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{
"id": "mp-1105298",
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"structure_string": "La4 Cu2 Sb2 S10\n1.0\n-3.782250 3.839906 6.656211\n3.782250 -3.839906 6.656211\n3.782250 3.839906 -6.656211\nLa Cu Sb S\n4 2 2 10\ndirect\n0.782309 0.500000 0.282309 La\n0.282309 0.000000 0.282309 La\n0.415943 0.884284 0.800227 La\n0.915943 0.115716 0.531659 La\n0.316662 0.500000 0.816662 Cu\n0.816662 0.000000 0.816662 Cu\n0.747440 0.579174 0.826614 Sb\n0.247440 0.420826 0.168266 Sb\n0.013237 0.559821 0.775674 S\n0.215854 0.440179 0.453417 S\n0.715854 0.262437 0.775674 S\n0.513237 0.737563 0.453417 S\n0.560317 0.785434 0.135202 S\n0.349768 0.214566 0.774883 S\n0.849768 0.074884 0.135202 S\n0.060317 0.925116 0.774883 S\n0.033169 0.741936 0.275105 S\n0.533169 0.258064 0.291234 S\n",
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{
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"structure_string": "Sr4 Ge12\n1.0\n-3.906721 3.906721 6.093105\n3.906721 -3.906721 6.093105\n3.906721 3.906721 -6.093105\nSr Ge\n4 12\ndirect\n0.170508 0.170508 0.000000 Sr\n0.829492 0.829492 0.000000 Sr\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.000000 0.336947 0.336947 Ge\n0.000000 0.663053 0.663053 Ge\n0.336947 0.000000 0.336947 Ge\n0.663053 0.000000 0.663053 Ge\n0.787470 0.425709 0.000000 Ge\n0.425709 0.787470 0.000000 Ge\n0.787470 0.787470 0.361762 Ge\n0.425709 0.425709 0.638238 Ge\n0.212530 0.574291 0.000000 Ge\n0.574291 0.212530 0.000000 Ge\n0.212530 0.212530 0.638238 Ge\n0.574291 0.574291 0.361762 Ge\n",
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},
{
"id": "mp-1105294",
"created_at": "2022-09-04T14:42:25.112519Z",
"structure_string": "Ca5 Ge6 Pd6\n1.0\n-4.424128 4.424128 4.424128\n4.424128 -4.424128 4.424128\n4.424128 4.424128 -4.424128\nCa Ge Pd\n5 6 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.653407 0.653407 0.000000 Ge\n0.346593 0.000000 0.346593 Ge\n0.000000 0.346593 0.346593 Ge\n0.346593 0.346593 0.000000 Ge\n0.653407 0.000000 0.653407 Ge\n0.000000 0.653407 0.653407 Ge\n0.750000 0.500000 0.250000 Pd\n0.500000 0.250000 0.750000 Pd\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n0.500000 0.750000 0.250000 Pd\n0.250000 0.500000 0.750000 Pd\n",
"nsites": 17,
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"elements": [
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"density": 6.111264433514672,
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"formula_full": "Ca5 Ge6 Pd6",
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"spacegroup": 229
},
{
"id": "mp-1105293",
"created_at": "2022-09-04T14:40:09.306614Z",
"structure_string": "Ga4 Ag4 O8\n1.0\n5.565044 0.000000 0.000000\n0.000000 5.660512 0.000000\n0.000000 0.000000 7.232367\nGa Ag O\n4 4 8\ndirect\n0.000364 0.560220 0.375570 Ga\n0.500364 0.439780 0.624430 Ga\n0.500364 0.939780 0.875570 Ga\n0.000364 0.060220 0.124430 Ga\n0.494490 0.949580 0.375174 Ag\n0.994490 0.050420 0.624826 Ag\n0.994490 0.550420 0.875174 Ag\n0.494490 0.449580 0.124826 Ag\n0.421911 0.122464 0.668424 O\n0.921911 0.877536 0.331576 O\n0.921911 0.377536 0.168424 O\n0.421911 0.622464 0.831576 O\n0.331736 0.040951 0.083415 O\n0.831736 0.959049 0.916585 O\n0.831736 0.459049 0.583415 O\n0.331736 0.540951 0.416585 O\n",
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"elements": [
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"spacegroup": 33
},
{
"id": "mp-1105291",
"created_at": "2022-09-04T14:42:42.618114Z",
"structure_string": "Li4 Mn2 Sn2 S8\n1.0\n6.877299 0.000000 0.000000\n0.000000 6.484994 0.000000\n0.000000 6.442256 8.050245\nLi Mn Sn S\n4 2 2 8\ndirect\n0.338262 0.160999 0.231249 Li\n0.661738 0.160999 0.731249 Li\n0.831328 0.919746 0.475446 Li\n0.168672 0.919746 0.975446 Li\n0.171143 0.419633 0.473504 Mn\n0.828857 0.419633 0.973504 Mn\n0.671693 0.664826 0.228339 Sn\n0.328307 0.664826 0.728339 Sn\n0.337700 0.544241 0.228045 S\n0.662300 0.544241 0.728045 S\n0.838735 0.298864 0.475548 S\n0.161265 0.298864 0.975548 S\n0.832779 0.782070 0.980646 S\n0.167221 0.782070 0.480646 S\n0.676078 0.044550 0.222324 S\n0.323922 0.044550 0.722324 S\n",
