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{
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{
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"structure_string": "B1 Te2 As1\n1.0\n0.000000 3.480458 3.480458\n3.480458 0.000000 3.480458\n3.480458 3.480458 0.000000\nB Te As\n1 2 1\ndirect\n0.500000 0.500000 0.500000 B\n0.250000 0.250000 0.250000 Te\n0.750000 0.750000 0.750000 Te\n0.000000 0.000000 0.000000 As\n",
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{
"id": "mp-1351934",
"created_at": "2022-09-04T14:45:10.040802Z",
"structure_string": "Li8 Mn15 Cr1 O32\n1.0\n8.280596 0.000000 0.000000\n-0.079618 8.480141 0.000000\n-4.069126 -4.255071 8.505891\nLi Mn Cr O\n8 15 1 32\ndirect\n0.938044 0.181758 0.877251 Li\n0.437719 0.679502 0.877468 Li\n0.813123 0.068126 0.622656 Li\n0.316821 0.570589 0.618700 Li\n0.680206 0.425798 0.386261 Li\n0.183281 0.929768 0.380205 Li\n0.563165 0.318565 0.122697 Li\n0.064420 0.821413 0.116700 Li\n0.753019 0.749549 0.000544 Mn\n0.998924 0.501867 0.001944 Mn\n0.251082 0.253071 0.997062 Mn\n0.128138 0.871269 0.740596 Mn\n0.627039 0.373817 0.747568 Mn\n0.879944 0.627855 0.744704 Mn\n0.376696 0.125421 0.749436 Mn\n0.248270 0.247880 0.502753 Mn\n0.997789 0.500774 0.497885 Mn\n0.750689 0.747020 0.497076 Mn\n0.497858 0.995512 0.502574 Mn\n0.622146 0.874809 0.252615 Mn\n0.118613 0.370134 0.257408 Mn\n0.371793 0.627458 0.254857 Mn\n0.871409 0.126650 0.257383 Mn\n0.501072 0.001167 0.000644 Cr\n0.269121 0.028753 0.978377 O\n0.498514 0.251734 0.979623 O\n0.768130 0.519233 0.001041 O\n0.004986 0.754501 0.972463 O\n0.612833 0.136143 0.764973 O\n0.401421 0.376394 0.744832 O\n0.111095 0.640817 0.749282 O\n0.895130 0.861596 0.743150 O\n0.140647 0.108876 0.732384 O\n0.370620 0.879999 0.728315 O\n0.648359 0.612541 0.734051 O\n0.877697 0.397390 0.727951 O\n0.261516 0.987380 0.513466 O\n0.756525 0.482597 0.519908 O\n0.478675 0.217930 0.516968 O\n0.983732 0.728549 0.489020 O\n0.019048 0.275259 0.486761 O\n0.521667 0.776371 0.483030 O\n0.238686 0.515254 0.480158 O\n0.739323 0.008932 0.483569 O\n0.852929 0.890535 0.260339 O\n0.352283 0.387208 0.267511 O\n0.628224 0.103159 0.266285 O\n0.127494 0.600776 0.263704 O\n0.600350 0.642887 0.261755 O\n0.392981 0.865720 0.239638 O\n0.888552 0.355228 0.255275 O\n0.102360 0.141717 0.259865 O\n0.999011 0.248823 0.026377 O\n0.730930 0.972471 0.024739 O\n0.501029 0.748076 0.024899 O\n0.223855 0.473706 0.027069 O\n",
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"formula_full": "Li8 Mn15 Cr1 O32",
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{
"id": "mp-1188032",
"created_at": "2022-09-04T14:45:11.792582Z",
"structure_string": "Zr6 Cl2\n1.0\n3.053650 -5.289077 0.000000\n3.053650 5.289077 0.000000\n0.000000 0.000000 5.389189\nZr Cl\n6 2\ndirect\n0.162195 0.324390 0.250000 Zr\n0.675610 0.837805 0.250000 Zr\n0.162195 0.837805 0.250000 Zr\n0.837805 0.675610 0.750000 Zr\n0.324390 0.162195 0.750000 Zr\n0.837805 0.162195 0.750000 Zr\n0.333333 0.666667 0.750000 Cl\n0.666667 0.333333 0.250000 Cl\n",
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{
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"structure_string": "Dy1 In1 Pd2\n1.0\n0.000000 3.402548 3.402548\n3.402548 0.000000 3.402548\n3.402548 3.402548 0.000000\nDy In Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
