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{
"id": "mp-559807",
"created_at": "2022-09-04T14:47:58.266932Z",
"structure_string": "Sb8 Br4 F68\n1.0\n8.657762 0.000000 0.000000\n0.000000 12.154309 0.000000\n0.000000 10.539960 12.215761\nSb Br F\n8 4 68\ndirect\n0.522068 0.533222 0.156597 Sb\n0.977932 0.533222 0.656597 Sb\n0.477932 0.466778 0.843403 Sb\n0.022068 0.466778 0.343403 Sb\n0.502245 0.916707 0.856836 Sb\n0.997755 0.916707 0.356836 Sb\n0.497755 0.083293 0.143164 Sb\n0.002245 0.083293 0.643164 Sb\n0.500000 0.500000 0.500000 Br\n0.000000 0.500000 0.000000 Br\n0.500000 0.000000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.334682 0.452710 0.155248 F\n0.165318 0.452710 0.655248 F\n0.665318 0.547290 0.844752 F\n0.834682 0.547290 0.344752 F\n0.410211 0.656874 0.169804 F\n0.089789 0.656874 0.669804 F\n0.589789 0.343126 0.830196 F\n0.910211 0.343126 0.330196 F\n0.707077 0.634234 0.133106 F\n0.792923 0.634234 0.633106 F\n0.292923 0.365766 0.866894 F\n0.207077 0.365766 0.366894 F\n0.630446 0.433791 0.120474 F\n0.869554 0.433791 0.620474 F\n0.369554 0.566209 0.879526 F\n0.130446 0.566209 0.379526 F\n0.518986 0.118039 0.734548 F\n0.981014 0.118039 0.234548 F\n0.481014 0.881961 0.265452 F\n0.018986 0.881961 0.765452 F\n0.550571 0.386564 0.309724 F\n0.949429 0.386564 0.809724 F\n0.449429 0.613436 0.690276 F\n0.050571 0.613436 0.190276 F\n0.426933 0.872751 0.771090 F\n0.073067 0.872751 0.271090 F\n0.573067 0.127249 0.228910 F\n0.926933 0.127249 0.728910 F\n0.484042 0.694085 0.989282 F\n0.015958 0.694085 0.489282 F\n0.515958 0.305915 0.010718 F\n0.984042 0.305915 0.510718 F\n0.296808 0.922554 0.894975 F\n0.203192 0.922554 0.394975 F\n0.703192 0.077446 0.105025 F\n0.796808 0.077446 0.605025 F\n0.580156 0.935088 0.957177 F\n0.919844 0.935088 0.457177 F\n0.419844 0.064912 0.042823 F\n0.080156 0.064912 0.542823 F\n0.706695 0.867640 0.845447 F\n0.793305 0.867640 0.345447 F\n0.293305 0.132360 0.154553 F\n0.206695 0.132360 0.654553 F\n0.648315 0.626485 0.453339 F\n0.851685 0.626485 0.953339 F\n0.351685 0.373515 0.546661 F\n0.148315 0.373515 0.046661 F\n0.528509 0.431466 0.633957 F\n0.971491 0.431466 0.133957 F\n0.471491 0.568534 0.366043 F\n0.028509 0.568534 0.866043 F\n0.632651 0.373982 0.522931 F\n0.867349 0.373982 0.022931 F\n0.367349 0.626018 0.477069 F\n0.132651 0.626018 0.977069 F\n0.521314 0.895059 0.462340 F\n0.978686 0.895059 0.962340 F\n0.478686 0.104941 0.537660 F\n0.021314 0.104941 0.037660 F\n0.662516 0.100564 0.423053 F\n0.837484 0.100564 0.923053 F\n0.337484 0.899436 0.576947 F\n0.162516 0.899436 0.076947 F\n0.617295 0.877780 0.613644 F\n0.882705 0.877780 0.113644 F\n0.382705 0.122220 0.386356 F\n0.117295 0.122220 0.886356 F\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Sb",
"Br",
"F"
],
"chemical_system": "Br-F-Sb",
"density": 3.340041628699759,
"density_atomic": 0.062234835155288916,
"volume": 1285.4537141519422,
"volume_molar": 9.676479008859749,
"formula_full": "Sb8 Br4 F68",
"formula_reduced": "Sb2BrF17",
"formula_anonymous": "AB2C17",
"energy": -329.23273894,
"energy_per_atom": -4.11540923675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -297.81673894,
"band_gap": 0.1523000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0465495,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.224000Z",
"spacegroup": 14
},
{
"id": "mp-1189393",
