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{
"id": "mp-1104214",
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"structure_string": "Ce1 Mn4 Co8\n1.0\n0.000000 0.000000 4.557716\n-4.193482 4.193482 2.278858\n-4.193482 -4.193482 2.278858\nCe Mn Co\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.357515 0.642485 Co\n0.000000 0.642485 0.357515 Co\n0.642485 0.357515 0.357515 Co\n0.357515 0.642485 0.642485 Co\n0.500000 0.772079 0.227921 Co\n0.500000 0.227921 0.772079 Co\n0.727921 0.772079 0.772079 Co\n0.272079 0.227921 0.227921 Co\n",
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{
"id": "mp-1104215",
"created_at": "2022-09-04T14:42:28.464358Z",
"structure_string": "Ca2 Ni10 H1\n1.0\n-4.927273 0.002579 0.000000\n2.460524 4.390117 0.000000\n0.000000 0.000000 -7.807460\nCa Ni H\n2 10 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.314256 0.628482 0.000000 Ni\n0.685744 0.371518 0.000000 Ni\n0.500000 0.000000 0.756635 Ni\n0.500000 0.500000 0.743679 Ni\n0.000000 0.500000 0.743675 Ni\n0.342545 0.684946 0.500000 Ni\n0.657455 0.315054 0.500000 Ni\n0.500000 0.000000 0.243365 Ni\n0.500000 0.500000 0.256321 Ni\n0.000000 0.500000 0.256325 Ni\n0.500000 0.000000 0.000000 H\n",
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"elements": [
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"density": 6.567035402768218,
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"formula_full": "Ca2 Ni10 H1",
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"updated_at": "2021-11-28T01:35:48.499000Z",
"spacegroup": 65
},
{
"id": "mp-1104216",
"created_at": "2022-09-04T14:42:22.150634Z",
"structure_string": "Pu1 Mo6 Se8\n1.0\n4.873151 -4.801387 0.000000\n4.873151 4.801387 0.000000\n0.142471 0.000000 6.839637\nPu Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Pu\n0.422613 0.236117 0.559994 Mo\n0.236117 0.559994 0.422613 Mo\n0.559994 0.422613 0.236117 Mo\n0.577387 0.763883 0.440006 Mo\n0.763883 0.440006 0.577387 Mo\n0.440006 0.577387 0.763883 Mo\n0.239569 0.239569 0.239569 Se\n0.760431 0.760431 0.760431 Se\n0.374805 0.751693 0.122095 Se\n0.751693 0.122095 0.374805 Se\n0.122095 0.374805 0.751693 Se\n0.625195 0.248307 0.877905 Se\n0.248307 0.877905 0.625195 Se\n0.877905 0.625195 0.248307 Se\n",
"nsites": 15,
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"elements": [
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"density": 7.529612872436288,
"density_atomic": 0.04686532460290216,
"volume": 320.0660643470955,
"volume_molar": 12.84988594664951,
"formula_full": "Pu1 Mo6 Se8",
"formula_reduced": "Pu(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -120.93384507999998,
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"updated_at": "2021-11-28T01:35:41.074000Z",
"spacegroup": 148
},
{
"id": "mp-1104217",
"created_at": "2022-09-04T14:42:49.068525Z",
"structure_string": "Tb1 V4 Fe8\n1.0\n0.000000 0.000000 4.712339\n-4.247175 4.247175 2.356169\n-4.247175 -4.247175 2.356169\nTb V Fe\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.356661 0.643339 V\n0.000000 0.643339 0.356661 V\n0.643339 0.356661 0.356661 V\n0.356661 0.643339 0.643339 V\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.772565 0.227435 Fe\n0.500000 0.227435 0.772565 Fe\n0.727435 0.772565 0.772565 Fe\n0.272565 0.227435 0.227435 Fe\n",
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"elements": [
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"density": 7.906295024268565,
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"volume": 170.0070115093459,
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"formula_full": "Tb1 V4 Fe8",
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"formula_anonymous": "AB4C8",
"energy": -110.25818145,
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"spacegroup": 139
},
{
"id": "mp-1104219",
"created_at": "2022-09-04T14:46:20.554868Z",