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{
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"structure_string": "Na6 Ni2 B2 P2 O14\n1.0\n6.752277 0.000000 0.000000\n0.000000 5.161612 0.000000\n0.000000 0.256495 8.884050\nNa Ni B P O\n6 2 2 2 14\ndirect\n0.750000 0.235100 0.915804 Na\n0.993030 0.746871 0.731947 Na\n0.506970 0.746871 0.731947 Na\n0.493030 0.253129 0.268053 Na\n0.006970 0.253129 0.268053 Na\n0.250000 0.764900 0.084196 Na\n0.250000 0.218032 0.657096 Ni\n0.750000 0.781968 0.342904 Ni\n0.250000 0.267220 0.930843 B\n0.750000 0.732780 0.069157 B\n0.750000 0.282575 0.581079 P\n0.250000 0.717425 0.418921 P\n0.750000 0.706166 0.919395 O\n0.250000 0.031274 0.860185 O\n0.250000 0.472001 0.825669 O\n0.934014 0.219238 0.680149 O\n0.565986 0.219238 0.680149 O\n0.750000 0.580576 0.539271 O\n0.250000 0.868312 0.566450 O\n0.750000 0.131688 0.433550 O\n0.250000 0.419424 0.460729 O\n0.434014 0.780762 0.319851 O\n0.065986 0.780762 0.319851 O\n0.750000 0.527999 0.174331 O\n0.750000 0.968726 0.139815 O\n0.250000 0.293834 0.080605 O\n",
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{
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{
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{
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{
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"structure_string": "K8 Eu4 Cl20\n1.0\n8.077234 0.000000 0.000000\n0.000000 8.877026 0.000000\n0.000000 0.000000 13.156022\nK Eu Cl\n8 4 20\ndirect\n0.527460 0.500504 0.824267 K\n0.472540 0.499496 0.175733 K\n0.027460 0.499496 0.675733 K\n0.472540 0.000504 0.175733 K\n0.972540 0.500504 0.324267 K\n0.527460 0.999496 0.824267 K\n0.972540 0.999496 0.324267 K\n0.027460 0.000504 0.675733 K\n0.563839 0.750000 0.502768 Eu\n0.436161 0.250000 0.497232 Eu\n0.063839 0.250000 0.997232 Eu\n0.936161 0.750000 0.002768 Eu\n0.818500 0.750000 0.800290 Cl\n0.181500 0.250000 0.199710 Cl\n0.318500 0.250000 0.699710 Cl\n0.681500 0.750000 0.300290 Cl\n0.352456 0.750000 0.671234 Cl\n0.647544 0.250000 0.328766 Cl\n0.852456 0.250000 0.828766 Cl\n0.147544 0.750000 0.171234 Cl\n0.922339 0.750000 0.507549 Cl\n0.077661 0.250000 0.492451 Cl\n0.422339 0.250000 0.992451 Cl\n0.577661 0.750000 0.007549 Cl\n0.652844 0.035487 0.586020 Cl\n0.347156 0.964513 0.413980 Cl\n0.152844 0.964513 0.913980 Cl\n0.347156 0.535487 0.413980 Cl\n0.847156 0.035487 0.086020 Cl\n0.652844 0.464513 0.586020 Cl\n0.847156 0.464513 0.086020 Cl\n0.152844 0.535487 0.913980 Cl\n",
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"total_magnetization": 23.9980646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.237000Z",
"spacegroup": 62
},
{
"id": "mp-1183674",
"created_at": "2022-09-04T14:45:11.811280Z",
"structure_string": "Cd1 In3\n1.0\n0.000000 3.781097 3.781097\n3.781097 0.000000 3.781097\n3.781097 3.781097 0.000000\nCd In\n1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"In"
],
"chemical_system": "Cd-In",
"density": 7.017033237306035,
"density_atomic": 0.03699785440973481,
"volume": 108.1143775447564,
"volume_molar": 16.276999993857658,
"formula_full": "Cd1 In3",
"formula_reduced": "CdIn3",
"formula_anonymous": "AB3",
"energy": -8.97072911,
"energy_per_atom": -2.2426822775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.97072911,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.343000Z",
"spacegroup": 225
}
]
}