"created_at": "2022-09-04T14:47:58.268182Z",
"structure_string": "Ho4 Sc4 S12\n1.0\n6.369949 0.000000 0.000000\n0.000000 6.991898 0.000000\n0.000000 0.000000 9.539230\nHo Sc S\n4 4 12\ndirect\n0.458958 0.600904 0.507914 Ho\n0.541042 0.399096 0.007914 Ho\n0.958958 0.899096 0.007914 Ho\n0.041042 0.100904 0.507914 Ho\n0.996059 0.504124 0.261826 Sc\n0.003941 0.495876 0.761826 Sc\n0.496059 0.995876 0.761826 Sc\n0.503941 0.004124 0.261826 Sc\n0.174333 0.813394 0.685333 S\n0.825667 0.186606 0.185333 S\n0.674333 0.686606 0.185333 S\n0.325667 0.313394 0.685333 S\n0.177300 0.818405 0.329506 S\n0.822700 0.181595 0.829506 S\n0.677300 0.681595 0.829506 S\n0.322700 0.318405 0.329506 S\n0.145707 0.548939 0.010421 S\n0.854293 0.451061 0.510421 S\n0.645707 0.951061 0.510421 S\n0.354293 0.048939 0.010421 S\n",
"nsites": 20,
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"elements": [
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"Sc",
"S"
],
"chemical_system": "Ho-S-Sc",
"density": 4.785214720806305,
"density_atomic": 0.047074491364890836,
"volume": 424.8585469564187,
"volume_molar": 12.792789864303113,
"formula_full": "Ho4 Sc4 S12",
"formula_reduced": "HoScS3",
"formula_anonymous": "ABC3",
"energy": -138.88878302,
"energy_per_atom": -6.944439151,
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"energy_uncorrected": -132.85278302,
"band_gap": 1.7663000000000002,
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"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.871000Z",
"spacegroup": 33
},
{
"id": "mp-39647",
"created_at": "2022-09-04T14:47:58.269880Z",
"structure_string": "Na6 Al4 Fe1 Si8 O26\n1.0\n4.051737 7.590440 0.000000\n-4.051737 7.590440 0.000000\n0.000000 4.310085 9.673312\nNa Al Fe Si O\n6 4 1 8 26\ndirect\n0.848161 0.848161 0.885205 Na\n0.730385 0.730385 0.561401 Na\n0.532994 0.532994 0.163340 Na\n0.467006 0.467006 0.836660 Na\n0.269615 0.269615 0.438599 Na\n0.151839 0.151839 0.114795 Na\n0.255635 0.861223 0.657227 Al\n0.138777 0.744365 0.342773 Al\n0.861223 0.255635 0.657227 Al\n0.744365 0.138777 0.342773 Al\n0.000000 0.000000 0.000000 Fe\n0.452596 0.838044 0.345861 Si\n0.459647 0.846221 0.866506 Si\n0.846221 0.459647 0.866506 Si\n0.838044 0.452596 0.345861 Si\n0.161956 0.547404 0.654139 Si\n0.153779 0.540353 0.133494 Si\n0.540353 0.153779 0.133494 Si\n0.547404 0.161956 0.654139 Si\n0.278017 0.921781 0.988029 O\n0.347755 0.935738 0.480884 O\n0.551544 0.992514 0.792365 O\n0.354186 0.739257 0.322538 O\n0.431686 0.795700 0.743972 O\n0.968240 0.968240 0.274930 O\n0.678041 0.678041 0.360120 O\n0.642657 0.642657 0.932831 O\n0.078219 0.721983 0.011971 O\n0.064262 0.652245 0.519116 O\n0.795700 0.431686 0.743972 O\n0.992514 0.551544 0.792365 O\n0.739257 0.354186 0.322538 O\n0.260743 0.645814 0.677462 O\n0.007486 0.448456 0.207635 O\n0.204300 0.568314 0.256028 O\n0.935738 0.347755 0.480884 O\n0.921781 0.278017 0.988029 O\n0.357343 0.357343 0.067169 O\n0.321959 0.321959 0.639880 O\n0.031760 0.031760 0.725070 O\n0.568314 0.204300 0.256028 O\n0.645814 0.260743 0.677462 O\n0.448456 0.007486 0.207635 O\n0.652245 0.064262 0.519116 O\n0.721983 0.078219 0.011971 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
"Na",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Fe-Na-O-Si",
"density": 2.6300313446799137,
"density_atomic": 0.07563087475011783,
