0.500000 0.089568 Ba\n0.500000 0.500000 0.590442 Sr\n0.500000 0.500000 0.250103 Nd\n0.500000 0.500000 0.749112 Nd\n0.000000 0.000000 0.326501 Cu\n0.000000 0.000000 0.826194 Cu\n0.000000 0.000000 0.173597 Cu\n0.000000 0.000000 0.672099 Cu\n0.000000 0.000000 0.000040 Cu\n0.000000 0.000000 0.501100 Cu\n0.500000 0.000000 0.314478 O\n0.500000 0.000000 0.812947 O\n0.000000 0.500000 0.313650 O\n0.000000 0.500000 0.814119 O\n0.500000 0.000000 0.186582 O\n0.500000 0.000000 0.683596 O\n0.000000 0.500000 0.185319 O\n0.000000 0.500000 0.684204 O\n0.000000 0.000000 0.420984 O\n0.000000 0.000000 0.920346 O\n0.000000 0.000000 0.079660 O\n0.000000 0.000000 0.580991 O\n0.500000 0.000000 0.999934 O\n0.000000 0.500000 0.503239 O\n",
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{
"id": "mp-974658",
"created_at": "2022-09-04T14:40:21.718528Z",
"structure_string": "Rb6 Ac2\n1.0\n4.653833 -8.060675 0.000000\n4.653833 8.060675 0.000000\n0.000000 0.000000 7.719440\nRb Ac\n6 2\ndirect\n0.170487 0.340974 0.250000 Rb\n0.659026 0.829513 0.250000 Rb\n0.170487 0.829513 0.250000 Rb\n0.829513 0.659026 0.750000 Rb\n0.340974 0.170487 0.750000 Rb\n0.829513 0.170487 0.750000 Rb\n0.333333 0.666667 0.750000 Ac\n0.666667 0.333333 0.250000 Ac\n",
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{
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"created_at": "2022-09-04T14:40:21.019038Z",
"structure_string": "Ni4 P12 O36\n1.0\n5.046654 0.000000 0.000000\n0.000000 11.929039 0.000000\n0.000000 0.000000 12.881164\nNi P O\n4 12 36\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.231847 0.750000 0.000000 P\n0.231847 0.750000 0.500000 P\n0.501635 0.583057 0.631679 P\n0.501635 0.583057 0.868321 P\n0.501635 0.916943 0.131679 P\n0.501635 0.916943 0.368321 P\n0.498365 0.083057 0.631679 P\n0.498365 0.083057 0.868321 P\n0.498365 0.416943 0.131679 P\n0.498365 0.416943 0.368321 P\n0.768153 0.250000 0.000000 P\n0.768153 0.250000 0.500000 P\n0.080231 0.653607 0.046240 O\n0.080231 0.653607 0.453760 O\n0.080231 0.846393 0.546240 O\n0.080231 0.846393 0.953760 O\n0.206263 0.061719 0.622518 O\n0.206263 0.061719 0.877482 O\n0.206263 0.438281 0.122518 O\n0.206263 0.438281 0.377482 O\n0.316917 0.003885 0.086501 O\n0.316917 0.003885 0.413499 O\n0.316917 0.496115 0.586501 O\n0.316917 0.496115 0.913499 O\n0.423654 0.602989 0.750000 O\n0.423654 0.897011 0.250000 O\n0.433181 0.705862 0.587276 O\n0.433181 0.705862 0.912724 O\n0.433181 0.794138 0.087276 O\n0.433181 0.794138 0.412724 O\n0.566819 0.205862 0.587276 O\n0.566819 0.205862 0.912724 O\n0.566819 0.294138 0.087276 O\n0.566819 0.294138 0.412724 O\n0.576346 0.102989 0.750000 O\n0.576346 0.397011 0.250000 O\n0.683083 0.503885 0.086501 O\n0.683083 0.503885 0.413499 O\n0.683083 0.996115 0.586501 O\n0.683083 0.996115 0.913499 O\n0.793737 0.561719 0.622518 O\n0.793737 0.561719 0.877482 O\n0.793737 0.938281 0.122518 O\n0.793737 0.938281 0.377482 O\n0.919769 0.153607 0.046240 O\n0.919769 0.153607 0.453760 O\n0.919769 0.346393 0.546240 O\n0.919769 0.346393 0.953760 O\n",
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{
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{
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{
