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{
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{
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{
"id": "mp-1094206",
"created_at": "2022-09-04T14:43:02.051590Z",
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{
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"structure_string": "K2 Ca2 Si2 H2 O8\n1.0\n7.539157 0.000000 0.000000\n0.000000 5.608103 0.000000\n0.000000 2.707492 4.966208\nK Ca Si H O\n2 2 2 2 8\ndirect\n0.766822 0.354196 0.279194 K\n0.266822 0.645804 0.720806 K\n0.515062 0.995191 0.992959 Ca\n0.015062 0.004809 0.007041 Ca\n0.754580 0.681091 0.624551 Si\n0.254580 0.318909 0.375449 Si\n0.997463 0.959899 0.535119 H\n0.497463 0.040101 0.464881 H\n0.761978 0.348988 0.784057 O\n0.261978 0.651012 0.215943 O\n0.759763 0.812418 0.294403 O\n0.259763 0.187582 0.705597 O\n0.589626 0.808867 0.718045 O\n0.089626 0.191133 0.281955 O\n0.937705 0.808431 0.706353 O\n0.437705 0.191569 0.293647 O\n",
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{
"id": "mp-1233963",
"created_at": "2022-09-04T14:43:01.197594Z",
"structure_string": "Mg1 Sn8 P4 O18\n1.0\n11.323863 -0.287522 1.577175\n-0.867275 5.512697 5.757525\n2.371101 -2.702185 6.433489\nMg Sn P O\n1 8 4 18\ndirect\n-0.000000 0.500000 0.000000 Mg\n0.113148 0.191977 0.319057 Sn\n0.031433 0.177868 0.794190 Sn\n0.305544 0.523067 0.599191 Sn\n0.375670 0.047004 0.855682 Sn\n0.624330 0.952996 0.144318 Sn\n0.694456 0.476933 0.400809 Sn\n0.968567 0.822132 0.205810 Sn\n0.886852 0.808023 0.680943 Sn\n0.284525 0.923639 0.534026 P\n0.239693 0.598221 0.154063 P\n0.760307 0.401779 0.845937 P\n0.715475 0.076361 0.465974 P\n0.103815 0.617355 0.149153 O\n0.192965 0.729685 0.688380 O\n0.247212 0.020557 0.352804 O\n0.217379 0.578715 0.383406 O\n0.354706 0.761039 0.966571 O\n0.269496 0.040852 0.671777 O\n0.429553 0.894778 0.425425 O\n0.275571 0.422983 0.113527 O\n0.124309 0.348053 0.872752 O\n0.875691 0.651947 0.127248 O\n0.724429 0.577017 0.886473 O\n0.570447 0.105222 0.574575 O\n0.730504 0.959148 0.328223 O\n0.645294 0.238961 0.033429 O\n0.782621 0.421285 0.616594 O\n0.752788 0.979443 0.647196 O\n0.807035 0.270315 0.311620 O\n0.896185 0.382645 0.850847 O\n",
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"formula_full": "Mg1 Sn8 P4 O18",
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{
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"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.417565 3.542072 4.994945\n5.023821 -1.749451 5.157728\n4.195015 1.583376 -5.771165\nMg Al H O\n1 4 12 12\ndirect\n0.988787 0.219081 0.782325 Mg\n0.490469 0.822906 0.303500 Al\n0.440060 0.083809 0.627909 Al\n0.983349 0.673350 0.640017 Al\n0.012917 0.368789 0.312793 Al\n0.956608 0.942993 0.499459 H\n0.927768 0.013231 0.228033 H\n0.473579 0.415278 0.823323 H\n0.480987 0.454992 0.205860 H\n0.003164 0.715136 0.326158 H\n0.741209 0.320281 0.367082 H\n0.442558 0.170635 0.296223 H\n0.680876 0.820762 0.766731 H\n0.473288 0.909865 0.972179 H\n0.382598 0.251689 0.086648 H\n0.274214 0.473957 0.268746 H\n0.012436 0.610629 0.985931 H\n0.901334 0.926122 0.586897 O\n0.071917 0.954926 0.374776 O\n0.361675 0.334948 0.620202 O\n0.587253 0.595431 0.349816 O\n0.963228 0.603813 0.358951 O\n0.951754 0.383821 0.562110 O\n0.527365 0.104041 0.443132 O\n0.520161 0.847800 0.589436 O\n0.384827 0.807426 0.970086 O\n0.711393 0.157870 0.024626 O\n0.073394 0.392922 0.112243 O\n0.084513 0.716015 0.975203 O\n",
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{
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{
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"created_at": "2022-09-04T14:42:48.927593Z",