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"elements": [
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],
"chemical_system": "Li-Mn-S-Sn",
"density": 2.9210631467777346,
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"volume": 359.03483096168236,
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"formula_full": "Li4 Mn2 Sn2 S8",
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{
"id": "mp-1105290",
"created_at": "2022-09-04T14:47:25.721090Z",
"structure_string": "Co6 Sb8 O12 F12\n1.0\n0.000000 -8.312711 0.000000\n0.000000 0.000000 -8.312711\n8.312711 0.000000 0.000000\nCo Sb O F\n6 8 12 12\ndirect\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.158752 0.158752 0.841248 Sb\n0.658752 0.658752 0.341248 Sb\n0.341248 0.341248 0.341248 Sb\n0.841248 0.841248 0.841248 Sb\n0.658752 0.341248 0.658752 Sb\n0.158752 0.841248 0.158752 Sb\n0.341248 0.658752 0.658752 Sb\n0.841248 0.158752 0.158752 Sb\n0.000000 0.248930 0.000000 O\n0.500000 0.748930 0.500000 O\n0.751070 0.000000 0.000000 O\n0.251070 0.500000 0.500000 O\n0.000000 0.000000 0.248930 O\n0.500000 0.500000 0.748930 O\n0.000000 0.751070 0.000000 O\n0.500000 0.251070 0.500000 O\n0.248930 0.000000 0.000000 O\n0.748930 0.500000 0.500000 O\n0.000000 0.000000 0.751070 O\n0.500000 0.500000 0.251070 O\n0.000000 0.500000 0.750000 F\n0.500000 0.000000 0.250000 F\n0.000000 0.250000 0.500000 F\n0.500000 0.750000 0.000000 F\n0.250000 0.000000 0.500000 F\n0.750000 0.500000 0.000000 F\n0.500000 0.000000 0.750000 F\n0.000000 0.500000 0.250000 F\n0.250000 0.500000 0.000000 F\n0.750000 0.000000 0.500000 F\n0.500000 0.250000 0.000000 F\n0.000000 0.750000 0.500000 F\n",
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"density": 5.052149698105068,
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"volume": 574.4180075047831,
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"formula_full": "Co6 Sb8 O12 F12",
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{
"id": "mp-1105287",
"created_at": "2022-09-04T14:46:03.423562Z",
"structure_string": "Ti4 Pb2 O9 F2\n1.0\n1.921730 7.511864 0.000000\n-1.921730 7.511864 0.000000\n0.000000 7.229262 7.609509\nTi Pb O F\n4 2 9 2\ndirect\n0.658039 0.658039 0.773190 Ti\n0.341961 0.341961 0.226810 Ti\n0.621415 0.621415 0.453045 Ti\n0.378585 0.378585 0.546955 Ti\n0.084698 0.084698 0.163716 Pb\n0.915302 0.915302 0.836284 Pb\n0.198130 0.198130 0.754850 O\n0.801870 0.801870 0.245150 O\n0.851703 0.851703 0.567978 O\n0.148297 0.148297 0.432022 O\n0.500000 0.500000 0.000000 O\n0.437244 0.437244 0.661623 O\n0.562756 0.562756 0.338377 O\n0.615465 0.615465 0.652079 O\n0.384535 0.384535 0.347921 O\n0.712317 0.712317 0.938186 F\n0.287683 0.287683 0.061814 F\n",
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{
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"created_at": "2022-09-04T14:44:27.989925Z",
"structure_string": "Eu9 Pd6\n1.0\n6.407243 -4.646700 0.000000\n6.407243 4.646700 0.000000\n3.037335 0.000000 7.308842\nEu Pd\n9 6\ndirect\n0.500000 0.500000 0.500000 Eu\n0.705051 0.705051 0.705051 Eu\n0.294949 0.294949 0.294949 Eu\n0.889424 0.168417 0.661446 Eu\n0.661446 0.889424 0.168417 Eu\n0.168417 0.661446 0.889424 Eu\n0.110576 0.831583 0.338554 Eu\n0.338554 0.110576 0.831583 Eu\n0.831583 0.338554 0.110576 Eu\n0.909596 0.540555 0.349944 Pd\n0.349944 0.909596 0.540555 Pd\n0.540555 0.349944 0.909596 Pd\n0.090404 0.459445 0.650056 Pd\n0.650056 0.090404 0.459445 Pd\n0.459445 0.650056 0.090404 Pd\n",
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{
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"created_at": "2022-09-04T14:45:03.234722Z",