"id": "mp-1247072",
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"structure_string": "Ba12 Ru8 N16\n1.0\n6.496762 0.000000 -0.000000\n0.000000 10.597074 0.000000\n0.000000 0.000000 9.797413\nBa Ru N\n12 8 16\ndirect\n0.628796 0.157057 0.420052 Ba\n0.871204 0.842943 0.420052 Ba\n0.628796 0.342943 0.079948 Ba\n0.871204 0.657057 0.079948 Ba\n0.371204 0.842943 0.579948 Ba\n0.128796 0.157057 0.579948 Ba\n0.371204 0.657057 0.920052 Ba\n0.128796 0.342943 0.920052 Ba\n0.750000 0.500000 0.410478 Ba\n0.750000 -0.000000 0.089522 Ba\n0.250000 0.500000 0.589522 Ba\n0.250000 -0.000000 0.910478 Ba\n0.750000 0.500000 0.739884 Ru\n0.750000 -0.000000 0.760116 Ru\n0.250000 0.500000 0.260116 Ru\n0.250000 -0.000000 0.239884 Ru\n0.678591 0.250000 0.750000 Ru\n0.821409 0.750000 0.750000 Ru\n0.321409 0.750000 0.250000 Ru\n0.178591 0.250000 0.250000 Ru\n0.899307 0.354793 0.658724 N\n0.600693 0.645207 0.658724 N\n0.899307 0.145207 0.841276 N\n0.600693 0.854793 0.841276 N\n0.100693 0.645207 0.341276 N\n0.399307 0.354793 0.341276 N\n0.100693 0.854793 0.158724 N\n0.399307 0.145207 0.158724 N\n0.500576 0.402081 0.809417 N\n0.999424 0.597919 0.809417 N\n0.500576 0.097919 0.690583 N\n0.999424 0.902081 0.690583 N\n0.499424 0.597919 0.190583 N\n0.000576 0.402081 0.190583 N\n0.499424 0.902081 0.309417 N\n0.000576 0.097919 0.309417 N\n",
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{
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"structure_string": "Mn2 P2 H8 O10 F2\n1.0\n5.423413 -0.003013 1.473825\n1.636566 5.384272 0.838309\n0.017108 -0.073165 8.528932\nMn P H O F\n2 2 8 10 2\ndirect\n0.459309 0.702420 0.830432 Mn\n0.540691 0.297580 0.169568 Mn\n0.853118 0.088791 0.806242 P\n0.146882 0.911209 0.193758 P\n0.680086 0.596017 0.483345 H\n0.319914 0.403983 0.516655 H\n0.711933 0.850863 0.504376 H\n0.288067 0.149137 0.495624 H\n0.037785 0.608666 0.795385 H\n0.962215 0.391334 0.204615 H\n0.214413 0.331028 0.808100 H\n0.785587 0.668972 0.191900 H\n0.688090 0.317533 0.902075 O\n0.311910 0.682467 0.097925 O\n0.751513 0.863894 0.847044 O\n0.248487 0.136106 0.152956 O\n0.140417 0.029841 0.797236 O\n0.859583 0.970159 0.202764 O\n0.637029 0.720773 0.562496 O\n0.362971 0.279227 0.437504 O\n0.219119 0.501071 0.766394 O\n0.780881 0.498929 0.233606 O\n0.824959 0.179839 0.622514 F\n0.175041 0.820161 0.377486 F\n",
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"elements": [
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],
"chemical_system": "F-H-Mn-O-P",
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"density_atomic": 0.0963403199733857,
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"volume_molar": 6.250903839289339,
"formula_full": "Mn2 P2 H8 O10 F2",
"formula_reduced": "MnPH4O5F",
"formula_anonymous": "ABCD4E5",
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"energy_per_atom": -6.536716697083333,
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"is_stable": null,
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"energy_uncorrected": -145.75120073,
"band_gap": 3.76,
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"updated_at": "2021-11-28T01:34:51.964000Z",