"structure_string": "Sm2 Ga4 S8\n1.0\n3.129428 -4.881561 0.000000\n3.129428 4.881561 0.000000\n0.000000 0.000000 10.045226\nSm Ga S\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Sm\n0.500000 0.500000 0.250000 Sm\n0.785469 0.225287 0.500000 Ga\n0.214531 0.774714 0.500000 Ga\n0.774713 0.214531 0.000000 Ga\n0.225287 0.785469 0.000000 Ga\n0.359176 0.217170 0.500000 S\n0.640824 0.782830 0.500000 S\n0.782830 0.640824 0.000000 S\n0.217170 0.359176 0.000000 S\n0.500000 0.000000 0.820278 S\n0.000000 0.500000 0.679722 S\n0.500000 0.000000 0.179722 S\n0.000000 0.500000 0.320278 S\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Ga-S-Sm",
"density": 4.523874516520212,
"density_atomic": 0.04561573146329402,
"volume": 306.9116629482417,
"volume_molar": 13.20189453685706,
"formula_full": "Sm2 Ga4 S8",
"formula_reduced": "Sm(GaS2)2",
"formula_anonymous": "AB2C4",
"energy": -72.80111323,
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"updated_at": "2021-11-28T01:37:28.487000Z",
"spacegroup": 66
},
{
"id": "mp-1104220",
"created_at": "2022-09-04T14:41:17.751950Z",
"structure_string": "K4 Mo2 S2 O6\n1.0\n0.000000 -6.245217 0.000000\n-6.142605 3.122608 2.218871\n-0.012873 0.000000 -7.865535\nK Mo S O\n4 2 2 6\ndirect\n0.492234 0.984468 0.205415 K\n0.507766 0.015532 0.794585 K\n0.173748 0.347495 0.729772 K\n0.826252 0.652505 0.270228 K\n0.150535 0.301071 0.208446 Mo\n0.849465 0.698929 0.791554 Mo\n0.321153 0.642305 0.412469 S\n0.678847 0.357695 0.587531 S\n0.052252 0.104504 0.320253 O\n0.947748 0.895496 0.679747 O\n0.897862 0.267601 0.072072 O\n0.369739 0.267601 0.072072 O\n0.102138 0.732399 0.927928 O\n0.630261 0.732399 0.927928 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "K-Mo-O-S",
"density": 2.796206433463881,
"density_atomic": 0.0463706270402629,
"volume": 301.9152617419647,
"volume_molar": 12.98697288430253,
"formula_full": "K4 Mo2 S2 O6",
"formula_reduced": "K2MoSO3",
"formula_anonymous": "ABC2D3",
"energy": -90.61701299,
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"updated_at": "2021-11-28T01:35:14.550000Z",
"spacegroup": 12
},
{
"id": "mp-1104221",
"created_at": "2022-09-04T14:42:42.833730Z",
"structure_string": "Ho2 Ni8 P4\n1.0\n7.043699 0.000000 0.000000\n0.000000 7.043699 0.000000\n0.000000 0.000000 3.594216\nHo Ni P\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.585898 0.162519 0.500000 Ni\n0.414102 0.837481 0.500000 Ni\n0.085898 0.337481 0.000000 Ni\n0.914102 0.662519 0.000000 Ni\n0.162519 0.585898 0.500000 Ni\n0.837481 0.414102 0.500000 Ni\n0.337481 0.085898 0.000000 Ni\n0.662519 0.914102 0.000000 Ni\n0.719522 0.719522 0.500000 P\n0.280478 0.280478 0.500000 P\n0.219522 0.780478 0.000000 P\n0.780478 0.219522 0.000000 P\n",
"nsites": 14,
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"elements": [
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"Ni",
"P"
],
"chemical_system": "Ho-Ni-P",
"density": 8.597804000671168,
"density_atomic": 0.07850951324172226,
"volume": 178.32233855399818,
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"formula_full": "Ho2 Ni8 P4",
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"formula_anonymous": "AB2C4",
"energy": -88.71670473,
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"updated_at": "2021-11-28T01:35:56.227000Z",
"spacegroup": 136
},
{
"id": "mp-1104222",
"created_at": "2022-09-04T14:41:06.085923Z",
"structure_string": "Y1 Fe12\n1.0\n0.000000 0.000000 4.694658\n-4.234155 4.234155 2.347329\n-4.234155 -4.234155 2.347329\nY Fe\n1 12\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.357789 0.642211 Fe\n0.000000 0.642211 0.357789 Fe\n0.642211 0.357789 0.357789 Fe\n0.357789 0.642211 0.642211 Fe\n0.726533 0.773467 0.773467 Fe\n0.273467 0.226533 0.226533 Fe\n0.500000 0.226533 0.773467 Fe\n0.500000 0.773467 0.226533 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n",
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"density": 7.487720892831424,
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"volume": 168.33230101729703,
