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{
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"structure_string": "Cs4 Si4 Bi4 S16\n1.0\n7.127329 0.000000 0.000000\n0.000000 9.497519 0.000000\n0.000000 4.069077 12.458107\nCs Si Bi S\n4 4 4 16\ndirect\n0.260679 0.426749 0.395215 Cs\n0.760679 0.573251 0.104785 Cs\n0.739321 0.573251 0.604785 Cs\n0.239321 0.426749 0.895215 Cs\n0.764705 0.175991 0.346621 Si\n0.264705 0.824009 0.153379 Si\n0.235295 0.824009 0.653379 Si\n0.735295 0.175991 0.846621 Si\n0.152709 0.945720 0.370662 Bi\n0.652709 0.054280 0.129338 Bi\n0.847291 0.054280 0.629338 Bi\n0.347291 0.945720 0.870662 Bi\n0.991037 0.209126 0.757396 S\n0.794026 0.943545 0.441637 S\n0.510006 0.213809 0.735781 S\n0.705974 0.943545 0.941637 S\n0.768693 0.306194 0.452295 S\n0.008963 0.790874 0.242604 S\n0.268693 0.693806 0.047705 S\n0.205974 0.056455 0.558363 S\n0.731307 0.306194 0.952295 S\n0.489994 0.786191 0.264219 S\n0.010006 0.786191 0.764219 S\n0.231307 0.693806 0.547705 S\n0.508963 0.209126 0.257396 S\n0.989994 0.213809 0.235781 S\n0.491037 0.790874 0.742604 S\n0.294026 0.056455 0.058363 S\n",
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{
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"volume": 269.2858011679979,
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"formula_full": "Ca1 Mn6 O4 F8",
"formula_reduced": "CaMn6(OF2)4",
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},
{
"id": "mp-1034202",
"created_at": "2022-09-04T14:40:19.410923Z",
"structure_string": "Hf1 Mg14 Sn1 O16\n1.0\n8.800296 0.000000 -0.000000\n0.000000 8.849344 0.000000\n-0.000000 0.000000 4.418057\nHf Mg Sn O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Hf\n0.500000 -0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.249965 0.500000 Mg\n0.000000 0.750035 0.500000 Mg\n0.500000 0.250031 0.500000 Mg\n0.500000 0.749969 0.500000 Mg\n0.261267 -0.000000 0.500000 Mg\n0.258119 0.500000 0.500000 Mg\n0.738733 -0.000000 0.500000 Mg\n0.741881 0.500000 0.500000 Mg\n0.261438 0.248209 0.000000 Mg\n0.261438 0.751791 0.000000 Mg\n0.738562 0.248209 -0.000000 Mg\n0.738562 0.751791 -0.000000 Mg\n0.000000 -0.000000 0.000000 Sn\n0.274569 -0.000000 0.000000 O\n0.255006 0.500000 0.000000 O\n0.725431 -0.000000 -0.000000 O\n0.744994 0.500000 0.000000 O\n0.248614 0.248495 0.500000 O\n0.248614 0.751505 0.500000 O\n0.751386 0.248495 0.500000 O\n0.751386 0.751505 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.266135 0.000000 O\n0.000000 0.733865 0.000000 O\n0.500000 0.254734 -0.000000 O\n0.500000 0.745266 0.000000 O\n",
"nsites": 32,
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"elements": [
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"volume": 344.06434728478695,
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"formula_full": "Hf1 Mg14 Sn1 O16",
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"energy": -203.30388899,
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"spacegroup": 47
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{
"id": "mp-631637",
"created_at": "2022-09-04T14:40:14.830451Z",
"structure_string": "Mg2 Pb1 W1\n1.0\n0.000000 3.446583 3.446583\n3.446583 0.000000 3.446583\n3.446583 3.446583 0.000000\nMg Pb W\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Pb\n0.000000 0.000000 0.000000 W\n",
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"density": 8.91579254440127,
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"formula_full": "Mg2 Pb1 W1",
"formula_reduced": "Mg2PbW",
"formula_anonymous": "ABC2",
"energy": -16.78488827,
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"updated_at": "2021-11-28T01:34:53.250000Z",
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{
"id": "mp-1209447",
"created_at": "2022-09-04T14:40:23.760248Z",