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},
{
"id": "mp-766391",
"created_at": "2022-09-04T14:40:21.069391Z",
"structure_string": "Ti2 Sn8 O20\n1.0\n4.797422 0.000000 0.000000\n0.006708 5.760878 0.000000\n0.010356 2.664658 13.289562\nTi Sn O\n2 8 20\ndirect\n0.999523 0.101270 0.198460 Ti\n0.000477 0.898730 0.801540 Ti\n0.499760 0.600806 0.199461 Sn\n0.500240 0.399194 0.800539 Sn\n0.500000 0.000000 0.000000 Sn\n0.501694 0.199242 0.397328 Sn\n0.498306 0.800758 0.602672 Sn\n0.000363 0.296547 0.601607 Sn\n0.000000 0.500000 0.000000 Sn\n0.999637 0.703453 0.398393 Sn\n0.810490 0.176646 0.066394 O\n0.810056 0.975096 0.668277 O\n0.810085 0.596070 0.857812 O\n0.809734 0.798651 0.256179 O\n0.807007 0.382955 0.460608 O\n0.705461 0.083025 0.861649 O\n0.706074 0.283744 0.258762 O\n0.689912 0.478703 0.661088 O\n0.693837 0.883276 0.461560 O\n0.689650 0.678726 0.059321 O\n0.294539 0.916975 0.138351 O\n0.306163 0.116724 0.538440 O\n0.310350 0.321274 0.940679 O\n0.293926 0.716256 0.741238 O\n0.310088 0.521297 0.338912 O\n0.189510 0.823354 0.933606 O\n0.190266 0.201349 0.743821 O\n0.189944 0.024904 0.331723 O\n0.189915 0.403930 0.142188 O\n0.192993 0.617045 0.539392 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Sn",
"O"
],
"chemical_system": "O-Sn-Ti",
"density": 6.173086520716167,
"density_atomic": 0.08167967228169806,
"volume": 367.28844719816647,
"volume_molar": 7.3728757618306195,
"formula_full": "Ti2 Sn8 O20",
"formula_reduced": "Ti(Sn2O5)2",
"formula_anonymous": "AB4C10",
"energy": -217.64004202,
"energy_per_atom": -7.254668067333333,
"energy_above_hull": null,
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"energy_uncorrected": -203.90004202,
"band_gap": 1.6151,
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"total_magnetization": 0.0036541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.663000Z",
"spacegroup": 2
},
{
"id": "mp-1028376",
"created_at": "2022-09-04T14:40:18.993797Z",
"structure_string": "Hf1 Mg14 Ni1\n1.0\n6.343989 0.122609 0.000000\n-3.065812 5.310141 0.000000\n0.000000 0.000000 10.060385\nHf Mg Ni\n1 14 1\ndirect\n0.140496 0.820247 0.125000 Hf\n0.164144 0.332072 0.625000 Mg\n0.168519 0.834259 0.625000 Mg\n0.639980 0.332013 0.125000 Mg\n0.664835 0.328925 0.625000 Mg\n0.639980 0.807966 0.125000 Mg\n0.664835 0.835909 0.625000 Mg\n0.333095 0.168508 0.365279 Mg\n0.333095 0.168508 0.884721 Mg\n0.333095 0.664588 0.365279 Mg\n0.333095 0.664588 0.884721 Mg\n0.861176 0.180588 0.349225 Mg\n0.861176 0.180588 0.900775 Mg\n0.838985 0.669493 0.379236 Mg\n0.838985 0.669493 0.870764 Mg\n0.184510 0.342254 0.125000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Ni"
],
"chemical_system": "Hf-Mg-Ni",
"density": 2.798103655184651,
"density_atomic": 0.046689340690461045,
"volume": 342.6906390920382,
"volume_molar": 12.898320410916329,
"formula_full": "Hf1 Mg14 Ni1",
"formula_reduced": "HfMg14Ni",
"formula_anonymous": "ABC14",
"energy": -37.32852023,
"energy_per_atom": -2.333032514375,
"energy_above_hull": null,
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"is_magnetic": false,
"total_magnetization": 1.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.939000Z",
"spacegroup": 38
}
]
}