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{
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{
"id": "mp-864771",
"created_at": "2022-09-04T14:42:16.033906Z",
"structure_string": "Li1 Yb2 Pd1\n1.0\n0.000000 3.589871 3.589871\n3.589871 0.000000 3.589871\n3.589871 3.589871 0.000000\nLi Yb Pd\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 Pd\n",
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{
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},
{
"id": "mp-1066655",
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"structure_string": "K3 Rh1\n1.0\n2.884315 4.869475 0.000000\n-2.884315 4.869475 0.000000\n0.000000 0.350562 6.310031\nK Rh\n3 1\ndirect\n0.000000 0.000000 0.500000 K\n0.338304 0.338304 0.883218 K\n0.661696 0.661696 0.116782 K\n0.000000 0.000000 0.000000 Rh\n",
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"updated_at": "2021-11-28T01:35:41.978000Z",
"spacegroup": 12
},
{
"id": "mp-1097568",
"created_at": "2022-09-04T14:42:55.184767Z",
"structure_string": "Mg1 Zr1 Pt2\n1.0\n-4.972131 5.622512 7.844426\n4.972131 -5.622512 7.844426\n4.972131 5.622512 -7.844426\nMg Zr Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Zr\n0.000000 0.261807 0.261807 Pt\n0.000000 0.738193 0.738193 Pt\n",
"nsites": 4,
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"density": 0.957294049739543,
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"volume": 877.1908950973743,
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"formula_full": "Mg1 Zr1 Pt2",
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"updated_at": "2021-11-28T01:35:56.017000Z",
"spacegroup": 71
},
{
"id": "mp-1028231",
"created_at": "2022-09-04T14:42:16.015062Z",
"structure_string": "Cs1 Ca1 Mg14\n1.0\n6.652464 -0.014054 0.000000\n-3.338403 5.782283 0.000000\n0.000000 0.000000 11.001023\nCs Ca Mg\n1 1 14\ndirect\n0.162008 0.831003 0.125000 Cs\n0.179192 0.339595 0.125000 Ca\n0.157718 0.328858 0.625000 Mg\n0.163053 0.831526 0.625000 Mg\n0.665977 0.330736 0.125000 Mg\n0.671558 0.333437 0.625000 Mg\n0.665977 0.835240 0.125000 Mg\n0.671558 0.838120 0.625000 Mg\n0.342711 0.177361 0.400269 Mg\n0.342711 0.177361 0.849731 Mg\n0.342711 0.665351 0.400269 Mg\n0.342711 0.665351 0.849731 Mg\n0.828826 0.164413 0.377601 Mg\n0.828826 0.164413 0.872399 Mg\n0.817232 0.658617 0.394044 Mg\n0.817232 0.658617 0.855956 Mg\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ca-Cs-Mg",
"density": 2.016489961107504,
"density_atomic": 0.037856030298197015,
"volume": 422.65393053539583,
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"formula_full": "Cs1 Ca1 Mg14",
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"updated_at": "2021-11-28T01:35:40.898000Z",
"spacegroup": 38
},
{
"id": "mp-1189748",
"created_at": "2022-09-04T14:42:16.034613Z",
"structure_string": "Lu8 Te12\n1.0\n0.000000 6.051077 12.898720\n4.291162 0.000000 12.898720\n4.291162 6.051077 0.000000\nLu Te\n8 12\ndirect\n0.332811 0.332811 0.167189 Lu\n0.167189 0.167189 0.332811 Lu\n0.917189 0.917189 0.082811 Lu\n0.082811 0.082811 0.917189 Lu\n0.000022 0.000022 0.499978 Lu\n0.499978 0.499978 0.000022 Lu\n0.249978 0.249978 0.750022 Lu\n0.750022 0.750022 0.249978 Lu\n0.996922 0.503078 0.503078 Te\n0.503078 0.996922 0.996922 Te\n0.253078 0.746922 0.746922 Te\n0.746922 0.253078 0.253078 Te\n0.666161 0.168050 0.832803 Te\n0.832803 0.332986 0.666161 Te\n0.332986 0.832803 0.168050 Te\n0.168050 0.666161 0.332986 Te\n0.583839 0.081950 0.417197 Te\n0.417197 0.917014 0.583839 Te\n0.917014 0.417197 0.081950 Te\n0.081950 0.583839 0.917014 Te\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Lu-Te",
