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"results": [
{
"id": "mp-1202441",
"created_at": "2022-09-04T14:43:07.328578Z",
"structure_string": "Cr4 Ni4 H128 N26 Cl22 O24\n1.0\n-10.347155 -10.347155 0.000000\n-10.347155 -0.000000 -10.347155\n0.000000 -10.347155 -10.347155\nCr Ni H N Cl O\n4 4 128 26 22 24\ndirect\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n-0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 -0.000000 Ni\n-0.000000 0.500000 -0.000000 Ni\n-0.000000 0.000000 -0.000000 Ni\n0.170019 0.340198 0.569828 H\n0.569828 0.419954 0.170019 H\n0.419954 0.569828 0.340198 H\n0.340198 0.170019 0.419954 H\n0.340198 0.569828 0.170019 H\n0.419954 0.170019 0.569828 H\n0.569828 0.340198 0.419954 H\n0.170019 0.419954 0.340198 H\n0.569828 0.170019 0.340198 H\n0.170019 0.569828 0.419954 H\n0.340198 0.419954 0.569828 H\n0.419954 0.340198 0.170019 H\n0.829981 0.659802 0.430172 H\n0.430172 0.580046 0.829981 H\n0.580046 0.430172 0.659802 H\n0.659802 0.829981 0.580046 H\n0.659802 0.430172 0.829981 H\n0.580046 0.829981 0.430172 H\n0.430172 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0.402647 H\n0.356442 0.681765 0.059146 H\n0.402647 0.059146 0.681765 H\n0.681765 0.356442 0.402647 H\n0.059146 0.402647 0.356442 H\n0.681765 0.059146 0.356442 H\n0.059146 0.681765 0.402647 H\n0.356442 0.402647 0.681765 H\n0.402647 0.356442 0.059146 H\n0.940854 0.643558 0.318235 H\n0.318235 0.597353 0.940854 H\n0.597353 0.318235 0.643558 H\n0.643558 0.940854 0.597353 H\n0.643558 0.318235 0.940854 H\n0.597353 0.940854 0.318235 H\n0.318235 0.643558 0.597353 H\n0.940854 0.597353 0.643558 H\n0.318235 0.940854 0.643558 H\n0.940854 0.318235 0.597353 H\n0.643558 0.597353 0.318235 H\n0.597353 0.643558 0.940854 H\n0.410081 0.956775 0.907846 H\n0.907846 0.225298 0.410081 H\n0.225298 0.907846 0.956775 H\n0.956775 0.410081 0.225298 H\n0.956775 0.907846 0.410081 H\n0.225298 0.410081 0.907846 H\n0.907846 0.956775 0.225298 H\n0.410081 0.225298 0.956775 H\n0.907846 0.410081 0.956775 H\n0.410081 0.907846 0.225298 H\n0.956775 0.225298 0.907846 H\n0.225298 0.956775 0.410081 H\n0.589919 0.043225 0.092154 H\n0.092154 0.774702 0.589919 H\n0.774702 0.092154 0.043225 H\n0.043225 0.589919 0.774702 H\n0.043225 0.092154 0.589919 H\n0.774702 0.589919 0.092154 H\n0.092154 0.043225 0.774702 H\n0.589919 0.774702 0.043225 H\n0.092154 0.589919 0.043225 H\n0.589919 0.092154 0.774702 H\n0.043225 0.774702 0.092154 H\n0.774702 0.043225 0.589919 H\n0.347219 0.086878 0.892948 H\n0.892948 0.172955 0.347219 H\n0.172955 0.892948 0.086878 H\n0.086878 0.347219 0.172955 H\n0.086878 0.892948 0.347219 H\n0.172955 0.347219 0.892948 H\n0.892948 0.086878 0.172955 H\n0.347219 0.172955 0.086878 H\n0.892948 0.347219 0.086878 H\n0.347219 0.892948 0.172955 H\n0.086878 0.172955 0.892948 H\n0.172955 0.086878 0.347219 H\n0.652781 0.913122 0.107052 H\n0.107052 0.827045 0.652781 H\n0.827045 0.107052 0.913122 H\n0.913122 0.652781 0.827045 H\n0.913122 0.107052 0.652781 H\n0.827045 0.652781 0.107052 H\n0.107052 0.913122 0.827045 H\n0.652781 0.827045 0.913122 H\n0.107052 0.652781 0.913122 H\n0.652781 0.107052 0.827045 H\n0.913122 0.827045 0.107052 