"structure_string": "Rb8 Gd4 Cl20\n1.0\n8.332958 0.000000 0.000000\n0.000000 8.849022 0.000000\n0.000000 0.000000 13.505792\nRb Gd Cl\n8 4 20\ndirect\n0.947295 0.005515 0.828069 Rb\n0.052705 0.994485 0.171931 Rb\n0.447295 0.994485 0.671931 Rb\n0.052705 0.505515 0.171931 Rb\n0.552705 0.005515 0.328069 Rb\n0.947295 0.494485 0.828069 Rb\n0.552705 0.494485 0.328069 Rb\n0.447295 0.505515 0.671931 Rb\n0.930194 0.750000 0.502684 Gd\n0.069806 0.250000 0.497316 Gd\n0.430194 0.250000 0.997316 Gd\n0.569806 0.750000 0.002684 Gd\n0.113601 0.750000 0.668878 Cl\n0.886399 0.250000 0.331122 Cl\n0.613601 0.250000 0.831122 Cl\n0.386399 0.750000 0.168878 Cl\n0.843392 0.041102 0.570814 Cl\n0.156608 0.958898 0.429186 Cl\n0.343392 0.958898 0.929186 Cl\n0.156608 0.541102 0.429186 Cl\n0.656608 0.041102 0.070814 Cl\n0.843392 0.458898 0.570814 Cl\n0.656608 0.458898 0.070814 Cl\n0.343392 0.541102 0.929186 Cl\n0.600096 0.750000 0.511960 Cl\n0.399904 0.250000 0.488040 Cl\n0.100096 0.250000 0.988040 Cl\n0.899904 0.750000 0.011960 Cl\n0.653695 0.750000 0.807757 Cl\n0.346305 0.250000 0.192243 Cl\n0.153695 0.250000 0.692243 Cl\n0.846305 0.750000 0.307757 Cl\n",
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"formula_full": "Rb8 Gd4 Cl20",
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"spacegroup": 62
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{
"id": "mp-1080783",
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"structure_string": "Ho2 Fe2 Ge4\n1.0\n2.061224 -8.290813 0.000000\n2.061224 8.290813 0.000000\n0.000000 0.000000 4.205243\nHo Fe Ge\n2 2 4\ndirect\n0.891706 0.108294 0.250000 Ho\n0.108294 0.891706 0.750000 Ho\n0.681038 0.318962 0.250000 Fe\n0.318962 0.681038 0.750000 Fe\n0.544866 0.455134 0.250000 Ge\n0.455134 0.544866 0.750000 Ge\n0.251656 0.748344 0.250000 Ge\n0.748344 0.251656 0.750000 Ge\n",
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"formula_full": "Ho2 Fe2 Ge4",
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"spacegroup": 63
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{
"id": "mp-1518145",
"created_at": "2022-09-04T14:40:12.940847Z",
"structure_string": "Sr1 Eu1 Zr1 Sb1 O6\n1.0\n-0.000000 -4.211937 -4.211937\n4.211937 -0.000000 -4.211937\n4.211937 -4.211937 -0.000000\nSr Eu Zr Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 -0.000000 Sb\n0.748754 0.251246 0.251246 O\n0.251246 0.748754 0.748754 O\n0.748754 0.251246 0.748754 O\n0.251246 0.748754 0.251246 O\n0.748754 0.748754 0.251246 O\n0.251246 0.251246 0.748754 O\n",
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"formula_full": "Sr1 Eu1 Zr1 Sb1 O6",
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{
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"created_at": "2022-09-04T14:40:18.841967Z",
"structure_string": "Rb1 Li1 Mn3 O4\n1.0\n1.798847 5.966127 0.000000\n-1.798847 5.966127 0.000000\n0.000000 5.765322 6.133657\nRb Li Mn O\n1 1 3 4\ndirect\n0.008835 0.008835 0.996055 Rb\n0.818546 0.818546 0.809674 Li\n0.199811 0.199811 0.156788 Mn\n0.367787 0.367787 0.467902 Mn\n0.621193 0.621193 0.556862 Mn\n0.228522 0.228522 0.375972 O\n0.598433 0.598433 0.183197 O\n0.391654 0.391654 0.822537 O\n0.765217 0.765217 0.631015 O\n",
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"formula_full": "Rb1 Li1 Mn3 O4",
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{
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"structure_string": "Zn6 Mo6 O24\n1.0\n7.081664 0.000000 0.000000\n-1.742318 8.318979 0.000000\n-2.861659 -1.844404 9.303721\nZn Mo O\n6 6 24\ndirect\n0.252288 0.693611 0.910225 Zn\n0.747712 0.306389 0.089775 Zn\n0.533727 0.698810 0.485481 Zn\n0.466273 0.301190 0.514519 Zn\n0.967923 0.884093 0.712522 Zn\n0.032077 0.115907 0.287478 Zn\n0.504700 0.986879 0.756596 Mo\n0.495300 0.013121 0.243404 Mo\n0.699246 0.602131 0.838802 Mo\n0.300754 0.397869 0.161198 Mo\n0.978774 0.707569 0.374184 Mo\n0.021226 0.292431 0.625816 Mo\n0.264044 0.866675 0.765590 O\n0.735956 0.133325 0.234410 O\n0.555842 0.709659 0.919815 O\n0.444158 0.290341 0.080185 O\n0.555171 0.517831 0.649997 O\n0.444829 0.482169 0.350003 O\n0.552670 0.870327 0.354055 O\n0.447330 0.129673 0.645945 O\n0.661098 0.097452 0.927907 O\n0.338902 0.902548 0.072093 O\n0.648061 0.859791 0.681134 O\n0.351939 0.140209 0.318866 O\n0.022012 0.121122 0.715557 O\n0.977988 0.878878 0.284443 O\n0.048715 0.267995 0.143938 O\n0.951285 0.732005 0.856062 O\n0.148452 0.477938 0.753201 O\n0.851548 0.522062 0.246799 O\n0.143008 0.268068 0.485609 O\n0.856992 0.731932 0.514391 O\n0.254995 0.559764 0.071335 O\n0.745005 0.440236 0.928665 O\n0.236111 0.707736 0.461081 O\n0.763889 0.292264 0.538919 O\n",