"density": 7.265595774813128,
"density_atomic": 0.029856974342876486,
"volume": 669.8602400337246,
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"formula_full": "Lu8 Te12",
"formula_reduced": "Lu2Te3",
"formula_anonymous": "A2B3",
"energy": -105.77593178,
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"updated_at": "2021-11-28T01:35:43.248000Z",
"spacegroup": 70
},
{
"id": "mp-29525",
"created_at": "2022-09-04T14:42:16.103207Z",
"structure_string": "Rb12 Bi4 O12\n1.0\n8.971401 0.000000 0.000000\n0.000000 8.971401 0.000000\n0.000000 0.000000 8.971401\nRb Bi O\n12 4 12\ndirect\n0.284396 0.284396 0.284396 Rb\n0.215604 0.715604 0.784396 Rb\n0.784396 0.215604 0.715604 Rb\n0.715604 0.784396 0.215604 Rb\n0.710206 0.210206 0.289794 Rb\n0.789794 0.789794 0.789794 Rb\n0.978918 0.521082 0.478918 Rb\n0.521082 0.478918 0.978918 Rb\n0.478918 0.978918 0.521082 Rb\n0.021082 0.021082 0.021082 Rb\n0.210206 0.289794 0.710206 Rb\n0.289794 0.710206 0.210206 Rb\n0.486194 0.013806 0.986194 Bi\n0.013806 0.986194 0.486194 Bi\n0.986194 0.486194 0.013806 Bi\n0.513806 0.513806 0.513806 Bi\n0.438919 0.003524 0.215100 O\n0.938919 0.496476 0.784900 O\n0.561081 0.503524 0.284900 O\n0.496476 0.784900 0.938919 O\n0.003524 0.215100 0.438919 O\n0.215100 0.438919 0.003524 O\n0.503524 0.284900 0.561081 O\n0.996476 0.715100 0.061081 O\n0.715100 0.061081 0.996476 O\n0.061081 0.996476 0.715100 O\n0.284900 0.561081 0.503524 O\n0.784900 0.938919 0.496476 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Bi-O-Rb",
"density": 4.722466863456393,
"density_atomic": 0.038777269435232825,
"volume": 722.0725029844249,
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"formula_full": "Rb12 Bi4 O12",
"formula_reduced": "Rb3BiO3",
"formula_anonymous": "AB3C3",
"energy": -132.09556229,
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{
"id": "mp-1200931",
"created_at": "2022-09-04T14:42:16.104284Z",
"structure_string": "Al4 Bi8 Te8 Br4 Cl16\n1.0\n4.349357 10.813277 0.000000\n-4.349357 10.813277 0.000000\n0.000000 2.171562 13.605982\nAl Bi Te Br Cl\n4 8 8 4 16\ndirect\n0.610193 0.855662 0.826538 Al\n0.144338 0.389807 0.673462 Al\n0.389807 0.144338 0.173462 Al\n0.855662 0.610193 0.326538 Al\n0.688404 0.444740 0.889608 Bi\n0.555260 0.311596 0.610392 Bi\n0.311596 0.555260 0.110392 Bi\n0.444740 0.688404 0.389608 Bi\n0.810975 0.066952 0.110809 Bi\n0.933048 0.189025 0.389191 Bi\n0.189025 0.933048 0.889191 Bi\n0.066952 0.810975 0.610809 Bi\n0.554824 0.301103 0.959902 Te\n0.698897 0.445176 0.540098 Te\n0.445176 0.698897 0.040098 Te\n0.301103 0.554824 0.459902 Te\n0.954442 0.201065 0.034837 Te\n0.798935 0.045558 0.465163 Te\n0.045558 0.798935 0.965163 Te\n0.201065 0.954442 0.534837 Te\n0.124633 0.875367 0.250000 Br\n0.875367 0.124633 0.750000 Br\n0.625376 0.374624 0.250000 Br\n0.374624 0.625376 0.750000 Br\n0.792551 0.635725 0.918338 Cl\n0.364275 0.207449 0.581662 Cl\n0.207449 0.364275 0.081662 Cl\n0.635725 0.792551 0.418338 Cl\n0.374397 0.040348 0.908369 Cl\n0.959652 0.625603 0.591631 Cl\n0.625603 0.959652 0.091631 Cl\n0.040348 0.374397 0.408369 Cl\n0.557934 0.783162 0.719618 Cl\n0.216838 0.442066 0.780382 Cl\n0.442066 0.216838 0.280382 Cl\n0.783162 0.557934 0.219618 Cl\n0.703241 0.960349 0.769340 Cl\n0.039651 0.296759 0.730660 Cl\n0.296759 0.039651 0.230660 Cl\n0.960349 0.703241 0.269340 Cl\n",