H\n0.827045 0.913122 0.652781 H\n0.153945 0.153945 0.038166 H\n0.038166 0.153945 0.153945 H\n0.153945 0.038166 0.153945 H\n0.153945 0.153945 0.153945 H\n0.846055 0.846055 0.961834 H\n0.961834 0.846055 0.846055 H\n0.846055 0.961834 0.846055 H\n0.846055 0.846055 0.846055 H\n0.100807 0.398870 0.602611 N\n0.602611 0.397712 0.100807 N\n0.397712 0.602611 0.398870 N\n0.398870 0.100807 0.397712 N\n0.398870 0.602611 0.100807 N\n0.397712 0.100807 0.602611 N\n0.602611 0.398870 0.397712 N\n0.100807 0.397712 0.398870 N\n0.602611 0.100807 0.398870 N\n0.100807 0.602611 0.397712 N\n0.398870 0.397712 0.602611 N\n0.397712 0.398870 0.100807 N\n0.899193 0.601130 0.397389 N\n0.397389 0.602288 0.899193 N\n0.602288 0.397389 0.601130 N\n0.601130 0.899193 0.602288 N\n0.601130 0.397389 0.899193 N\n0.602288 0.899193 0.397389 N\n0.397389 0.601130 0.602288 N\n0.899193 0.602288 0.601130 N\n0.397389 0.899193 0.601130 N\n0.899193 0.397389 0.602288 N\n0.601130 0.602288 0.397389 N\n0.602288 0.601130 0.899193 N\n0.125000 0.125000 0.125000 N\n0.875000 0.875000 0.875000 N\n0.224267 0.224267 0.827199 Cl\n0.827199 0.224267 0.224267 Cl\n0.224267 0.827199 0.224267 Cl\n0.224267 0.224267 0.224267 Cl\n0.775733 0.775733 0.172801 Cl\n0.172801 0.775733 0.775733 Cl\n0.775733 0.172801 0.775733 Cl\n0.775733 0.775733 0.775733 Cl\n0.850545 0.399455 0.850545 Cl\n0.399455 0.850545 0.399455 Cl\n0.399455 0.850545 0.850545 Cl\n0.850545 0.399455 0.399455 Cl\n0.850545 0.850545 0.399455 Cl\n0.399455 0.399455 0.850545 Cl\n0.149455 0.600545 0.149455 Cl\n0.600545 0.149455 0.600545 Cl\n0.600545 0.149455 0.149455 Cl\n0.149455 0.600545 0.600545 Cl\n0.149455 0.149455 0.600545 Cl\n0.600545 0.600545 0.149455 Cl\n0.625000 0.625000 0.625000 Cl\n0.375000 0.375000 0.375000 Cl\n0.398731 0.016674 0.929054 O\n0.929054 0.155541 0.398731 O\n0.155541 0.929054 0.016674 O\n0.016674 0.398731 0.155541 O\n0.016674 0.929054 0.398731 O\n0.155541 0.398731 0.929054 O\n0.929054 0.016674 0.155541 O\n0.398731 0.155541 0.016674 O\n0.929054 0.398731 0.016674 O\n0.398731 0.929054 0.155541 O\n0.016674 0.155541 0.929054 O\n0.155541 0.016674 0.398731 O\n0.601269 0.983326 0.070946 O\n0.070946 0.844459 0.601269 O\n0.844459 0.070946 0.983326 O\n0.983326 0.601269 0.844459 O\n0.983326 0.070946 0.601269 O\n0.844459 0.601269 0.070946 O\n0.070946 0.983326 0.844459 O\n0.601269 0.844459 0.983326 O\n0.070946 0.601269 0.983326 O\n0.601269 0.070946 0.844459 O\n0.983326 0.844459 0.070946 O\n0.844459 0.983326 0.601269 O\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cr",
"Ni",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-H-N-Ni-O",
"density": 1.5738193318445821,
"density_atomic": 0.09387943663216358,
"volume": 2215.607671517898,
"volume_molar": 6.4147602244310695,
"formula_full": "Cr4 Ni4 H128 N26 Cl22 O24",
"formula_reduced": "Cr2Ni2H64N13Cl11O12",
"formula_anonymous": "A2B2C11D12E13F64",
"energy": -1062.50436038,
"energy_per_atom": -5.108194040288462,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1004.9623603799998,
"band_gap": 3.7261,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9999988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.197000Z",
"spacegroup": 203
