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{
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{
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{
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{
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"structure_string": "Eu8 Bi4 S16\n1.0\n4.066513 0.000000 0.000000\n0.000000 11.591242 0.000000\n0.000000 0.000000 14.646141\nEu Bi S\n8 4 16\ndirect\n0.250000 0.771863 0.154689 Eu\n0.250000 0.271863 0.345311 Eu\n0.750000 0.228137 0.845311 Eu\n0.750000 0.728137 0.654689 Eu\n0.250000 0.610576 0.402502 Eu\n0.250000 0.110576 0.097498 Eu\n0.750000 0.389424 0.597498 Eu\n0.750000 0.889424 0.902502 Eu\n0.250000 0.563626 0.891930 Bi\n0.250000 0.063626 0.608070 Bi\n0.750000 0.436374 0.108070 Bi\n0.750000 0.936374 0.391930 Bi\n0.250000 0.515395 0.212284 S\n0.250000 0.015395 0.287716 S\n0.750000 0.484605 0.787716 S\n0.750000 0.984605 0.712284 S\n0.250000 0.762371 0.799326 S\n0.250000 0.262371 0.700674 S\n0.750000 0.237629 0.200674 S\n0.750000 0.737629 0.299326 S\n0.250000 0.561306 0.595034 S\n0.250000 0.061306 0.904966 S\n0.750000 0.438694 0.404966 S\n0.750000 0.938694 0.095034 S\n0.250000 0.828063 0.516686 S\n0.250000 0.328063 0.983314 S\n0.750000 0.171937 0.483314 S\n0.750000 0.671937 0.016686 S\n",
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{
"id": "mp-10299",
"created_at": "2022-09-04T14:41:01.209581Z",
"structure_string": "Ca8 Pd2 O12\n1.0\n4.641583 -4.700298 0.000000\n4.641583 4.700298 0.000000\n-0.118171 0.000000 6.604781\nCa Pd O\n8 2 12\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.750000 0.115423 0.384577 Ca\n0.384577 0.750000 0.115423 Ca\n0.115423 0.384577 0.750000 Ca\n0.250000 0.884577 0.615423 Ca\n0.615423 0.250000 0.884577 Ca\n0.884577 0.615423 0.250000 Ca\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.569567 0.797842 0.446811 O\n0.446811 0.569567 0.797842 O\n0.797842 0.446811 0.569567 O\n0.930433 0.053189 0.702158 O\n0.702158 0.930433 0.053189 O\n0.053189 0.702158 0.930433 O\n0.430433 0.202158 0.553189 O\n0.553189 0.430433 0.202158 O\n0.202158 0.553189 0.430433 O\n0.069567 0.946811 0.297842 O\n0.946811 0.297842 0.069567 O\n0.297842 0.069567 0.946811 O\n",
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{
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"created_at": "2022-09-04T14:41:01.212433Z",
"structure_string": "Ag2 Rh2 F12\n1.0\n5.236868 0.000000 0.000000\n2.613969 4.563930 0.000000\n2.556326 1.497573 9.979123\nAg Rh F\n2 2 12\ndirect\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.726754 0.765877 0.749744 Rh\n0.273246 0.234123 0.250256 Rh\n0.463346 0.802780 0.636373 F\n0.536654 0.197220 0.363627 F\n0.766780 0.102352 0.639294 F\n0.233220 0.897648 0.360706 F\n0.692366 0.428969 0.863268 F\n0.307634 0.571031 0.136732 F\n0.990777 0.728422 0.862795 F\n0.009223 0.271578 0.137205 F\n0.609753 0.969506 0.138434 F\n0.390247 0.030494 0.861566 F\n0.936319 0.491364 0.363745 F\n0.063681 0.508636 0.636255 F\n",
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{
"id": "mp-1209493",
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"structure_string": "Rb8 Hf1 Mo6 O24\n1.0\n9.702791 5.147052 0.000000\n-9.702791 5.147052 0.000000\n0.000000 2.575730 7.726347\nRb Hf Mo O\n8 1 6 24\ndirect\n0.665144 0.334856 0.500000 Rb\n0.334856 0.665144 0.500000 Rb\n0.480955 0.133948 0.109861 Rb\n0.519045 0.866052 0.890139 Rb\n0.866052 0.519045 0.890139 Rb\n0.133948 0.480955 0.109861 Rb\n0.786901 0.786901 0.645143 Rb\n0.213099 0.213099 0.354857 Rb\n0.000000 0.000000 0.000000 Hf\n0.617003 0.617003 0.204994 Mo\n0.382997 0.382997 0.795006 Mo\n0.741576 0.051892 0.285070 Mo\n0.258424 0.948108 0.714930 Mo\n0.948108 0.258424 0.714930 Mo\n0.051892 0.741576 0.285070 Mo\n0.236959 0.783200 0.227126 O\n0.763041 0.216800 0.772874 O\n0.216800 0.763040 0.772874 O\n0.783200 0.236960 0.227126 O\n0.587727 0.933402 0.202416 O\n0.412273 0.066598 0.797584 O\n0.066598 0.412273 0.797584 O\n0.933402 0.587727 0.202416 O\n0.681783 0.972358 0.514449 O\n0.318217 0.027642 0.485551 O\n0.027642 0.318217 0.485551 O\n0.972358 0.681783 0.514449 O\n0.912382 0.060904 0.188044 O\n0.087618 0.939096 0.811956 O\n0.939096 0.087618 0.811956 O\n0.060904 0.912382 0.188044 O\n0.445125 0.593880 0.189561 O\n0.554875 0.406120 0.810439 O\n0.406120 0.554875 0.810439 O\n0.593880 0.445125 0.189561 O\n0.650177 0.650177 0.404976 O\n0.349823 0.349823 0.595024 O\n0.789034 0.789034 0.031902 O\n0.210966 0.210966 0.968098 O\n",
