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{
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{
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{
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"formula_full": "Er1 Pt5",
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{
"id": "mp-1233369",
"created_at": "2022-09-04T14:46:39.754730Z",
"structure_string": "Mg1 V12 Zn6 O24\n1.0\n6.203422 -0.089619 -0.031371\n3.023141 5.199767 -0.010908\n9.146347 5.124801 14.783637\nMg V Zn O\n1 12 6 24\ndirect\n0.499274 0.004448 0.665543 Mg\n0.002232 0.497806 0.166982 V\n0.498621 0.498137 0.166774 V\n0.012070 0.489090 0.503842 V\n0.499182 0.002544 0.166522 V\n0.504500 0.500384 0.331944 V\n0.527905 0.493880 0.493407 V\n0.992407 0.503483 0.831721 V\n0.527998 0.000396 0.493184 V\n0.469809 0.001227 0.838762 V\n0.512402 0.503592 0.661790 V\n0.469936 0.513864 0.839248 V\n0.857952 0.879131 0.959095 V\n0.108376 0.126451 0.046718 Zn\n0.138385 0.120445 0.374255 Zn\n0.488688 0.500643 0.002565 Zn\n0.028291 0.146436 0.725910 Zn\n0.887823 0.872642 0.288803 Zn\n0.969498 0.834961 0.617988 Zn\n0.249094 0.248630 0.093457 O\n0.259682 0.258599 0.241209 O\n0.249884 0.721817 0.093095 O\n0.713011 0.254461 0.091539 O\n0.288865 0.734032 0.248501 O\n0.269396 0.256766 0.422110 O\n0.741601 0.281327 0.245009 O\n0.740802 0.742087 0.090836 O\n0.268343 0.709156 0.424206 O\n0.284493 0.240342 0.578515 O\n0.741058 0.737862 0.246483 O\n0.734048 0.260788 0.414733 O\n0.329707 0.739383 0.565707 O\n0.247961 0.265724 0.745539 O\n0.756585 0.248662 0.579823 O\n0.766630 0.730652 0.425138 O\n0.226852 0.284886 0.908296 O\n0.254403 0.754999 0.746254 O\n0.756758 0.756277 0.579833 O\n0.669523 0.278499 0.761970 O\n0.241883 0.743992 0.919316 O\n0.730720 0.750157 0.752023 O\n0.738196 0.276322 0.910184 O\n0.745149 0.745439 0.909023 O\n",
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"formula_full": "Mg1 V12 Zn6 O24",
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{
"id": "mp-1187270",
"created_at": "2022-09-04T14:46:39.771812Z",
"structure_string": "Tb2 Zn1 Ir1\n1.0\n0.000000 3.499204 3.499204\n3.499204 0.000000 3.499204\n3.499204 3.499204 0.000000\nTb Zn Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.750000 Tb\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ir\n",
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"elements": [
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"density": 11.151648189214438,
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"volume": 85.6915073049273,
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"formula_full": "Tb2 Zn1 Ir1",
"formula_reduced": "Tb2ZnIr",
"formula_anonymous": "ABC2",
"energy": -21.84607842,
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"updated_at": "2021-11-28T01:37:49.889000Z",
"spacegroup": 225
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{
"id": "mp-1217905",
"created_at": "2022-09-04T14:46:39.779573Z",
"structure_string": "Ta1 Nb1 V1\n1.0\n0.000000 2.335599 6.645672\n1.621114 0.000000 6.645672\n1.621114 2.335599 0.000000\nTa Nb V\n1 1 1\ndirect\n0.325526 0.325526 0.674474 Ta\n0.007668 0.007668 0.992332 Nb\n0.666805 0.666805 0.333195 V\n",
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"density": 10.717135292914776,
"density_atomic": 0.05961293703483101,
"volume": 50.32464678341786,
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"formula_full": "Ta1 Nb1 V1",
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"formula_anonymous": "ABC",
"energy": -30.90538165,
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{
"id": "mp-861478",
"created_at": "2022-09-04T14:46:39.598079Z",
