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{
"id": "mp-1238799",
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{
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"structure_string": "Fe6 O10 F2\n1.0\n5.541299 0.000000 0.000000\n1.663905 5.303047 0.000000\n2.287158 1.644167 6.628505\nFe O F\n6 10 2\ndirect\n0.319961 0.332827 0.172018 Fe\n0.658368 0.665422 0.332829 Fe\n0.341356 0.350881 0.669709 Fe\n0.669098 0.684397 0.828485 Fe\n0.989760 0.996382 0.489829 Fe\n0.021845 0.975324 0.009317 Fe\n0.345985 0.974804 0.334604 O\n0.027578 0.648060 0.668341 O\n0.768974 0.761662 0.041670 O\n0.433308 0.441082 0.371858 O\n0.235512 0.228214 0.959715 O\n0.570162 0.581685 0.623785 O\n0.884251 0.885440 0.298903 O\n0.643423 0.042594 0.663400 O\n0.962820 0.351495 0.339354 O\n0.319642 0.682382 0.997024 O\n0.102632 0.102224 0.703477 F\n0.705325 0.295127 0.995680 F\n",
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"formula_full": "Fe6 O10 F2",
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},
{
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"structure_string": "U2 Bi1 Te2\n1.0\n3.086559 0.000000 0.000000\n0.000000 3.086559 0.000000\n0.000000 0.000000 17.461568\nU Bi Te\n2 1 2\ndirect\n0.500000 0.500000 0.185795 U\n0.500000 0.500000 0.814205 U\n0.500000 0.500000 0.000000 Bi\n0.500000 0.500000 0.637680 Te\n0.500000 0.500000 0.362320 Te\n",
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"elements": [
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"density": 9.38543903330379,
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"formula_full": "U2 Bi1 Te2",
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},
{
"id": "mp-1207090",
"created_at": "2022-09-04T14:45:55.789686Z",
"structure_string": "Cu1 Sn1 Pd2\n1.0\n4.002297 0.000000 0.000000\n0.000000 4.002297 0.000000\n0.000000 0.000000 3.906032\nCu Sn Pd\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n",
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"formula_full": "Cu1 Sn1 Pd2",
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{
"id": "mp-1001581",
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"structure_string": "Li1 C6\n1.0\n2.161647 -3.744082 0.000000\n2.161647 3.744082 0.000000\n0.000000 0.000000 3.745368\nLi C\n1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.333550 0.500000 C\n0.666450 0.666450 0.500000 C\n0.333550 0.000000 0.500000 C\n0.000000 0.666450 0.500000 C\n0.333550 0.333550 0.500000 C\n0.666450 0.000000 0.500000 C\n",
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"spacegroup": 191
},
{
"id": "mp-1017628",
"created_at": "2022-09-04T14:45:55.800967Z",
"structure_string": "Mg1 Be2 P2\n1.0\n1.823425 -3.158264 0.000000\n1.823425 3.158264 0.000000\n0.000000 0.000000 6.224063\nMg Be P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.375207 Be\n0.333333 0.666667 0.624793 Be\n0.666667 0.333333 0.732747 P\n0.333333 0.666667 0.267253 P\n",
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"density": 2.415443308092115,
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{
"id": "mp-863369",
"created_at": "2022-09-04T14:45:55.773871Z",
"structure_string": "Li8 V4 F18\n1.0\n2.585889 -4.478892 0.000000\n2.585889 4.478892 0.000000\n0.000000 0.000000 13.937391\nLi V F\n8 4 18\ndirect\n0.333333 0.666667 0.178357 Li\n0.666667 0.333333 0.018930 Li\n0.333333 0.666667 0.481070 Li\n0.666667 0.333333 0.321643 Li\n0.333333 0.666667 0.981070 Li\n0.333333 0.666667 0.678357 Li\n0.666667 0.333333 0.518930 Li\n0.666667 0.333333 0.821643 Li\n0.000000 0.000000 0.151740 V\n0.000000 0.000000 0.348260 V\n0.000000 0.000000 0.651740 V\n0.000000 0.000000 0.848260 V\n0.688989 0.688989 0.750000 F\n0.328030 0.976509 0.084632 F\n0.671970 0.648479 0.415368 F\n0.000000 0.688989 0.250000 F\n0.023491 0.671970 0.584632 F\n0.976509 0.648479 0.915368 F\n0.311011 0.311011 0.250000 F\n0.648479 0.976509 0.584632 F\n0.351521 0.328030 0.915368 F\n0.648479 0.671970 0.084632 F\n0.351521 0.023491 0.415368 F\n0.311011 0.000000 0.750000 F\n0.023491 0.351521 0.084632 F\n0.976509 0.328030 0.415368 F\n0.000000 0.311011 0.750000 F\n0.328030 0.351521 0.584632 F\n0.671970 0.023491 0.915368 F\n0.688989 0.000000 0.250000 F\n",
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"formula_full": "Li8 V4 F18",
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{
"id": "mp-1096739",
"created_at": "2022-09-04T14:45:55.790424Z",
"structure_string": "Na1 Sn1 Rh2\n1.0\n-5.278746 5.846501 8.240870\n5.278746 -5.846501 8.240870\n5.278746 5.846501 -8.240870\nNa Sn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Sn\n0.000000 0.270843 0.270843 Rh\n0.000000 0.729157 0.729157 Rh\n",
