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{
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{
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{
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"created_at": "2022-09-04T14:45:11.811415Z",
"structure_string": "Sr2 Mg1 Os1 O6\n1.0\n-2.807887 2.807887 3.991522\n2.807887 -2.807887 3.991522\n2.807887 2.807887 -3.991521\nSr Mg Os O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Os\n0.778816 0.736316 0.515132 O\n0.221184 0.263684 0.484868 O\n0.736316 0.221184 0.957499 O\n0.263684 0.778816 0.042501 O\n0.243082 0.243082 0.000000 O\n0.756918 0.756918 0.000000 O\n",
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{
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"structure_string": "Zr2 Ir1 Pd1\n1.0\n-4.920524 5.624477 7.929049\n4.920524 -5.624477 7.929049\n4.920524 5.624477 -7.929049\nZr Ir Pd\n2 1 1\ndirect\n0.000000 0.260565 0.260565 Zr\n0.000000 0.739435 0.739435 Zr\n0.000000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Pd\n",
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"volume": 877.7575882489236,
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"formula_full": "Zr2 Ir1 Pd1",
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{
"id": "mp-1226949",
"created_at": "2022-09-04T14:45:15.641721Z",
"structure_string": "Ce2 Ga5 Cu3\n1.0\n4.226216 0.000000 0.000000\n0.000000 4.226216 0.000000\n0.000000 0.000000 10.208635\nCe Ga Cu\n2 5 3\ndirect\n0.500000 0.000000 0.746459 Ce\n0.000000 0.500000 0.253541 Ce\n0.000000 0.500000 0.865098 Ga\n0.500000 0.000000 0.378319 Ga\n0.500000 0.000000 0.134902 Ga\n0.000000 0.500000 0.621681 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 10,
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"formula_full": "Ce2 Ga5 Cu3",
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"formula_anonymous": "A2B3C5",
"energy": -43.56476629,
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{
"id": "mp-1214024",
"created_at": "2022-09-04T14:45:11.874681Z",
"structure_string": "Ca4 Mg4 V4 O20\n1.0\n6.056949 0.000000 0.000000\n0.000000 7.429250 0.000000\n0.000000 0.000000 9.159370\nCa Mg V O\n4 4 4 20\ndirect\n0.473895 0.129397 0.336498 Ca\n0.026105 0.870603 0.836498 Ca\n0.526105 0.629397 0.163502 Ca\n0.973895 0.370603 0.663502 Ca\n0.254206 0.257937 0.995293 Mg\n0.245794 0.742063 0.495293 Mg\n0.745794 0.757937 0.504707 Mg\n0.754206 0.242063 0.004707 Mg\n0.014940 0.380820 0.317771 V\n0.485060 0.619180 0.817771 V\n0.985060 0.880820 0.182229 V\n0.514940 0.119180 0.682229 V\n0.011850 0.064338 0.059732 O\n0.488150 0.935662 0.559732 O\n0.988150 0.564338 0.440268 O\n0.511850 0.435662 0.940268 O\n0.494578 0.113064 0.087488 O\n0.005422 0.886936 0.587488 O\n0.505422 0.613064 0.412512 O\n0.994578 0.386936 0.912512 O\n0.264103 0.152275 0.776684 O\n0.235897 0.847725 0.276684 O\n0.735897 0.652275 0.723316 O\n0.764103 0.347725 0.223316 O\n0.077358 0.208589 0.434866 O\n0.422642 0.791411 0.934866 O\n0.922642 0.708589 0.065134 O\n0.577358 0.291411 0.565134 O\n0.245076 0.391167 0.202023 O\n0.254924 0.608833 0.702023 O\n0.754924 0.891167 0.297977 O\n0.745076 0.108833 0.797977 O\n",
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"formula_full": "Ca4 Mg4 V4 O20",
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{
"id": "mp-759070",