},
{
"id": "mp-1203380",
"created_at": "2022-09-04T14:45:58.961446Z",
"structure_string": "Li8 B8 P16 Pb32 O88\n1.0\n6.647823 0.000000 0.000000\n0.000000 12.802064 0.000000\n0.000000 0.000000 25.794047\nLi B P Pb O\n8 8 16 32 88\ndirect\n0.472401 0.244174 0.373281 Li\n0.027599 0.744174 0.626719 Li\n0.972401 0.755826 0.126719 Li\n0.527599 0.255826 0.873281 Li\n0.527599 0.755826 0.626719 Li\n0.972401 0.255826 0.373281 Li\n0.027599 0.244174 0.873281 Li\n0.472401 0.744174 0.126719 Li\n0.530186 0.241559 0.620904 B\n0.969814 0.741559 0.379096 B\n0.030186 0.758441 0.879096 B\n0.469814 0.258441 0.120904 B\n0.469814 0.758441 0.379096 B\n0.030186 0.258441 0.620904 B\n0.969814 0.241559 0.120904 B\n0.530186 0.741559 0.879096 B\n0.714618 0.381542 0.296996 P\n0.785382 0.881542 0.703004 P\n0.214618 0.618458 0.203004 P\n0.285382 0.118458 0.796996 P\n0.285382 0.618458 0.703004 P\n0.214618 0.118458 0.296996 P\n0.785382 0.381542 0.796996 P\n0.714618 0.881542 0.203004 P\n0.216170 0.407428 0.444950 P\n0.283830 0.907428 0.555050 P\n0.716170 0.592572 0.055050 P\n0.783830 0.092572 0.944950 P\n0.783830 0.592572 0.555050 P\n0.716170 0.092572 0.444950 P\n0.283830 0.407428 0.944950 P\n0.216170 0.907428 0.055050 P\n0.291040 0.180282 0.509538 Pb\n0.208960 0.680282 0.490462 Pb\n0.791040 0.819718 0.990462 Pb\n0.708960 0.319718 0.009538 Pb\n0.708960 0.819718 0.490462 Pb\n0.791040 0.319718 0.509538 Pb\n0.208960 0.180282 0.009538 Pb\n0.291040 0.680282 0.990462 Pb\n0.304954 0.031903 0.668275 Pb\n0.195046 0.531903 0.331725 Pb\n0.804954 0.968097 0.831725 Pb\n0.695046 0.468097 0.168275 Pb\n0.695046 0.968097 0.331725 Pb\n0.804954 0.468097 0.668275 Pb\n0.195046 0.031903 0.168275 Pb\n0.304954 0.531903 0.831725 Pb\n0.692923 0.162411 0.221936 Pb\n0.807077 0.662411 0.778064 Pb\n0.192923 0.837589 0.278064 Pb\n0.307077 0.337589 0.721936 Pb\n0.307077 0.837589 0.778064 Pb\n0.192923 0.337589 0.221936 Pb\n0.807077 0.162411 0.721936 Pb\n0.692923 0.662411 0.278064 Pb\n0.692566 0.534943 0.416138 Pb\n0.807434 0.034943 0.583862 Pb\n0.192566 0.465057 0.083862 Pb\n0.307434 0.965057 0.916138 Pb\n0.307434 0.465057 0.583862 Pb\n0.192566 0.965057 0.416138 Pb\n0.807434 0.534943 0.916138 Pb\n0.692566 0.034943 0.083862 Pb\n0.298707 0.521632 0.439818 O\n0.201293 0.021632 0.560182 O\n0.798707 0.478368 0.060182 O\n0.701293 0.978368 0.939818 O\n0.701293 0.478368 0.560182 O\n0.798707 0.978368 0.439818 O\n0.201293 0.521632 0.939818 O\n0.298707 0.021632 0.060182 O\n0.607271 0.476262 0.323850 O\n0.892729 0.976262 0.676150 O\n0.107271 0.523738 0.176150 O\n0.392729 0.023738 0.823850 O\n0.392729 0.523738 0.676150 O\n0.107271 0.023738 0.323850 O\n0.892729 0.476262 0.823850 O\n0.607271 0.976262 0.176150 O\n0.597478 0.352045 0.245702 O\n0.902522 0.852045 0.754298 O\n0.097478 0.647955 0.254298 O\n0.402522 0.147955 0.745702 O\n0.402522 0.647955 0.754298 O\n0.097478 0.147955 0.245702 O\n0.902522 0.352045 0.745702 O\n0.597478 0.852045 0.254298 O\n0.928663 0.418386 0.280156 O\n0.571337 0.918386 0.719844 O\n0.428663 0.581614 0.219844 O\n0.071337 0.081614 0.780156 O\n0.071337 0.581614 0.719844 O\n0.428663 0.081614 0.280156 O\n0.571337 0.418386 0.780156 O\n0.928663 