"structure_string": "Li4 Mn3 Nb1 P4 O16\n1.0\n6.230681 0.000000 0.000000\n0.000000 4.790349 0.000000\n0.000000 0.002199 10.666671\nLi Mn Nb P O\n4 3 1 4 16\ndirect\n0.248537 0.999997 0.002086 Li\n0.751463 0.999997 0.002086 Li\n0.746947 0.500903 0.500668 Li\n0.253053 0.500903 0.500668 Li\n0.000000 0.028172 0.280599 Mn\n0.000000 0.476155 0.780599 Mn\n0.500000 0.528479 0.218581 Mn\n0.500000 0.972167 0.723096 Nb\n0.500000 0.090808 0.405172 P\n0.500000 0.411601 0.910757 P\n0.000000 0.590160 0.092105 P\n0.000000 0.906839 0.589087 P\n0.500000 0.214768 0.540333 O\n0.300575 0.222916 0.336744 O\n0.699425 0.222916 0.336744 O\n0.000000 0.227513 0.597063 O\n0.000000 0.269172 0.096423 O\n0.297797 0.282949 0.842071 O\n0.702203 0.282949 0.842071 O\n0.500000 0.285852 0.044969 O\n0.000000 0.711298 0.956216 O\n0.800715 0.722332 0.160523 O\n0.199285 0.722332 0.160523 O\n0.500000 0.732743 0.911508 O\n0.500000 0.770023 0.401365 O\n0.803861 0.767425 0.657452 O\n0.196139 0.767425 0.657452 O\n0.000000 0.791206 0.453038 O\n",
"nsites": 28,
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"formula_full": "Li4 Mn3 Nb1 P4 O16",
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"spacegroup": 6
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{
"id": "mp-1046917",
"created_at": "2022-09-04T14:46:39.642118Z",
"structure_string": "Zn2 W4 O8\n1.0\n0.000000 4.528132 4.528132\n4.528132 0.000000 4.528132\n4.528132 4.528132 0.000000\nZn W O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.125000 0.125000 0.125000 W\n0.625000 0.125000 0.125000 W\n0.125000 0.625000 0.125000 W\n0.125000 0.125000 0.625000 W\n0.353479 0.882174 0.882174 O\n0.882174 0.353479 0.882174 O\n0.882174 0.882174 0.353479 O\n0.367826 0.367826 0.367826 O\n0.367826 0.367826 0.896521 O\n0.367826 0.896521 0.367826 O\n0.882174 0.882174 0.882174 O\n0.896521 0.367826 0.367826 O\n",
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{
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"structure_string": "Sr2 Mg12 Sb2\n1.0\n5.429959 0.000000 0.000000\n0.000000 6.450936 0.000000\n0.000000 0.000000 11.953362\nSr Mg Sb\n2 12 2\ndirect\n0.500000 0.500000 0.670799 Sr\n0.500000 0.000000 0.170799 Sr\n0.500000 0.748410 0.918785 Mg\n0.500000 0.251590 0.918785 Mg\n0.000000 0.241624 0.575777 Mg\n0.000000 0.758376 0.575777 Mg\n0.000000 0.500000 0.843097 Mg\n0.000000 0.000000 0.835654 Mg\n0.500000 0.248410 0.418785 Mg\n0.500000 0.751590 0.418785 Mg\n0.000000 0.741624 0.075777 Mg\n0.000000 0.258376 0.075777 Mg\n0.000000 0.000000 0.343097 Mg\n0.000000 0.500000 0.335654 Mg\n0.500000 0.000000 0.661321 Sb\n0.500000 0.500000 0.161321 Sb\n",
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"density": 2.817441589656105,
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"volume": 418.70616520499465,
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"formula_full": "Sr2 Mg12 Sb2",
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{
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{
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{
"id": "mp-771853",
"created_at": "2022-09-04T14:46:39.804458Z",
"structure_string": "Mn3 Nb2 Cr3 O16\n1.0\n5.912733 0.000000 0.000000\n-2.921563 5.142072 0.000000\n-0.076561 -0.046855 9.304827\nMn Nb Cr O\n3 2 3 16\ndirect\n0.341854 0.171302 0.211350 Mn\n0.170477 0.338255 0.714387 Mn\n0.170673 0.832579 0.714352 Mn\n0.667204 0.335550 0.500385 Nb\n0.338613 0.669828 0.998983 Nb\n0.836833 0.175663 0.220666 Cr\n0.831939 0.662397 0.211441 Cr\n0.663345 0.831941 0.714232 Cr\n0.835172 0.170550 0.598570 O\n0.952401 0.467957 0.338151 O\n0.662517 0.322122 0.109044 O\n0.004749 0.011347 0.302178 O\n0.011003 0.005739 0.809645 O\n0.835913 0.664972 0.597802 O\n0.519117 0.043534 0.333055 O\n0.515185 0.468774 0.333539 O\n0.664430 0.836065 0.097318 O\n0.334532 0.166490 0.600644 O\n0.469298 0.513839 0.835171 O\n0.468543 0.954947 0.835221 O\n0.322768 0.661054 0.609720 O\n0.170005 0.339342 0.100315 O\n0.041470 0.521452 0.829909 O\n0.171955 0.834103 0.099641 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Nb",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-Nb-O",
"density": 4.476250270612593,
"density_atomic": 0.08483528385106934,
"volume": 282.9011575199378,
"volume_molar": 7.0986274656333235,
"formula_full": "Mn3 Nb2 Cr3 O16",
"formula_reduced": "Mn3Nb2Cr3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -209.794604,
"energy_per_atom": -8.741441833333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.801604,
"band_gap": 0.5131000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9999208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.670000Z",
"spacegroup": 1
}
]
}