"nsites": 36,
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"formula_full": "Zn6 Mo6 O24",
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{
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"structure_string": "Sc2 Mn1 C1\n1.0\n0.000000 2.958773 2.958773\n2.958773 0.000000 2.958773\n2.958773 2.958773 0.000000\nSc Mn C\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Sc\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 C\n",
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{
"id": "mp-25838",
"created_at": "2022-09-04T14:40:23.103376Z",
"structure_string": "Li2 Cr4 P6 O24\n1.0\n7.311860 -4.245425 0.000000\n7.311860 4.245425 0.000000\n4.846875 0.000000 6.927824\nLi Cr P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.639722 0.639722 0.639722 Cr\n0.139722 0.139722 0.139722 Cr\n0.360278 0.360278 0.360278 Cr\n0.860278 0.860278 0.860278 Cr\n0.461698 0.750000 0.038302 P\n0.961698 0.538302 0.250000 P\n0.038302 0.461698 0.750000 P\n0.750000 0.038302 0.461698 P\n0.250000 0.961698 0.538302 P\n0.538302 0.250000 0.961698 P\n0.233747 0.443211 0.581966 O\n0.692527 0.874103 0.497849 O\n0.443211 0.581966 0.233747 O\n0.943211 0.733747 0.081966 O\n0.192527 0.997849 0.374103 O\n0.581966 0.233747 0.443211 O\n0.374103 0.192527 0.997849 O\n0.874103 0.497849 0.692527 O\n0.125897 0.502151 0.307473 O\n0.625897 0.807473 0.002151 O\n0.418034 0.766253 0.556789 O\n0.918034 0.056789 0.266253 O\n0.307473 0.125897 0.502151 O\n0.807473 0.002151 0.625897 O\n0.556789 0.418034 0.766253 O\n0.056789 0.266253 0.918034 O\n0.502151 0.307473 0.125897 O\n0.266253 0.918034 0.056789 O\n0.002151 0.625897 0.807473 O\n0.733747 0.081966 0.943211 O\n0.766253 0.556789 0.418034 O\n0.081966 0.943211 0.733747 O\n0.497849 0.692527 0.874103 O\n0.997849 0.374103 0.192527 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.0565456243022973,
"density_atomic": 0.08370022370568636,
"volume": 430.1063773328274,
"volume_molar": 7.1948920724221095,
"formula_full": "Li2 Cr4 P6 O24",
"formula_reduced": "LiCr2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -282.0716801,
"energy_per_atom": -7.835324447222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.5876801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0007362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.268000Z",
"spacegroup": 167
},
{
"id": "mp-1207116",
"created_at": "2022-09-04T14:40:19.638390Z",
"structure_string": "Sr2 Pr1 Ta1 O6\n1.0\n0.000000 4.317314 4.317314\n4.317314 0.000000 4.317314\n4.317314 4.317314 0.000000\nSr Pr Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ta\n0.768696 0.231304 0.231304 O\n0.231304 0.768696 0.768696 O\n0.231304 0.768696 0.231304 O\n0.768696 0.231304 0.768696 O\n0.231304 0.231304 0.768696 O\n0.768696 0.768696 0.231304 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Pr",
"Ta",
"O"
],
"chemical_system": "O-Pr-Sr-Ta",
"density": 6.119278340868598,
"density_atomic": 0.06213396889596006,
"volume": 160.9425597251715,
"volume_molar": 9.692187489396895,
"formula_full": "Sr2 Pr1 Ta1 O6",
"formula_reduced": "Sr2PrTaO6",
"formula_anonymous": "ABC2D6",
"energy": -83.50645830000002,
"energy_per_atom": -8.350645830000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.3844583,
"band_gap": 3.37,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.268000Z",
"spacegroup": 225
}
]
}