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"structure_string": "Li8 Fe6 P6 O24 F2\n1.0\n8.449884 0.000000 0.000000\n0.000000 8.449884 0.000000\n0.000000 0.000000 8.449884\nLi Fe P O F\n8 6 6 24 2\ndirect\n0.143130 0.143130 0.143130 Li\n0.143130 0.856870 0.856870 Li\n0.356870 0.356870 0.643130 Li\n0.356870 0.643130 0.356870 Li\n0.643130 0.356870 0.356870 Li\n0.643130 0.643130 0.643130 Li\n0.856870 0.143130 0.856870 Li\n0.856870 0.856870 0.143130 Li\n0.000000 0.500000 0.250000 Fe\n0.000000 0.500000 0.750000 Fe\n0.250000 0.000000 0.500000 Fe\n0.500000 0.250000 0.000000 Fe\n0.500000 0.750000 0.000000 Fe\n0.750000 0.000000 0.500000 Fe\n0.000000 0.250000 0.500000 P\n0.000000 0.750000 0.500000 P\n0.250000 0.500000 0.000000 P\n0.500000 0.000000 0.250000 P\n0.500000 0.000000 0.750000 P\n0.750000 0.500000 0.000000 P\n0.115751 0.352899 0.599738 O\n0.115751 0.647101 0.400262 O\n0.099738 0.147101 0.384249 O\n0.099738 0.852899 0.615751 O\n0.147101 0.384249 0.099738 O\n0.147101 0.615751 0.900262 O\n0.352899 0.400262 0.884249 O\n0.352899 0.599738 0.115751 O\n0.400262 0.115751 0.647101 O\n0.400262 0.884249 0.352899 O\n0.384249 0.099738 0.147101 O\n0.384249 0.900262 0.852899 O\n0.615751 0.099738 0.852899 O\n0.615751 0.900262 0.147101 O\n0.599738 0.115751 0.352899 O\n0.599738 0.884249 0.647101 O\n0.647101 0.400262 0.115751 O\n0.647101 0.599738 0.884249 O\n0.852899 0.384249 0.900262 O\n0.852899 0.615751 0.099738 O\n0.900262 0.147101 0.615751 O\n0.900262 0.852899 0.384249 O\n0.884249 0.352899 0.400262 O\n0.884249 0.647101 0.599738 O\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.500000 F\n",
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{
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"structure_string": "Li4 Fe2 Te1 W1 O12\n1.0\n5.412738 -0.011031 -0.009072\n5.996918 9.042976 -0.010744\n5.995790 6.132026 4.209283\nLi Fe Te W O\n4 2 1 1 12\ndirect\n0.292984 0.005421 0.285100 Li\n0.287000 0.492650 0.298710 Li\n0.789485 0.999557 0.787129 Li\n0.786893 0.500220 0.785841 Li\n0.499667 0.000521 0.503559 Fe\n0.505539 0.499532 0.502922 Fe\n0.999142 0.501013 0.998893 Te\n0.004573 0.997978 0.005159 W\n0.373501 0.309131 0.111017 O\n0.230573 0.116003 0.634168 O\n0.123820 0.316124 0.732575 O\n0.879206 0.204631 0.217176 O\n0.367607 0.808610 0.124554 O\n0.734762 0.367921 0.373929 O\n0.221514 0.631138 0.623588 O\n0.633032 0.177914 0.868600 O\n0.112212 0.820110 0.734834 O\n0.871256 0.698046 0.235171 O\n0.737675 0.881366 0.363770 O\n0.620762 0.672117 0.884508 O\n",
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{
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"structure_string": "U2 Ga10 Co1 Ni1\n1.0\n4.248271 0.000000 0.000000\n0.000000 4.248271 0.000000\n0.000000 0.000000 13.617593\nU Ga Co Ni\n2 10 1 1\ndirect\n0.000000 0.000000 0.751165 U\n0.000000 0.000000 0.248835 U\n0.500000 0.000000 0.096099 Ga\n0.500000 0.000000 0.597678 Ga\n0.000000 0.500000 0.096099 Ga\n0.000000 0.500000 0.597678 Ga\n0.500000 0.000000 0.903901 Ga\n0.500000 0.000000 0.402322 Ga\n0.000000 0.500000 0.903901 Ga\n0.000000 0.500000 0.402322 Ga\n0.500000 0.500000 0.750499 Ga\n0.500000 0.500000 0.249501 Ga\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Ni\n",
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{