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"formula_full": "Y1 Fe12",
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{
"id": "mp-1104224",
"created_at": "2022-09-04T14:45:34.496583Z",
"structure_string": "K4 Pd2 O8\n1.0\n6.836024 0.000000 0.000000\n0.000000 5.440828 0.000000\n0.000000 2.199259 6.964908\nK Pd O\n4 2 8\ndirect\n0.946209 0.827615 0.830397 K\n0.446209 0.172385 0.669603 K\n0.053791 0.172385 0.169603 K\n0.553791 0.827615 0.330397 K\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.432520 0.338546 0.261612 O\n0.932520 0.661454 0.238388 O\n0.567480 0.661454 0.738388 O\n0.067480 0.338546 0.761612 O\n0.673681 0.223960 0.005911 O\n0.173681 0.776040 0.494089 O\n0.326319 0.776040 0.994089 O\n0.826319 0.223960 0.505911 O\n",
"nsites": 14,
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"density": 3.18728621031434,
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"volume": 259.050216623496,
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"formula_full": "K4 Pd2 O8",
"formula_reduced": "K2PdO4",
"formula_anonymous": "AB2C4",
"energy": -68.00007485,
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"spacegroup": 14
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{
"id": "mp-1104225",
"created_at": "2022-09-04T14:43:51.798965Z",
"structure_string": "Lu3 Ga9 Pd2\n1.0\n-2.134760 4.730394 6.205583\n2.134760 -4.730394 6.205583\n2.134760 4.730394 -6.205583\nLu Ga Pd\n3 9 2\ndirect\n0.500000 0.500000 0.000000 Lu\n0.200226 0.200226 0.000000 Lu\n0.799774 0.799774 0.000000 Lu\n0.645792 0.363179 0.282613 Ga\n0.354208 0.636821 0.717387 Ga\n0.080566 0.363179 0.717387 Ga\n0.919434 0.636821 0.282613 Ga\n0.522805 0.155057 0.367747 Ga\n0.477195 0.844943 0.632253 Ga\n0.787310 0.155057 0.632253 Ga\n0.212690 0.844943 0.367747 Ga\n0.000000 0.500000 0.500000 Ga\n0.180998 0.000000 0.180998 Pd\n0.819002 0.000000 0.819002 Pd\n",
"nsites": 14,
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"elements": [
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"density": 9.044232009474248,
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"formula_full": "Lu3 Ga9 Pd2",
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"spacegroup": 71
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{
"id": "mp-1104227",
"created_at": "2022-09-04T14:45:08.724717Z",
"structure_string": "Fe2 Se2 O10\n1.0\n3.193109 4.207803 -1.481587\n3.193109 -4.207803 -1.481587\n-6.441303 0.000000 -4.058565\nFe Se O\n2 2 10\ndirect\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.081457 0.418543 0.250000 Se\n0.918543 0.581457 0.750000 Se\n0.212783 0.321439 0.080064 O\n0.178561 0.287217 0.419936 O\n0.787217 0.678561 0.919936 O\n0.821439 0.712783 0.580064 O\n0.199948 0.767448 0.381291 O\n0.732552 0.300052 0.118709 O\n0.800052 0.232552 0.618709 O\n0.267448 0.699948 0.881291 O\n0.680648 0.819352 0.250000 O\n0.319352 0.180648 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:46:10.549084Z",
"structure_string": "K3 Er1 V2 O8\n1.0\n-3.005760 -5.206458 -0.000133\n-3.006045 5.206622 0.000000\n-0.000167 -0.000096 -7.865709\nK Er V O\n3 1 2 8\ndirect\n0.666611 0.333305 0.293177 K\n0.333389 0.666695 0.706823 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Er\n0.666604 0.333302 0.743694 V\n0.333396 0.666698 0.256306 V\n0.666607 0.333304 0.958523 O\n0.333393 0.666696 0.041477 O\n0.826421 0.652870 0.668117 O\n0.347133 0.173566 0.668118 O\n0.826421 0.173552 0.668117 O\n0.173579 0.347130 0.331883 O\n0.652867 0.826434 0.331882 O\n0.173579 0.826448 0.331883 O\n",
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"volume": 246.20222256569056,
"volume_molar": 10.590460283681692,
"formula_full": "K3 Er1 V2 O8",
"formula_reduced": "K3ErV2O8",
"formula_anonymous": "AB2C3D8",
"energy": -103.93616548,
"energy_per_atom": -7.42401182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.04016548,
"band_gap": 3.4051,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.364000Z",
"spacegroup": 164
}
]
}