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{
"id": "mp-1225084",
"created_at": "2022-09-04T14:41:47.917151Z",
"structure_string": "K8 Sc8 Mo4 P8 O48\n1.0\n10.521516 0.000000 0.000000\n0.033794 10.546701 0.000000\n0.101690 0.072772 10.558530\nK Sc Mo P O\n8 8 4 8 48\ndirect\n0.562742 0.083554 0.428462 K\n0.061297 0.411216 0.555939 K\n0.444561 0.553949 0.088131 K\n0.906724 0.943479 0.924115 K\n0.794331 0.310582 0.194374 K\n0.305733 0.199690 0.795485 K\n0.221288 0.791661 0.305063 K\n0.697598 0.697704 0.698940 K\n0.376226 0.875887 0.623125 Sc\n0.847009 0.623508 0.347783 Sc\n0.656600 0.349001 0.862354 Sc\n0.154924 0.166077 0.146171 Sc\n0.066221 0.568426 0.934068 Sc\n0.585665 0.910279 0.083175 Sc\n0.911026 0.106380 0.600333 Sc\n0.415647 0.407792 0.399147 Sc\n0.371676 0.545100 0.727361 Mo\n0.267506 0.872185 0.952632 Mo\n0.043929 0.771948 0.627019 Mo\n0.877332 0.956897 0.277934 Mo\n0.763669 0.623111 0.039372 P\n0.543385 0.727885 0.365905 P\n0.629287 0.043223 0.773247 P\n0.721636 0.374092 0.541701 P\n0.963418 0.267950 0.882170 P\n0.125950 0.461264 0.236379 P\n0.226572 0.132172 0.456129 P\n0.465878 0.225444 0.120568 P\n0.482913 0.444000 0.804645 O\n0.199257 0.986593 0.056000 O\n0.940996 0.700507 0.514857 O\n0.987476 0.059886 0.201684 O\n0.697318 0.525631 0.953215 O\n0.468570 0.799422 0.472554 O\n0.528062 0.969011 0.695948 O\n0.792944 0.473621 0.457638 O\n0.051622 0.203279 0.979378 O\n0.024313 0.540585 0.307469 O\n0.299826 0.026985 0.531480 O\n0.554018 0.295821 0.025258 O\n0.229017 0.524468 0.816571 O\n0.173183 0.734905 0.975108 O\n0.021045 0.681765 0.767925 O\n0.735499 0.981952 0.189031 O\n0.693900 0.751738 0.029184 O\n0.521617 0.804821 0.242265 O\n0.759063 0.028111 0.704427 O\n0.799914 0.249118 0.527858 O\n0.979553 0.197261 0.754849 O\n0.255001 0.476961 0.303145 O\n0.303125 0.256480 0.472055 O\n0.478876 0.297456 0.248488 O\n0.342478 0.493321 0.570106 O\n0.424134 0.831024 0.001578 O\n0.995792 0.930202 0.661273 O\n0.848014 0.003614 0.437881 O\n0.902766 0.645056 0.996320 O\n0.491069 0.591937 0.349873 O\n0.642394 0.984739 0.907444 O\n0.585763 0.353300 0.491267 O\n0.001711 0.407206 0.858620 O\n0.143154 0.507067 0.097694 O\n0.090481 0.149900 0.511266 O\n0.504034 0.084911 0.138417 O\n0.427271 0.706922 0.732884 O\n0.263629 0.929375 0.791374 O\n0.206620 0.764978 0.570954 O\n0.934867 0.797090 0.267700 O\n0.763931 0.571742 0.178437 O\n0.685912 0.727017 0.403075 O\n0.586589 0.183496 0.778922 O\n0.720909 0.418730 0.681384 O\n0.823047 0.263218 0.929184 O\n0.081167 0.321174 0.236690 O\n0.223576 0.089827 0.315902 O\n0.325756 0.233318 0.073640 O\n",
"nsites": 76,
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"elements": [
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"Mo",
"P",
"O"
],
"chemical_system": "K-Mo-O-P-Sc",
"density": 2.936506744238608,
"density_atomic": 0.06486571061375711,
"volume": 1171.6513899391625,
"volume_molar": 9.284012620872744,
"formula_full": "K8 Sc8 Mo4 P8 O48",
"formula_reduced": "K2Sc2Mo(PO6)2",
"formula_anonymous": "AB2C2D2E12",
"energy": -608.09205099,
"energy_per_atom": -8.001211197236842,
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"energy_uncorrected": -562.30805099,
"band_gap": 3.0902000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.79e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.249000Z",
"spacegroup": 1
},
{
"id": "mp-1225726",
"created_at": "2022-09-04T14:41:32.967164Z",
"structure_string": "Cu4 I1 Br3\n1.0\n12.612217 -1.940286 0.000000\n12.612217 1.940286 0.000000\n12.313720 0.000000 3.347391\nCu I Br\n4 1 3\ndirect\n0.625138 0.625138 0.625138 Cu\n0.374862 0.374862 0.374862 Cu\n0.875996 0.875996 0.875996 Cu\n0.124004 0.124004 0.124004 Cu\n0.500000 0.500000 0.500000 I\n0.748147 0.748147 0.748147 Br\n0.000000 0.000000 0.000000 Br\n0.251853 0.251853 0.251853 Br\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cu",
"I",
"Br"
],
"chemical_system": "Br-Cu-I",
"density": 6.292272324079739,
"density_atomic": 0.048831083712234324,
"volume": 163.83007281068492,
"volume_molar": 12.332596989837418,
"formula_full": "Cu4 I1 Br3",
"formula_reduced": "Cu4IBr3",
"formula_anonymous": "AB3C4",