"volume": 594.9951015200957,
"volume_molar": 7.962542784143345,
"formula_full": "Na6 Al4 Fe1 Si8 O26",
"formula_reduced": "Na6Al4Fe(Si4O13)2",
"formula_anonymous": "AB4C6D8E26",
"energy": -340.27239094,
"energy_per_atom": -7.561608687555555,
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"band_gap": 2.9163,
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"updated_at": "2021-11-28T01:38:24.446000Z",
"spacegroup": 12
},
{
"id": "mp-1205860",
"created_at": "2022-09-04T14:47:58.278527Z",
"structure_string": "Sr2 In4 As4\n1.0\n-2.162113 -3.744890 0.000000\n-2.162113 3.744890 0.000000\n0.000000 0.000000 -18.272434\nSr In As\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.827478 In\n0.333333 0.666667 0.172522 In\n0.333333 0.666667 0.327478 In\n0.666667 0.333333 0.672522 In\n0.666667 0.333333 0.391730 As\n0.333333 0.666667 0.608270 As\n0.333333 0.666667 0.891730 As\n0.666667 0.333333 0.108270 As\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"In",
"As"
],
"chemical_system": "As-In-Sr",
"density": 5.242571539077907,
"density_atomic": 0.03379528777142782,
"volume": 295.8992409721241,
"volume_molar": 17.819468799112904,
"formula_full": "Sr2 In4 As4",
"formula_reduced": "Sr(InAs)2",
"formula_anonymous": "AB2C2",
"energy": -39.08601879,
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"updated_at": "2021-11-28T01:38:24.651000Z",
"spacegroup": 194
},
{
"id": "mp-1199830",
"created_at": "2022-09-04T14:47:58.286458Z",
"structure_string": "K16 Cd16 B48 H192\n1.0\n-9.067356 -9.067356 9.067356\n-9.067356 9.067356 -9.067356\n9.067356 -9.067356 -9.067356\nK Cd B H\n16 16 48 192\ndirect\n0.128972 0.750000 0.378972 K\n0.371028 0.250000 0.121028 K\n0.750000 0.378972 0.128972 K\n0.250000 0.121028 0.371028 K\n0.378972 0.128972 0.750000 K\n0.121028 0.371028 0.250000 K\n0.871028 0.250000 0.621028 K\n0.628972 0.750000 0.878972 K\n0.250000 0.621028 0.871028 K\n0.750000 0.878972 0.628972 K\n0.621028 0.871028 0.250000 K\n0.878972 0.628972 0.750000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.877105 0.750000 0.127105 Cd\n0.622895 0.250000 0.372895 Cd\n0.750000 0.127105 0.877105 Cd\n0.250000 0.372895 0.622895 Cd\n0.127105 0.877105 0.750000 Cd\n0.372895 0.622895 0.250000 Cd\n0.122895 0.250000 0.872895 Cd\n0.377105 0.750000 0.627105 Cd\n0.250000 0.872895 0.122895 Cd\n0.750000 0.627105 0.377105 Cd\n0.872895 0.122895 0.250000 Cd\n0.627105 0.377105 0.750000 Cd\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.611796 0.117675 0.934818 B\n0.317143 0.382325 0.494121 B\n0.888204 0.323022 0.005879 B\n0.182857 0.176978 0.565182 B\n0.117675 0.934818 0.611796 B\n0.382325 0.494121 0.317143 B\n0.323022 0.005879 0.888204 B\n0.176978 0.565182 0.182857 B\n0.934818 0.611796 0.117675 B\n0.494121 0.317143 0.382325 B\n0.005879 0.888204 0.323022 B\n0.565182 0.182857 0.176978 B\n0.388204 0.882325 0.065182 B\n0.682857 0.617675 0.505879 B\n0.111796 0.676978 0.994121 B\n0.817143 0.823022 0.434818 B\n0.882325 0.065182 0.388204 B\n0.617675 0.505879 0.682857 B\n0.676978 0.994121 0.111796 B\n0.823022 0.434818 0.817143 B\n0.065182 0.388204 0.882325 B\n0.505879 0.682857 0.617675 B\n0.994121 0.111796 0.676978 B\n0.434818 0.817143 0.823022 B\n0.266045 0.893774 0.294023 B\n0.900250 0.606226 0.372271 B\n0.233955 0.027979 0.127729 B\n0.599750 0.472021 0.205977 B\n0.893774 0.294023 0.266045 B\n0.606226 