"structure_string": "Rb6 Mo30 Se34\n1.0\n4.857310 -8.413108 0.000000\n4.857310 8.413108 0.000000\n0.000000 0.000000 21.192149\nRb Mo Se\n6 30 34\ndirect\n0.000000 0.000000 0.362076 Rb\n0.000000 0.000000 0.862076 Rb\n0.000000 0.000000 0.637924 Rb\n0.000000 0.000000 0.137924 Rb\n0.333333 0.666667 0.750000 Rb\n0.666667 0.333333 0.250000 Rb\n0.481669 0.833781 0.250000 Mo\n0.647888 0.481669 0.750000 Mo\n0.833781 0.352112 0.750000 Mo\n0.166219 0.647888 0.250000 Mo\n0.352112 0.518331 0.250000 Mo\n0.518331 0.166219 0.750000 Mo\n0.683820 0.183064 0.856778 Mo\n0.500756 0.683820 0.356778 Mo\n0.183064 0.499244 0.356778 Mo\n0.816936 0.500756 0.856778 Mo\n0.499244 0.316180 0.856778 Mo\n0.316180 0.816936 0.356778 Mo\n0.316180 0.816936 0.143222 Mo\n0.499244 0.316180 0.643222 Mo\n0.816936 0.500756 0.643222 Mo\n0.183064 0.499244 0.143222 Mo\n0.500756 0.683820 0.143222 Mo\n0.683820 0.183064 0.643222 Mo\n0.520219 0.164775 0.965103 Mo\n0.355444 0.520219 0.465103 Mo\n0.164775 0.644556 0.465103 Mo\n0.835225 0.355444 0.965103 Mo\n0.644556 0.479781 0.965103 Mo\n0.479781 0.835225 0.465103 Mo\n0.479781 0.835225 0.034897 Mo\n0.644556 0.479781 0.534897 Mo\n0.835225 0.355444 0.534897 Mo\n0.164775 0.644556 0.034897 Mo\n0.355444 0.520219 0.034897 Mo\n0.520219 0.164775 0.534897 Mo\n0.631200 0.624645 0.857721 Se\n0.706449 0.043763 0.542926 Se\n0.956237 0.662686 0.542926 Se\n0.662686 0.706449 0.042926 Se\n0.662686 0.706449 0.457074 Se\n0.956237 0.662686 0.957074 Se\n0.333333 0.666667 0.939296 Se\n0.666667 0.333333 0.439296 Se\n0.666667 0.333333 0.060704 Se\n0.333333 0.666667 0.560704 Se\n0.294791 0.959723 0.250000 Se\n0.335068 0.294791 0.750000 Se\n0.959723 0.664932 0.750000 Se\n0.040277 0.335068 0.250000 Se\n0.664932 0.705209 0.250000 Se\n0.705209 0.040277 0.750000 Se\n0.624645 0.993445 0.357721 Se\n0.293551 0.956237 0.042926 Se\n0.993445 0.368800 0.857721 Se\n0.706449 0.043763 0.957074 Se\n0.368800 0.375355 0.357721 Se\n0.375355 0.006555 0.857721 Se\n0.375355 0.006555 0.642279 Se\n0.368800 0.375355 0.142279 Se\n0.006555 0.631200 0.142279 Se\n0.993445 0.368800 0.642279 Se\n0.631200 0.624645 0.642279 Se\n0.624645 0.993445 0.142279 Se\n0.337314 0.293551 0.542926 Se\n0.043763 0.337314 0.042926 Se\n0.337314 0.293551 0.957074 Se\n0.043763 0.337314 0.457074 Se\n0.293551 0.956237 0.457074 Se\n0.006555 0.631200 0.357721 Se\n",
"nsites": 70,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mo-Rb-Se",
"density": 5.824844502755211,
"density_atomic": 0.04041483033374886,
"volume": 1732.037458079979,
"volume_molar": 14.900819105928905,
"formula_full": "Rb6 Mo30 Se34",
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"formula_anonymous": "A3B15C17",
"energy": -511.57349791,
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"energy_uncorrected": -495.52549791,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0101575,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.688000Z",
"spacegroup": 176
},
{
"id": "mp-1200279",
"created_at": "2022-09-04T14:42:57.864438Z",
"structure_string": "Mg44 Al48 Cu24\n1.0\n0.000000 10.040874 10.040874\n10.040874 0.000000 10.040874\n10.040874 10.040874 0.000000\nMg Al Cu\n44 48 24\ndirect\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.862811 0.256272 0.256272 Mg\n0.624645 0.862811 0.256272 Mg\n0.256272 0.624645 0.256272 Mg\n0.624645 0.256272 0.256272 Mg\n0.256272 0.862811 0.256272 Mg\n0.862811 0.624645 0.256272 Mg\n0.256272 0.256272 0.862811 Mg\n0.862811 0.256272 0.624645 Mg\n0.624645 0.256272 0.862811 Mg\n0.256272 0.256272 0.624645 Mg\n0.256272 0.624645 0.862811 Mg\n0.256272 0.862811 0.624645 Mg\n0.387189 0.993728 0.993728 Mg\n0.625355 0.387189 0.993728 Mg\n0.993728 