"energy": -24.97484595,
"energy_per_atom": -3.12185574375,
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"updated_at": "2021-11-28T01:35:25.880000Z",
"spacegroup": 166
},
{
"id": "mp-1197459",
"created_at": "2022-09-04T14:41:47.206279Z",
"structure_string": "Ca24 Mg24 B48 O120\n1.0\n0.000000 0.000000 -5.532483\n0.000000 -11.198328 0.000000\n-36.534793 0.000000 0.000000\nCa Mg B O\n24 24 48 120\ndirect\n0.614975 0.126996 0.470368 Ca\n0.385025 0.373004 0.970368 Ca\n0.885025 0.626996 0.529632 Ca\n0.114975 0.873004 0.029632 Ca\n0.385025 0.873004 0.529632 Ca\n0.614975 0.626996 0.029632 Ca\n0.114975 0.373004 0.470368 Ca\n0.885025 0.126996 0.970368 Ca\n0.185331 0.881860 0.364077 Ca\n0.814669 0.618140 0.864077 Ca\n0.314669 0.381860 0.635923 Ca\n0.685331 0.118140 0.135923 Ca\n0.814669 0.118140 0.635923 Ca\n0.185331 0.381860 0.135923 Ca\n0.685331 0.618140 0.364077 Ca\n0.314669 0.881860 0.864077 Ca\n0.371871 0.119379 0.302493 Ca\n0.628129 0.380621 0.802493 Ca\n0.128129 0.619379 0.697507 Ca\n0.871871 0.880621 0.197507 Ca\n0.628129 0.880621 0.697507 Ca\n0.371871 0.619379 0.197507 Ca\n0.871871 0.380621 0.302493 Ca\n0.128129 0.119379 0.802493 Ca\n0.639417 0.871865 0.420799 Mg\n0.360583 0.628135 0.920799 Mg\n0.860583 0.371865 0.579201 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O\n0.488111 0.549862 0.419855 O\n0.511889 0.950138 0.919855 O\n0.476983 0.044166 0.409183 O\n0.523017 0.455834 0.909183 O\n0.023017 0.544166 0.590817 O\n0.976983 0.955834 0.090817 O\n0.523017 0.955834 0.590817 O\n0.476983 0.544166 0.090817 O\n0.976983 0.455834 0.409183 O\n0.023017 0.044166 0.909183 O\n0.068068 0.954818 0.258013 O\n0.931932 0.545182 0.758013 O\n0.431932 0.454818 0.741987 O\n0.568068 0.045182 0.241987 O\n0.931932 0.045182 0.741987 O\n0.068068 0.454818 0.241987 O\n0.568068 0.545182 0.258013 O\n0.431932 0.954818 0.758013 O\n0.083756 0.872504 0.480301 O\n0.916244 0.627496 0.980301 O\n0.416244 0.372504 0.519699 O\n0.583756 0.127496 0.019699 O\n0.916244 0.127496 0.519699 O\n0.083756 0.372504 0.019699 O\n0.583756 0.627496 0.480301 O\n0.416244 0.872504 0.980301 O\n0.671724 0.107542 0.353236 O\n0.328276 0.392458 0.853236 O\n0.828276 0.607542 0.646764 O\n0.171724 0.892458 0.146764 O\n0.328276 0.892458 0.646764 O\n0.671724 0.607542 0.146764 O\n0.171724 0.392458 0.353236 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O\n0.168843 0.158472 0.468371 O\n0.831157 0.341528 0.968371 O\n0.331157 0.658472 0.531629 O\n0.668843 0.841528 0.031629 O\n0.831157 0.841528 0.531629 O\n0.168843 0.658472 0.031629 O\n0.668843 0.341528 0.468371 O\n0.331157 0.158472 0.968371 O\n0.629843 0.830784 0.364894 O\n0.370157 0.669216 0.864894 O\n0.870157 0.330784 0.635106 O\n0.129843 0.169216 0.135106 O\n0.370157 0.169216 0.635106 O\n0.629843 0.330784 0.135106 O\n0.129843 0.669216 0.364894 O\n0.870157 0.830784 0.864894 O\n0.904214 0.166946 0.301710 O\n0.095786 0.333054 0.801710 O\n0.595786 0.666946 0.698290 O\n0.404214 0.833054 0.198290 O\n0.095786 0.833054 0.698290 O\n0.904214 0.666946 0.198290 O\n0.404214 0.333054 0.301710 O\n0.595786 0.166946 0.801710 O\n",
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"B",
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"density": 2.922763913584442,
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"volume": 2263.4969990087984,
"volume_molar": 6.31069330456878,
"formula_full": "Ca24 Mg24 B48 O120",
"formula_reduced": "CaMgB2O5",
"formula_anonymous": "ABC2D5",
"energy": -1676.64813193,
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"updated_at": "2021-11-28T01:35:25.572000Z",
"spacegroup": 61
},
{
"id": "mp-760403",
"created_at": "2022-09-04T14:41:47.348134Z",
"structure_string": "Ca1 Cd3 O4\n1.0\n3.370930 -4.793492 0.000000\n3.370930 4.793492 0.000000\n0.000000 0.000000 3.411915\nCa Cd O\n1 3 4\ndirect\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Cd\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.250144 0.749856 0.000000 O\n0.252363 0.252363 0.500000 O\n0.747637 0.747637 0.500000 O\n0.749856 0.250144 0.000000 O\n",
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{
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