"structure_string": "V10 Ge6\n1.0\n0.000000 0.000000 4.853066\n-4.787876 4.787876 2.426532\n-4.787876 -4.787876 2.426532\nV Ge\n10 6\ndirect\n0.728589 0.846279 0.696542 V\n0.271411 0.153721 0.303458 V\n0.771411 0.303458 0.153721 V\n0.228589 0.696542 0.846279 V\n0.574868 0.696542 0.153721 V\n0.425132 0.303458 0.846279 V\n0.074868 0.153721 0.696542 V\n0.925132 0.846279 0.303458 V\n0.750000 0.500000 0.500000 V\n0.250000 0.500000 0.500000 V\n0.166394 0.500000 0.167212 Ge\n0.833606 0.500000 0.832788 Ge\n0.333606 0.832788 0.500000 Ge\n0.666394 0.167212 0.500000 Ge\n0.250000 0.000000 0.000000 Ge\n0.750000 0.000000 0.000000 Ge\n",
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{
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"structure_string": "Sr4 In2 Os2 O12\n1.0\n5.769273 0.000000 0.000000\n0.000000 5.791134 0.000000\n-5.735629 0.000000 8.162226\nSr In Os O\n4 2 2 12\ndirect\n0.256440 0.033356 0.750661 Sr\n0.256440 0.466644 0.250661 Sr\n0.743560 0.966644 0.249339 Sr\n0.743560 0.533356 0.749339 Sr\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.189215 0.484707 0.761830 O\n0.189215 0.015293 0.261830 O\n0.810785 0.515293 0.238170 O\n0.810785 0.984707 0.738170 O\n0.738085 0.201111 0.462012 O\n0.738085 0.298889 0.962012 O\n0.261915 0.798889 0.537988 O\n0.261915 0.701111 0.037988 O\n0.660974 0.722835 0.462015 O\n0.660974 0.777165 0.962015 O\n0.339026 0.277165 0.537985 O\n0.339026 0.222835 0.037985 O\n",
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{
"id": "mp-1105281",
"created_at": "2022-09-04T14:44:43.134085Z",
"structure_string": "Cr2 N4 O8\n1.0\n0.000000 -7.058326 0.000000\n-3.846880 3.529163 1.486550\n-2.048455 0.000000 -9.102742\nCr N O\n2 4 8\ndirect\n0.201054 0.402108 0.191860 Cr\n0.798946 0.597892 0.808140 Cr\n0.432828 0.865655 0.252143 N\n0.567172 0.134345 0.747857 N\n0.892305 0.784609 0.298796 N\n0.107695 0.215391 0.701204 N\n0.370102 0.740204 0.366169 O\n0.629898 0.259796 0.633831 O\n0.037359 0.074717 0.338628 O\n0.962641 0.925283 0.661372 O\n0.958182 0.301856 0.106137 O\n0.343674 0.301856 0.106137 O\n0.041818 0.698144 0.893863 O\n0.656326 0.698144 0.893863 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O",
"density": 1.7801902003149646,
"density_atomic": 0.05211124436713103,
"volume": 268.6560294236698,
"volume_molar": 11.556317322943151,
"formula_full": "Cr2 N4 O8",
"formula_reduced": "Cr(NO2)2",
"formula_anonymous": "AB2C4",
"energy": -97.35354574,
"energy_per_atom": -6.953824695714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.85954574,
"band_gap": 0.0594000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998273,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.383000Z",
"spacegroup": 12
},
{
"id": "mp-1105280",
"created_at": "2022-09-04T14:41:56.997587Z",
"structure_string": "Li4 Ta4 O12\n1.0\n4.749778 0.000000 0.000000\n0.000000 5.117239 0.000000\n0.000000 0.000000 8.834571\nLi Ta O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.558241 0.551081 0.250000 Ta\n0.941759 0.051081 0.250000 Ta\n0.441759 0.448919 0.750000 Ta\n0.058241 0.948919 0.750000 Ta\n0.301469 0.879701 0.250000 O\n0.198531 0.379701 0.250000 O\n0.698531 0.120299 0.750000 O\n0.801469 0.620299 0.750000 O\n0.788988 0.793163 0.105918 O\n0.711012 0.293163 0.394082 O\n0.211012 0.206837 0.605918 O\n0.288988 0.706837 0.894082 O\n0.211012 0.206837 0.894082 O\n0.288988 0.706837 0.605918 O\n0.788988 0.793163 0.394082 O\n0.711012 0.293163 0.105918 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Ta",
"O"
],
"chemical_system": "Li-O-Ta",
"density": 7.296570199160666,
"density_atomic": 0.09313984644634167,
"volume": 214.7308672182759,
"volume_molar": 6.465697539526636,
"formula_full": "Li4 Ta4 O12",
"formula_reduced": "LiTaO3",
"formula_anonymous": "ABC3",
"energy": -174.77702886999998,
"energy_per_atom": -8.7388514435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.53302887,
"band_gap": 2.4709,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.492000Z",
"spacegroup": 62
}
]
}