0.625355 0.993728 Mg\n0.625355 0.993728 0.993728 Mg\n0.993728 0.387189 0.993728 Mg\n0.387189 0.625355 0.993728 Mg\n0.993728 0.993728 0.387189 Mg\n0.387189 0.993728 0.625355 Mg\n0.625355 0.993728 0.387189 Mg\n0.993728 0.993728 0.625355 Mg\n0.993728 0.625355 0.387189 Mg\n0.993728 0.387189 0.625355 Mg\n0.165802 0.165802 0.502595 Mg\n0.165802 0.502595 0.165802 Mg\n0.502595 0.165802 0.165802 Mg\n0.165802 0.165802 0.165802 Mg\n0.084198 0.084198 0.747405 Mg\n0.084198 0.747405 0.084198 Mg\n0.747405 0.084198 0.084198 Mg\n0.084198 0.084198 0.084198 Mg\n0.468582 0.843806 0.843806 Mg\n0.843806 0.468582 0.843806 Mg\n0.843806 0.843806 0.843806 Mg\n0.843806 0.843806 0.468582 Mg\n0.781418 0.406194 0.406194 Mg\n0.406194 0.781418 0.406194 Mg\n0.406194 0.406194 0.406194 Mg\n0.406194 0.406194 0.781418 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.010888 0.393668 0.201775 Al\n0.393668 0.010889 0.201775 Al\n0.393668 0.393668 0.201775 Al\n0.393668 0.201775 0.393668 Al\n0.393668 0.201775 0.010888 Al\n0.010888 0.201775 0.393668 Al\n0.201775 0.393668 0.010888 Al\n0.201775 0.393668 0.393668 Al\n0.201775 0.010889 0.393668 Al\n0.393668 0.010889 0.393668 Al\n0.010889 0.393668 0.393668 Al\n0.393668 0.393668 0.010888 Al\n0.239112 0.856332 0.048225 Al\n0.856332 0.239112 0.048225 Al\n0.856332 0.856332 0.048225 Al\n0.856332 0.048225 0.856332 Al\n0.856332 0.048225 0.239112 Al\n0.239112 0.048225 0.856332 Al\n0.048225 0.856332 0.239112 Al\n0.048225 0.856332 0.856332 Al\n0.048225 0.239112 0.856332 Al\n0.856332 0.239112 0.856332 Al\n0.239112 0.856332 0.856332 Al\n0.856332 0.856332 0.239112 Al\n0.797176 0.609588 0.983649 Al\n0.609588 0.797176 0.983649 Al\n0.609588 0.609588 0.983649 Al\n0.609588 0.983649 0.609588 Al\n0.609588 0.983649 0.797176 Al\n0.797176 0.983649 0.609588 Al\n0.983649 0.609588 0.797176 Al\n0.983649 0.609588 0.609588 Al\n0.983649 0.797176 0.609588 Al\n0.609588 0.797176 0.609588 Al\n0.797176 0.609588 0.609588 Al\n0.609588 0.609588 0.797176 Al\n0.452824 0.640412 0.266351 Al\n0.640412 0.452824 0.266351 Al\n0.640412 0.640412 0.266351 Al\n0.640412 0.266351 0.640412 Al\n0.640412 0.266351 0.452824 Al\n0.452824 0.266351 0.640412 Al\n0.266351 0.640412 0.452824 Al\n0.266351 0.640412 0.640412 Al\n0.266351 0.452824 0.640412 Al\n0.640412 0.452824 0.640412 Al\n0.452824 0.640412 0.640412 Al\n0.640412 0.640412 0.452824 Al\n0.748318 0.424189 0.079175 Cu\n0.748318 0.748318 0.079175 Cu\n0.424189 0.748318 0.079175 Cu\n0.748318 0.079175 0.424189 Cu\n0.424189 0.079175 0.748318 Cu\n0.748318 0.079175 0.748318 Cu\n0.079175 0.748318 0.748318 Cu\n0.079175 0.424189 0.748318 Cu\n0.079175 0.748318 0.424189 Cu\n0.424189 0.748318 0.748318 Cu\n0.748318 0.748318 0.424189 Cu\n0.748318 0.424189 0.748318 Cu\n0.501682 0.825811 0.170825 Cu\n0.501682 0.501682 0.170825 Cu\n0.825811 0.501682 0.170825 Cu\n0.501682 0.170825 0.825811 Cu\n0.825811 0.170825 0.501682 Cu\n0.501682 0.170825 0.501682 Cu\n0.170825 0.501682 0.501682 Cu\n0.170825 0.825811 0.501682 Cu\n0.170825 0.501682 0.825811 Cu\n0.825811 0.501682 0.501682 Cu\n0.501682 0.501682 0.825811 Cu\n0.501682 0.825811 0.501682 Cu\n",
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"elements": [
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],
"chemical_system": "Al-Cu-Mg",
"density": 3.190169201195206,
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"volume": 2024.6247776076257,
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"formula_full": "Mg44 Al48 Cu24",
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"formula_anonymous": "A6B11C12",
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"updated_at": "2021-11-28T01:36:07.214000Z",
"spacegroup": 227
}
]
}