0.918386 0.219844 O\n0.136050 0.387977 0.502005 O\n0.363950 0.887977 0.497995 O\n0.636050 0.612023 0.997995 O\n0.863950 0.112023 0.002005 O\n0.863950 0.612023 0.497995 O\n0.636050 0.112023 0.502005 O\n0.363950 0.387977 0.002005 O\n0.136050 0.887977 0.997995 O\n0.037256 0.394562 0.406879 O\n0.462744 0.894562 0.593121 O\n0.537256 0.605438 0.093121 O\n0.962744 0.105438 0.906879 O\n0.962744 0.605438 0.593121 O\n0.537256 0.105438 0.406879 O\n0.462744 0.394562 0.906879 O\n0.037256 0.894562 0.093121 O\n0.447444 0.279594 0.574931 O\n0.052556 0.779594 0.425069 O\n0.947444 0.720406 0.925069 O\n0.552556 0.220406 0.074931 O\n0.552556 0.720406 0.425069 O\n0.947444 0.220406 0.574931 O\n0.052556 0.279594 0.074931 O\n0.447444 0.779594 0.925069 O\n0.719808 0.285321 0.332816 O\n0.780192 0.785321 0.667184 O\n0.219808 0.714679 0.167184 O\n0.280192 0.214679 0.832816 O\n0.280192 0.714679 0.667184 O\n0.219808 0.214679 0.332816 O\n0.780192 0.285321 0.832816 O\n0.719808 0.785321 0.167184 O\n0.563541 0.135088 0.629148 O\n0.936459 0.635088 0.370852 O\n0.063541 0.864912 0.870852 O\n0.436459 0.364912 0.129148 O\n0.436459 0.864912 0.370852 O\n0.063541 0.364912 0.629148 O\n0.936459 0.135088 0.129148 O\n0.563541 0.635088 0.870852 O\n0.077261 0.189881 0.660568 O\n0.422739 0.689881 0.339432 O\n0.577261 0.810119 0.839432 O\n0.922739 0.310119 0.160568 O\n0.922739 0.810119 0.339432 O\n0.577261 0.310119 0.660568 O\n0.422739 0.189881 0.160568 O\n0.077261 0.689881 0.839432 O\n0.389650 0.329459 0.435063 O\n0.110350 0.829459 0.564937 O\n0.889650 0.670541 0.064937 O\n0.610350 0.170541 0.935063 O\n0.610350 0.670541 0.564937 O\n0.889650 0.170541 0.435063 O\n0.110350 0.329459 0.935063 O\n0.389650 0.829459 0.064937 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Li",
"B",
"P",
"Pb",
"O"
],
"chemical_system": "B-Li-O-P-Pb",
"density": 6.562765382785551,
"density_atomic": 0.06924121171576295,
"volume": 2195.2244369143064,
"volume_molar": 8.697335894006377,
"formula_full": "Li8 B8 P16 Pb32 O88",
"formula_reduced": "LiBP2Pb4O11",
"formula_anonymous": "ABC2D4E11",
"energy": -1065.32352609,
"energy_per_atom": -7.008707408486843,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1004.86752609,
"band_gap": 2.5899,
"is_gap_direct": false,
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"total_magnetization": 0.0163307,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.814000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:43:10.200653Z",
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"structure_string": "Sr4 Ca28 Mn24 Al8 O80\n1.0\n10.954373 -0.019409 -0.016574\n-0.023989 15.477859 0.038237\n-0.013724 0.029033 10.911775\nSr Ca Mn Al O\n4 28 24 8 80\ndirect\n0.999705 0.122146 0.495451 Sr\n0.497504 0.361721 0.012667 Sr\n0.252932 0.383662 0.256749 Sr\n0.272687 0.125889 0.265049 Sr\n0.019666 0.123054 0.005438 Ca\n0.996352 0.610422 0.519191 Ca\n0.009841 0.607144 0.987461 Ca\n0.501896 0.125095 0.518098 Ca\n0.521074 0.115370 0.973291 Ca\n0.533738 0.622422 0.494842 Ca\n0.543233 0.626347 0.003461 Ca\n0.470068 0.385540 0.508716 Ca\n0.499681 0.872111 0.985812 Ca\n0.495454 0.872358 0.498439 Ca\n0.974583 0.382870 0.004775 