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"formula_full": "Al4 Bi8 Te8 Br4 Cl16",
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{
"id": "mp-676779",
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"structure_string": "Na1 Ho2 F7\n1.0\n4.055527 0.000000 0.000000\n-1.521549 -3.783033 0.000000\n-0.282885 0.093014 -9.231586\nNa Ho F\n1 2 7\ndirect\n0.986611 0.004457 0.008165 Na\n0.389058 0.636646 0.676713 Ho\n0.656068 0.275807 0.339052 Ho\n0.334890 0.702214 0.902182 F\n0.384703 0.127983 0.569814 F\n0.894151 0.613988 0.561939 F\n0.919637 0.110149 0.755084 F\n0.041192 0.019877 0.280526 F\n0.396741 0.664496 0.374038 F\n0.663615 0.349716 0.115820 F\n",
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{
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"structure_string": "Al1 Ge1 Ru2\n1.0\n0.000000 3.012986 3.012986\n3.012986 0.000000 3.012986\n3.012986 3.012986 0.000000\nAl Ge Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Ge\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"formula_full": "Al1 Ge1 Ru2",
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{
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"structure_string": "Ho4 Ge8 Pd1\n1.0\n0.000000 0.000000 4.004749\n4.097014 0.000000 0.000000\n0.000000 16.524213 0.000000\nHo Ge Pd\n4 8 1\ndirect\n0.250000 0.000000 0.096342 Ho\n0.250000 0.500000 0.608862 Ho\n0.750000 0.500000 0.400282 Ho\n0.750000 0.000000 0.892912 Ho\n0.250000 0.000000 0.467587 Ge\n0.250000 0.500000 0.944323 Ge\n0.750000 0.500000 0.046061 Ge\n0.750000 0.000000 0.565040 Ge\n0.250000 0.500000 0.228767 Ge\n0.250000 0.000000 0.747504 Ge\n0.750000 0.000000 0.227854 Ge\n0.750000 0.500000 0.754753 Ge\n0.250000 0.000000 0.319715 Pd\n",
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{
"id": "mp-1041485",
"created_at": "2022-09-04T14:42:16.155202Z",
"structure_string": "Mg2 Ag4 O8\n1.0\n-3.257548 3.360113 3.991748\n3.257548 -3.360113 3.991748\n3.257548 3.360113 -3.991748\nMg Ag O\n2 4 8\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.598795 0.848795 0.750000 Ag\n0.401205 0.151205 0.250000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.795536 0.243913 0.551623 O\n0.264044 0.719967 0.955923 O\n0.192290 0.243913 0.948377 O\n0.264044 0.308121 0.544077 O\n0.735956 0.691879 0.455923 O\n0.735956 0.280033 0.044077 O\n0.807710 0.756087 0.051623 O\n0.204464 0.756087 0.448377 O\n",
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"volume": 174.77037349131245,
"volume_molar": 7.517798498874688,
"formula_full": "Mg2 Ag4 O8",
"formula_reduced": "Mg(AgO2)2",
"formula_anonymous": "AB2C4",
"energy": -68.7096911,
"energy_per_atom": -4.907835078571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.21369109999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.855000Z",
"spacegroup": 74
}
]
}