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{
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"created_at": "2022-09-04T14:45:55.797972Z",
"structure_string": "Rb16 Ga8 Sb16\n1.0\n9.475112 0.000000 0.000000\n0.000000 10.981921 0.000000\n0.000000 0.000000 15.687802\nRb Ga Sb\n16 8 16\ndirect\n0.225952 0.967313 0.482236 Rb\n0.396204 0.966215 0.729250 Rb\n0.103796 0.533785 0.229250 Rb\n0.896204 0.033785 0.770750 Rb\n0.103796 0.966215 0.229250 Rb\n0.603796 0.033785 0.270750 Rb\n0.896204 0.466215 0.770750 Rb\n0.396204 0.533785 0.729250 Rb\n0.725952 0.032687 0.017764 Rb\n0.774048 0.467313 0.517764 Rb\n0.274048 0.532687 0.982236 Rb\n0.774048 0.032687 0.517764 Rb\n0.725952 0.467313 0.017764 Rb\n0.225952 0.532687 0.482236 Rb\n0.603796 0.466215 0.270750 Rb\n0.274048 0.967313 0.982236 Rb\n0.722582 0.750000 0.680788 Ga\n0.222582 0.250000 0.819212 Ga\n0.777418 0.750000 0.180788 Ga\n0.899433 0.750000 0.906543 Ga\n0.399433 0.250000 0.593457 Ga\n0.100567 0.250000 0.093457 Ga\n0.600567 0.750000 0.406543 Ga\n0.277418 0.250000 0.319212 Ga\n0.117305 0.750000 0.804071 Sb\n0.617305 0.250000 0.695929 Sb\n0.882695 0.250000 0.195929 Sb\n0.382695 0.750000 0.304071 Sb\n0.990514 0.750000 0.637388 Sb\n0.490514 0.250000 0.862612 Sb\n0.009486 0.250000 0.362612 Sb\n0.509486 0.750000 0.137388 Sb\n0.643378 0.750000 0.844919 Sb\n0.143378 0.250000 0.655081 Sb\n0.356622 0.250000 0.155081 Sb\n0.856622 0.750000 0.344919 Sb\n0.984348 0.750000 0.065876 Sb\n0.484348 0.250000 0.434124 Sb\n0.015652 0.250000 0.934124 Sb\n0.515652 0.750000 0.565876 Sb\n",
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"formula_full": "Rb16 Ga8 Sb16",
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{
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"created_at": "2022-09-04T14:45:55.801763Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-5.858875 0.000000 0.000000\n-0.212340 -5.903571 0.000000\n1.612714 1.462837 6.059133\nLi Mn Co O\n7 2 3 12\ndirect\n0.165463 0.164226 0.659448 Li\n0.830337 0.335391 0.346425 Li\n0.504677 0.495458 0.994070 Li\n0.165534 0.665362 0.661091 Li\n0.828335 0.842415 0.349718 Li\n0.498987 0.999736 0.991054 Li\n0.665969 0.167322 0.665205 Li\n0.993025 0.998200 0.000863 Mn\n0.996069 0.496413 0.994733 Mn\n0.342103 0.335786 0.334233 Co\n0.665483 0.667210 0.664866 Co\n0.339012 0.838428 0.340303 Co\n0.904633 0.904819 0.686531 O\n0.539187 0.068827 0.323663 O\n0.246881 0.267966 0.011125 O\n0.912814 0.432284 0.682337 O\n0.582272 0.610392 0.350199 O\n0.232007 0.742875 0.017472 O\n0.431489 0.427328 0.639584 O\n0.116637 0.590152 0.319423 O\n0.750998 0.723891 0.986656 O\n0.421613 0.896777 0.643787 O\n0.085994 0.063494 0.325521 O\n0.780483 0.265247 0.011693 O\n",
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{
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"structure_string": "Yb4 As6 Rh7\n1.0\n-4.176171 4.176171 4.176171\n4.176171 -4.176171 4.176171\n4.176171 4.176171 -4.176171\nYb As Rh\n4 6 7\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.500000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.679838 0.000000 0.679838 As\n0.679838 0.679838 0.000000 As\n0.320162 0.320162 0.000000 As\n0.000000 0.679838 0.679838 As\n0.000000 0.320162 0.320162 As\n0.320162 0.000000 0.320162 As\n0.500000 0.750000 0.250000 Rh\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n0.250000 0.500000 0.750000 Rh\n0.000000 0.000000 0.000000 Rh\n0.500000 0.250000 0.750000 Rh\n0.750000 0.500000 0.250000 Rh\n",
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"energy_uncorrected": -101.90657739,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.135000Z",
"spacegroup": 229
},
{
"id": "mp-1186592",
"created_at": "2022-09-04T14:45:55.881936Z",
"structure_string": "Pm1 Ho1 Rh2\n1.0\n0.000000 3.472276 3.472276\n3.472276 0.000000 3.472276\n3.472276 3.472276 0.000000\nPm Ho Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Ho\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Ho",
"Rh"
],
"chemical_system": "Ho-Pm-Rh",
"density": 10.228414368714478,
"density_atomic": 0.04777352421659116,
"volume": 83.72838440524447,
"volume_molar": 12.605602912394277,
"formula_full": "Pm1 Ho1 Rh2",
"formula_reduced": "PmHoRh2",
"formula_anonymous": "ABC2",
"energy": -27.19540381,
"energy_per_atom": -6.7988509525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.19540381,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.34e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.965000Z",
"spacegroup": 225
}
]
}