Ca\n0.988503 0.383816 0.514160 Ca\n0.985193 0.869517 0.012787 Ca\n0.961881 0.880355 0.517288 Ca\n0.244599 0.386015 0.744827 Ca\n0.221109 0.898296 0.252756 Ca\n0.241585 0.888772 0.780077 Ca\n0.746452 0.391877 0.251536 Ca\n0.711929 0.385325 0.743036 Ca\n0.740075 0.862568 0.243428 Ca\n0.724616 0.874117 0.745712 Ca\n0.279461 0.121441 0.752343 Ca\n0.277954 0.616524 0.257685 Ca\n0.246026 0.616852 0.725707 Ca\n0.719955 0.114752 0.227489 Ca\n0.712267 0.110475 0.730789 Ca\n0.759646 0.618850 0.246594 Ca\n0.776069 0.621076 0.759355 Ca\n0.995016 0.009488 0.249597 Mn\n0.000031 0.994978 0.755166 Mn\n0.999384 0.487563 0.251373 Mn\n0.006261 0.496818 0.754293 Mn\n0.502632 0.503626 0.243466 Mn\n0.499152 0.504872 0.739719 Mn\n0.251390 0.996070 0.005172 Mn\n0.245853 0.503181 0.497447 Mn\n0.745837 0.994521 0.000151 Mn\n0.725590 0.001832 0.501496 Mn\n0.749442 0.498535 0.999790 Mn\n0.753335 0.496292 0.500113 Mn\n0.259541 0.737860 0.979380 Mn\n0.249268 0.760164 0.456607 Mn\n0.754998 0.242661 0.977983 Mn\n0.748973 0.252748 0.497640 Mn\n0.764945 0.749248 0.003798 Mn\n0.760405 0.747802 0.507731 Mn\n0.991025 0.253413 0.766031 Mn\n0.999883 0.761490 0.272347 Mn\n0.004359 0.751885 0.765716 Mn\n0.488736 0.251174 0.749062 Mn\n0.516799 0.747133 0.257426 Mn\n0.510625 0.744767 0.758806 Mn\n0.500489 0.979423 0.232041 Al\n0.484029 0.989089 0.747738 Al\n0.232830 0.999289 0.521264 Al\n0.233578 0.496265 0.016006 Al\n0.234713 0.259113 0.969441 Al\n0.272464 0.244040 0.489091 Al\n0.041418 0.239601 0.243275 Al\n0.525214 0.261080 0.279286 Al\n0.532602 0.208343 0.138088 O\n0.596149 0.268488 0.607890 O\n0.613812 0.773063 0.107115 O\n0.602693 0.767637 0.607791 O\n0.404699 0.231288 0.381657 O\n0.379294 0.221918 0.912747 O\n0.413931 0.727418 0.398488 O\n0.422330 0.729239 0.916832 O\n0.953915 0.141035 0.242319 O\n0.920409 0.243189 0.938930 O\n0.924310 0.735852 0.424833 O\n0.921935 0.734508 0.927464 O\n0.134077 0.232685 0.378307 O\n0.142101 0.214036 0.851673 O\n0.172907 0.749146 0.282348 O\n0.176025 0.741832 0.814300 O\n0.675718 0.243906 0.334180 O\n0.636446 0.238992 0.847751 O\n0.669538 0.729284 0.360653 O\n0.668522 0.737086 0.856742 O\n0.342077 0.257787 0.645877 O\n0.904279 0.250024 0.604187 O\n0.869807 0.759483 0.157344 O\n0.865620 0.779317 0.652025 O\n0.363772 0.491032 0.119974 O\n0.354867 0.488980 0.641655 O\n0.355046 0.002646 0.164845 O\n0.342257 0.988682 0.650473 O\n0.861706 0.499070 0.147283 O\n0.860260 0.477416 0.643286 O\n0.845770 0.986800 0.155100 O\n0.849418 0.997972 0.652225 O\n0.134134 0.024527 0.361438 O\n0.139394 0.028742 0.869194 O\n0.141964 0.511862 0.347160 O\n0.179285 0.516299 0.862699 O\n0.565213 0.038431 0.354820 O\n0.638749 0.001027 0.854986 O\n0.641898 0.517319 0.351236 O\n0.634791 0.517763 0.852671 O\n0.389371 0.006953 0.895454 O\n0.386334 0.514726 0.391307 O\n0.897630 0.514933 0.389701 O\n0.895911 0.503812 0.893391 O\n0.099439 0.482627 0.107408 O\n0.107939 0.490798 0.607498 O\n0.108391 0.998160 0.103838 O\n0.092873 0.988897 0.599454 O\n0.614133 0.489214 0.104545 O\n0.612232 0.476603 0.597775 O\n0.597678 0.990994 0.107585 O\n0.586041 0.986786 0.615365 O\n0.973018 0.340955 0.233443 O\n0.030235 0.376577 0.778350 