0.372271 0.900250 B\n0.027979 0.127729 0.233955 B\n0.472021 0.205977 0.599750 B\n0.294023 0.266045 0.893774 B\n0.372271 0.900250 0.606226 B\n0.127729 0.233955 0.027979 B\n0.205977 0.599750 0.472021 B\n0.733955 0.106226 0.705977 B\n0.099750 0.393774 0.627729 B\n0.766045 0.972021 0.872271 B\n0.400250 0.527979 0.794023 B\n0.106226 0.705977 0.733955 B\n0.393774 0.627729 0.099750 B\n0.972021 0.872271 0.766045 B\n0.527979 0.794023 0.400250 B\n0.705977 0.733955 0.106226 B\n0.627729 0.099750 0.393774 B\n0.872271 0.766045 0.972021 B\n0.794023 0.400250 0.527979 B\n0.549036 0.145375 0.938563 H\n0.293188 0.354625 0.403661 H\n0.950964 0.389526 0.096339 H\n0.206812 0.110474 0.561437 H\n0.145375 0.938563 0.549036 H\n0.354625 0.403661 0.293188 H\n0.389526 0.096339 0.950964 H\n0.110474 0.561437 0.206812 H\n0.938563 0.549036 0.145375 H\n0.403661 0.293188 0.354625 H\n0.096339 0.950964 0.389526 H\n0.561437 0.206812 0.110474 H\n0.450964 0.854625 0.061437 H\n0.706812 0.645375 0.596339 H\n0.049036 0.610474 0.903661 H\n0.793188 0.889526 0.438563 H\n0.854625 0.061437 0.450964 H\n0.645375 0.596339 0.706812 H\n0.610474 0.903661 0.049036 H\n0.889526 0.438563 0.793188 H\n0.061437 0.450964 0.854625 H\n0.596339 0.706812 0.645375 H\n0.903661 0.049036 0.610474 H\n0.438563 0.793188 0.889526 H\n0.696054 0.176351 0.014501 H\n0.338150 0.323649 0.519703 H\n0.803946 0.318447 0.980297 H\n0.161850 0.181553 0.485499 H\n0.176351 0.014501 0.696054 H\n0.323649 0.519703 0.338150 H\n0.318447 0.980297 0.803946 H\n0.181553 0.485499 0.161850 H\n0.014501 0.696054 0.176351 H\n0.519703 0.338150 0.323649 H\n0.980297 0.803946 0.318447 H\n0.485499 0.161850 0.181553 H\n0.303946 0.823649 0.985499 H\n0.661850 0.676351 0.480297 H\n0.196054 0.681553 0.019703 H\n0.838150 0.818447 0.514501 H\n0.823649 0.985499 0.303946 H\n0.676351 0.480297 0.661850 H\n0.681553 0.019703 0.196054 H\n0.818447 0.514501 0.838150 H\n0.985499 0.303946 0.823649 H\n0.480297 0.661850 0.676351 H\n0.019703 0.196054 0.681553 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"id": "mp-1028208",
"created_at": "2022-09-04T14:47:58.305024Z",
"structure_string": "Li1 Mg14 Al1\n1.0\n6.298757 0.000000 0.000000\n-3.149379 5.454883 0.000000\n0.000000 0.000000 10.365965\nLi Mg Al\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Li\n0.165976 0.832987 0.125000 Mg\n0.167553 0.833776 0.625000 Mg\n0.667013 0.334024 0.125000 Mg\n0.666224 0.332447 0.625000 Mg\n0.667013 0.832987 0.125000 Mg\n0.666224 0.833776 0.625000 Mg\n0.332053 0.167947 0.374174 Mg\n0.332053 0.167947 0.875826 Mg\n0.332053 0.664108 0.374174 Mg\n0.332053 0.664108 0.875826 Mg\n0.835892 0.167947 0.374174 Mg\n0.835892 0.167947 0.875826 Mg\n0.833333 0.666667 0.375611 Mg\n0.833333 0.666667 0.874389 Mg\n0.166667 0.333333 0.125000 Al\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Al"
],
"chemical_system": "Al-Li-Mg",
"density": 1.7445932537541218,
"density_atomic": 0.04492312406224739,
"volume": 356.1640098277609,
"volume_molar": 13.405436255179994,
"formula_full": "Li1 Mg14 Al1",
"formula_reduced": "LiMg14Al",
"formula_anonymous": "ABC14",
"energy": -28.15092536,
"energy_per_atom": -1.759432835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.15092536,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.28e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.892000Z",
"spacegroup": 187
}
]
}