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{
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"structure_string": "Ca2 Fe4 O8\n1.0\n1.524376 7.311542 0.000000\n-1.524376 7.311542 0.000000\n0.000000 4.495221 8.032102\nCa Fe O\n2 4 8\ndirect\n0.658894 0.658894 0.844935 Ca\n0.352900 0.352900 0.176095 Ca\n0.414885 0.414885 0.798234 Fe\n0.849743 0.849743 0.504181 Fe\n0.153499 0.153499 0.517767 Fe\n0.589587 0.589587 0.226247 Fe\n0.125872 0.125872 0.327251 O\n0.567429 0.567429 0.668631 O\n0.436355 0.436355 0.352345 O\n0.869765 0.869765 0.705736 O\n0.895248 0.895248 0.966625 O\n0.241202 0.241202 0.635844 O\n0.115178 0.115178 0.054672 O\n0.763119 0.763119 0.382103 O\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.891533 0.000000 0.000000\n0.000000 10.297211 0.000000\n0.000000 3.543176 9.704533\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.002932 0.728134 Li\n0.500000 0.997068 0.271866 Li\n0.000000 0.753352 0.748277 Li\n0.000000 0.749880 0.261224 Li\n0.500000 0.504296 0.738849 Li\n0.500000 0.495704 0.261151 Li\n0.000000 0.250120 0.738776 Li\n0.000000 0.246648 0.251723 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.749712 0.005851 Co\n0.500000 0.764889 0.508016 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.250288 0.994149 Co\n0.500000 0.235111 0.491984 Co\n0.500000 0.104718 0.886342 O\n0.500000 0.139106 0.374605 O\n0.000000 0.869009 0.899121 O\n0.000000 0.864214 0.381525 O\n0.500000 0.613829 0.886699 O\n0.500000 0.608366 0.393389 O\n0.000000 0.358081 0.882034 O\n0.000000 0.380713 0.394784 O\n0.500000 0.860894 0.625395 O\n0.500000 0.895282 0.113658 O\n0.000000 0.619287 0.605216 O\n0.000000 0.641919 0.117966 O\n0.500000 0.391634 0.606611 O\n0.500000 0.386171 0.113301 O\n0.000000 0.135786 0.618475 O\n0.000000 0.130991 0.100879 O\n",
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{
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"updated_at": "2021-11-28T01:35:21.127000Z",
"spacegroup": 186
},
{
"id": "mp-1180283",
"created_at": "2022-09-04T14:41:01.231000Z",
"structure_string": "Mg1 Ga1 Cu3 Se4\n1.0\n5.828541 0.000000 0.000000\n0.000000 5.828541 0.000000\n0.000000 0.000000 5.828541\nMg Ga Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.244851 0.244851 0.244851 Se\n0.755149 0.755149 0.244851 Se\n0.244851 0.755149 0.755149 Se\n0.755149 0.244851 0.755149 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Mg",
"Ga",
"Cu",
"Se"
],
"chemical_system": "Cu-Ga-Mg-Se",
"density": 5.036013447500952,
"density_atomic": 0.04545304072653022,
"volume": 198.00655481222498,
"volume_molar": 13.249148272020825,
"formula_full": "Mg1 Ga1 Cu3 Se4",
"formula_reduced": "MgGaCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -35.58774294,
"energy_per_atom": -3.9541936599999996,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -33.69974294,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 9.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.379000Z",
"spacegroup": 215
},
{
"id": "mp-1188041",
"created_at": "2022-09-04T14:41:01.233378Z",
"structure_string": "Zr3 Mn1\n1.0\n-2.156115 2.156115 4.522781\n2.156115 -2.156115 4.522781\n2.156115 2.156115 -4.522781\nZr Mn\n3 1\ndirect\n0.750000 0.250000 0.500000 Zr\n0.250000 0.750000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Mn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"Mn"
],
"chemical_system": "Mn-Zr",
"density": 6.488144894458336,
"density_atomic": 0.04756095856924407,
"volume": 84.10259423548821,
"volume_molar": 12.661941519181866,
"formula_full": "Zr3 Mn1",
"formula_reduced": "Zr3Mn",
"formula_anonymous": "AB3",
"energy": -34.24545082,
"energy_per_atom": -8.561362705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -34.24545082,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.9887468,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.634000Z",
"spacegroup": 139
}
]
}