O\n0.002526 0.889901 0.292988 O\n0.024972 0.872345 0.801298 O\n0.500436 0.373541 0.266629 O\n0.486104 0.378030 0.784847 O\n0.497465 0.870980 0.280584 O\n0.476964 0.867554 0.772552 O\n0.496343 0.124350 0.731718 O\n0.491762 0.629759 0.207914 O\n0.471295 0.628361 0.711628 O\n0.994836 0.626436 0.733566 O\n0.157787 0.223636 0.114149 O\n0.266233 0.120632 0.515319 O\n0.221319 0.628313 0.044824 O\n0.205275 0.651528 0.523858 O\n0.758379 0.120287 0.009318 O\n0.744615 0.127598 0.509855 O\n0.753289 0.628281 0.029746 O\n0.754580 0.622314 0.544879 O\n0.246925 0.360882 0.484938 O\n0.252628 0.371511 0.983791 O\n0.274372 0.889497 0.461386 O\n0.258681 0.859692 0.007012 O\n0.777457 0.372556 0.462832 O\n0.749707 0.362918 0.004350 O\n0.757724 0.882283 0.457281 O\n0.782386 0.877322 0.963055 O\n",
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"formula_full": "Sr4 Ca28 Mn24 Al8 O80",
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"updated_at": "2021-11-28T01:37:22.907000Z",
"spacegroup": 1
},
{
"id": "mp-581285",
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"structure_string": "Li4 Gd24 B12 O56\n1.0\n8.539413 0.003597 0.000000\n-0.337015 9.021368 0.000000\n0.000000 0.000000 15.800239\nLi Gd B O\n4 24 12 56\ndirect\n0.178286 0.062446 0.394199 Li\n0.678286 0.562446 0.105801 Li\n0.321714 0.437554 0.894199 Li\n0.821714 0.937554 0.605801 Li\n0.448054 0.783329 0.513742 Gd\n0.227537 0.075119 0.643629 Gd\n0.641649 0.194019 0.177674 Gd\n0.799786 0.562748 0.504258 Gd\n0.141649 0.694019 0.322326 Gd\n0.358351 0.805981 0.822326 Gd\n0.700214 0.937252 0.004258 Gd\n0.078707 0.665924 0.665888 Gd\n0.727537 0.575119 0.856371 Gd\n0.858351 0.305981 0.677674 Gd\n0.551946 0.216671 0.486258 Gd\n0.578707 0.165924 0.834112 Gd\n0.272463 0.424881 0.143629 Gd\n0.948054 0.283329 0.986258 Gd\n0.039660 0.055207 0.174210 Gd\n0.200214 0.437252 0.495742 Gd\n0.772463 0.924881 0.356371 Gd\n0.921293 0.334076 0.334112 Gd\n0.421293 0.834076 0.165888 Gd\n0.539660 0.555207 0.325790 Gd\n0.299786 0.062748 0.995742 Gd\n0.960340 0.944793 0.825790 Gd\n0.460340 0.444793 0.674210 Gd\n0.051946 0.716671 0.013742 Gd\n0.070485 0.527432 0.827422 B\n0.929515 0.472568 0.172578 B\n0.319968 0.277314 0.306977 B\n0.063759 0.855443 0.499617 B\n0.429515 0.972568 0.327422 B\n0.819968 0.777314 0.193023 B\n0.436241 0.644557 0.999617 B\n0.936241 0.144557 0.500383 B\n0.180032 0.222686 0.806977 B\n0.570485 0.027432 0.672578 B\n0.680032 0.722686 0.693023 B\n0.563759 0.355443 0.000383 B\n0.029575 0.882356 0.415543 O\n0.192443 0.895760 0.098148 O\n0.323701 0.274320 0.775866 O\n0.161847 0.876518 0.914623 O\n0.542528 0.719991 0.051041 O\n0.009319 0.535953 0.410677 O\n0.467395 0.990374 0.411782 O\n0.345418 0.622191 0.232250 O\n0.437324 0.322578 0.249312 O\n0.042528 0.219991 0.448959 O\n0.532605 0.009626 0.588218 O\n0.838153 0.123482 0.085377 O\n0.676299 0.725680 0.224134 O\n0.654582 0.377809 0.767750 O\n0.970425 0.117644 0.584457 O\n0.207898 0.905264 0.533399 O\n0.649344 0.703143 0.607609 O\n0.844464 0.778641 0.920723 O\n0.344464 0.278641 0.579277 O\n0.655536 0.721359 0.420723 O\n0.062676 0.177422 0.749312 O\n0.154582 0.877809 0.732250 O\n0.937324 0.822578 