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"structure_string": "Li4 Mo2 O6\n1.0\n5.252440 0.000000 0.000000\n0.872905 5.186633 0.000000\n2.598813 1.346530 4.372433\nLi Mo O\n4 2 6\ndirect\n0.815418 0.991256 0.850188 Li\n0.184582 0.008744 0.149812 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.840394 0.498012 0.339324 Mo\n0.159606 0.501988 0.660676 Mo\n0.151352 0.727113 0.935083 O\n0.848648 0.272887 0.064917 O\n0.495282 0.734432 0.278785 O\n0.160534 0.252674 0.422198 O\n0.839466 0.747326 0.577802 O\n0.504718 0.265568 0.721215 O\n",
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"structure_string": "U4 P4 O20\n1.0\n3.505083 -4.339447 0.000000\n3.505083 4.339447 0.000000\n0.000000 0.000000 12.767915\nU P O\n4 4 20\ndirect\n0.332391 0.667609 0.425169 U\n0.667609 0.332391 0.574831 U\n0.167609 0.832391 0.925169 U\n0.832391 0.167609 0.074831 U\n0.089559 0.910441 0.637104 P\n0.910441 0.089559 0.362896 P\n0.410441 0.589559 0.137104 P\n0.589559 0.410441 0.862896 P\n0.981209 0.666913 0.577966 O\n0.666913 0.981209 0.422034 O\n0.166913 0.481209 0.077966 O\n0.481209 0.166913 0.922034 O\n0.018791 0.333087 0.422034 O\n0.333087 0.018791 0.577966 O\n0.833087 0.518791 0.922034 O\n0.518791 0.833087 0.077966 O\n0.143289 0.856711 0.751328 O\n0.856711 0.143289 0.248672 O\n0.356711 0.643289 0.251328 O\n0.643289 0.356711 0.748672 O\n0.912200 0.087800 0.627606 O\n0.087800 0.912200 0.372394 O\n0.587800 0.412200 0.127606 O\n0.412200 0.587800 0.872394 O\n0.441968 0.558032 0.585847 O\n0.558032 0.441968 0.414153 O\n0.058032 0.941968 0.085847 O\n0.941968 0.058032 0.914153 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "O-P-U",
"density": 5.968310844699766,
"density_atomic": 0.07209005518218967,
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"formula_full": "U4 P4 O20",
"formula_reduced": "UPO5",
"formula_anonymous": "ABC5",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -241.6375286,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:05.338000Z",
"spacegroup": 64
},
{
"id": "mp-1312206",
"created_at": "2022-09-04T14:45:17.771077Z",
"structure_string": "V4 Fe2 O12\n1.0\n-1.496776 1.306585 5.591830\n6.934715 0.023683 -0.092260\n-0.687719 6.796296 0.072028\nV Fe O\n4 2 12\ndirect\n0.742139 0.614825 0.208795 V\n0.243456 0.790889 0.386590 V\n0.756639 0.209189 0.613490 V\n0.257875 0.385150 0.791096 V\n0.246477 0.910102 0.913657 Fe\n0.753685 0.090055 0.086461 Fe\n0.646650 0.043356 0.807130 O\n0.141130 0.195836 0.960095 O\n0.858464 0.803890 0.039588 O\n0.353766 0.956569 0.192717 O\n0.770819 0.092189 0.384164 O\n0.721774 0.388645 0.093809 O\n0.277978 0.611113 0.906505 O\n0.228796 0.907880 0.615904 O\n0.553528 0.367277 0.648560 O\n0.052000 0.351088 0.628693 O\n0.948220 0.649090 0.371004 O\n0.446605 0.632857 0.351741 O\n",
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"elements": [
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],
"chemical_system": "Fe-O-V",
"density": 3.2146400155634094,
"density_atomic": 0.06866944293031081,
"volume": 262.1253243348326,
"volume_molar": 8.76975333280564,
"formula_full": "V4 Fe2 O12",
"formula_reduced": "V2FeO6",
"formula_anonymous": "AB2C6",
"energy": -152.19554201000005,
"energy_per_atom": -8.455307889444448,
"energy_above_hull": null,
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"energy_uncorrected": -132.63954201,
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"is_magnetic": true,
"total_magnetization": 8.0000021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.769000Z",
"spacegroup": 2
}
]
}