0.250688 O\n0.792102 0.094736 0.466601 O\n0.292102 0.594736 0.033399 O\n0.350656 0.296857 0.392391 O\n0.957472 0.780009 0.551041 O\n0.215381 0.576450 0.797256 O\n0.951887 0.503253 0.768082 O\n0.807557 0.104240 0.901852 O\n0.707898 0.405264 0.966601 O\n0.548113 0.996747 0.268082 O\n0.155536 0.221359 0.079277 O\n0.048113 0.496747 0.231918 O\n0.661847 0.376518 0.585377 O\n0.990681 0.464047 0.589323 O\n0.457472 0.280009 0.948959 O\n0.715381 0.076450 0.702744 O\n0.470425 0.617644 0.915543 O\n0.490681 0.964047 0.910677 O\n0.529575 0.382356 0.084457 O\n0.032605 0.509626 0.911782 O\n0.509319 0.035953 0.089323 O\n0.692443 0.395760 0.401852 O\n0.338153 0.623482 0.414623 O\n0.845418 0.122191 0.267750 O\n0.284619 0.923550 0.297256 O\n0.850656 0.796857 0.107609 O\n0.823701 0.774320 0.724134 O\n0.307557 0.604240 0.598148 O\n0.451887 0.003253 0.731918 O\n0.784619 0.423550 0.202744 O\n0.149344 0.203143 0.892391 O\n0.176299 0.225680 0.275866 O\n0.967395 0.490374 0.088218 O\n0.562676 0.677422 0.750688 O\n",
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{
"id": "mp-1197440",
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{
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"id": "mp-1222188",
"created_at": "2022-09-04T14:40:14.247136Z",
"structure_string": "Na22 B42 Cl4 O72\n1.0\n4.460221 7.869528 0.000000\n-4.460221 7.869528 0.000000\n0.000000 3.607093 23.741754\nNa B Cl O\n22 42 4 72\ndirect\n0.720894 0.033486 0.161915 Na\n0.966542 0.279834 0.338122 Na\n0.279834 0.966542 0.838122 Na\n0.033486 0.720894 0.661915 Na\n0.458886 0.519321 0.345300 Na\n0.482819 0.542023 0.154216 Na\n0.542023 0.482819 0.654216 Na\n0.519321 0.458886 0.845300 Na\n0.756119 0.054787 0.020111 Na\n0.935793 0.253447 0.480021 Na\n0.253447 0.935793 0.980021 Na\n0.054787 0.756119 0.520111 Na\n0.984615 0.293758 0.157326 Na\n0.705928 0.014415 0.342743 Na\n0.014415 0.705928 0.842743 Na\n0.293758 0.984615 0.657326 Na\n0.443281 0.434549 0.005676 Na\n0.434549 0.443281 0.505676 Na\n0.982579 0.677990 0.972271 Na\n0.324821 0.010042 0.527208 Na\n0.010042 0.324821 0.027208 Na\n0.677990 0.982579 0.472271 Na\n0.282840 0.337534 0.210284 B\n0.662129 0.717517 0.289759 B\n0.717517 0.662129 0.789759 B\n0.337534 0.282840 0.710284 B\n0.184456 0.453454 0.108300 B\n0.547073 0.813640 0.391937 B\n0.813640 0.547073 0.891937 B\n0.453454 0.184456 0.608300 B\n0.882090 0.687154 0.086718 B\n0.313255 0.116926 0.413388 B\n0.116926 0.313255 0.913388 B\n0.687154 0.882090 0.586718 B\n0.168177 0.892299 0.201057 B\n0.107718 0.831353 0.299262 B\n0.831353 0.107718 0.799262 B\n0.892299 0.168177 0.701057 B\n0.359082 0.139684 0.079616 B\n0.859476 0.641321 0.420030 B\n0.641321 0.859476 0.920030 B\n0.139684 0.359082 0.579616 B\n0.555714 0.281919 0.250501 B\n0.718152 0.444438 0.249533 B\n0.444438 0.718152 0.749533 B\n0.281919 0.555714 0.750501 B\n0.749915 0.681640 0.190373 B\n0.318357 0.250157 0.309691 B\n0.250157 0.318357 0.809691 B\n0.681640 0.749915 0.690373 B\n0.886420 0.113522 0.250055 B\n0.113522 0.886420 0.750055 B\n0.279035 0.906695 0.097832 B\n0.092831 0.722358 0.402583 B\n0.722358 0.092831 0.902583 B\n0.906695 0.279035 0.597832 B\n0.578039 0.837337 0.062135 B\n0.161413 0.421931 0.437773 B\n0.421931 0.161413 0.937773 B\n0.837337 0.578039 0.562135 B\n0.113887 0.760651 0.078793 B\n0.240205 0.886359 0.421134 B\n0.886359 0.240205 0.921134 B\n0.760651 0.113887 0.578793 B\n0.728109 0.304810 0.073933 Cl\n0.692128 0.267000 0.425986 Cl\n0.267000 0.692128 0.925986 Cl\n0.304810 0.728109 0.573933 Cl\n0.148727 0.893924 0.071551 O\n0.106608 0.851341 0.428833 O\n0.851341 0.106608 0.928833 O\n0.893924 0.148727 0.571551 O\n0.747938 0.719250 0.049428 O\n0.281913 0.252530 0.450817 O\n0.252530 0.281913 0.950817 O\n0.719250 0.747938 0.549428 O\n0.292066 0.843767 0.156794 O\n0.156364 0.707363 0.343646 O\n0.707363 0.156364 0.843646 O\n0.843767 0.292066 0.656794 O\n0.723182 0.126561 0.243897 O\n0.873491 0.276727 0.256170 O\n0.276727 0.873491 0.756170 O\n0.126561 0.723182 0.743897 O\n0.215772 0.783850 0.250118 O\n0.783850 0.215772 0.750118 O\n0.465709 0.258138 0.306527 O\n0.742093 0.534191 0.193402 O\n0.534191 0.742093 0.693402 O\n0.258138 0.465709 0.806527 O\n0.228503 0.594781 0.098891 O\n0.403702 0.773556 0.399782 O\n0.773556 0.403702 0.899782 O\n0.594781 0.228503 0.598891 O\n0.696698 0.549721 0.297635 O\n0.450256 0.303522 0.202272 O\n0.303522 0.450256 0.702272 O\n0.549721 0.696698 0.797635 O\n0.020094 0.507416 0.084540 O\n0.492330 0.979843 0.415494 O\n0.979843 0.492330 0.915494 O\n0.507416 0.020094 0.584540 O\n0.955348 0.801568 0.061863 O\n0.197724 0.045757 0.438349 O\n0.045757 0.197724 0.938349 O\n0.801568 0.955348 0.561863 O\n0.218385 0.303851 0.263582 O\n0.696146 0.781617 0.236351 O\n0.781617 0.696146 0.736351 O\n0.303851 0.218385 0.763582 O\n0.328919 0.303699 0.077868 O\n0.697289 0.671170 0.420635 O\n0.671170 0.697289 0.920635 O\n0.303699 0.328919 0.577868 O\n0.007244 0.035400 0.198120 O\n0.964614 0.992495 0.302036 O\n0.992495 0.964614 0.802036 O\n0.035400 0.007244 0.698120 O\n0.532410 0.010828 0.067471 O\n0.990270 0.467218 0.431760 O\n0.467218 0.990270 0.931760 O\n0.010828 0.532410 0.567471 O\n0.803356 0.748604 0.142774 O\n0.251099 0.197616 0.357415 O\n0.197616 0.251099 0.857415 O\n0.748605 0.803356 0.642774 O\n0.562517 0.437519 0.249961 O\n0.437519 0.562517 0.749961 O\n0.232592 0.095314 0.089585 O\n0.906068 0.766972 0.411077 O\n0.766972 0.906068 0.911077 O\n0.095314 0.232592 0.589585 O\n0.172143 0.399155 0.168306 O\n0.599961 0.828725 0.331406 O\n0.828725 0.599961 0.831406 O\n0.399155 0.172143 0.668306 O\n0.450555 0.797647 0.067632 O\n0.203411 0.548736 0.433987 O\n0.548736 0.203411 0.933987 O\n0.797647 0.450555 0.567632 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Na",
"B",
"Cl",
"O"
],
"chemical_system": "B-Cl-Na-O",
"density": 2.245324809371898,
"density_atomic": 0.0840001721647151,
"volume": 1666.6632507070985,
"volume_molar": 7.169200496626656,
"formula_full": "Na22 B42 Cl4 O72",
"formula_reduced": "Na11B21(ClO18)2",
"formula_anonymous": "A2B11C21D36",
"energy": -1054.5432165,
"energy_per_atom": -7.532451546428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1002.6232165,
"band_gap": 4.6281,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1554624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.551000Z",
"spacegroup": 9
}
]
}