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{
"id": "mp-1219719",
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"structure_string": "Sm4 V20 Cu15 O60\n1.0\n11.106222 -5.241872 0.000000\n11.106222 5.241872 0.000000\n8.632183 0.000000 8.735606\nSm V Cu O\n4 20 15 60\ndirect\n0.800946 0.800946 0.800946 Sm\n0.600754 0.600754 0.600754 Sm\n0.399246 0.399246 0.399246 Sm\n0.199054 0.199054 0.199054 Sm\n0.902350 0.902350 0.902350 V\n0.097650 0.097650 0.097650 V\n0.300060 0.300060 0.300060 V\n0.699940 0.699940 0.699940 V\n0.500000 0.500000 0.500000 V\n0.190899 0.712615 0.194250 V\n0.400814 0.897755 0.402512 V\n0.599186 0.102245 0.597488 V\n0.000000 0.500000 0.000000 V\n0.809101 0.287385 0.805750 V\n0.194250 0.190899 0.712615 V\n0.402512 0.400814 0.897755 V\n0.597488 0.599186 0.102245 V\n0.000000 0.000000 0.500000 V\n0.805750 0.809101 0.287385 V\n0.287385 0.805750 0.809101 V\n0.500000 0.000000 0.000000 V\n0.712615 0.194250 0.190899 V\n0.102245 0.597488 0.599186 V\n0.897755 0.402512 0.400814 V\n0.500000 0.000000 0.500000 Cu\n0.699736 0.200603 0.700405 Cu\n0.898195 0.402001 0.900301 Cu\n0.300264 0.799397 0.299595 Cu\n0.101805 0.597999 0.099699 Cu\n0.099699 0.101805 0.597999 Cu\n0.299595 0.300264 0.799397 Cu\n0.500000 0.500000 0.000000 Cu\n0.900301 0.898195 0.402001 Cu\n0.700405 0.699736 0.200603 Cu\n0.402001 0.900301 0.898195 Cu\n0.597999 0.099699 0.101805 Cu\n0.799397 0.299595 0.300264 Cu\n0.200603 0.700405 0.699736 Cu\n0.000000 0.500000 0.500000 Cu\n0.196162 0.380073 0.671139 O\n0.999472 0.179228 0.469894 O\n0.790783 0.976189 0.285642 O\n0.599215 0.774761 0.075392 O\n0.399568 0.575418 0.876475 O\n0.000528 0.820772 0.530106 O\n0.803838 0.619927 0.328861 O\n0.600432 0.424582 0.123525 O\n0.400785 0.225239 0.924608 O\n0.209217 0.023811 0.714358 O\n0.084608 0.896043 0.212514 O\n0.883954 0.700717 0.004618 O\n0.682346 0.507761 0.802784 O\n0.480886 0.303330 0.604223 O\n0.282469 0.109335 0.400613 O\n0.116046 0.299283 0.995382 O\n0.915392 0.103957 0.787486 O\n0.717531 0.890665 0.599387 O\n0.519114 0.696670 0.395777 O\n0.317654 0.492239 0.197216 O\n0.123525 0.600432 0.424582 O\n0.924608 0.400785 0.225239 O\n0.714358 0.209217 0.023811 O\n0.530106 0.000528 0.820772 O\n0.328861 0.803838 0.619927 O\n0.075392 0.599215 0.774761 O\n0.876475 0.399568 0.575418 O\n0.671139 0.196162 0.380073 O\n0.469894 0.999472 0.179228 O\n0.285642 0.790783 0.976189 O\n0.395777 0.519114 0.696670 O\n0.197216 0.317654 0.492239 O\n0.995382 0.116046 0.299283 O\n0.787486 0.915392 0.103957 O\n0.599387 0.717531 0.890665 O\n0.802784 0.682346 0.507761 O\n0.604223 0.480886 0.303330 O\n0.400613 0.282469 0.109335 O\n0.212514 0.084608 0.896043 O\n0.004618 0.883954 0.700717 O\n0.303330 0.604223 0.480886 O\n0.109335 0.400613 0.282469 O\n0.896043 0.212514 0.084608 O\n0.700717 0.004618 0.883954 O\n0.507761 0.802784 0.682346 O\n0.890665 0.599387 0.717531 O\n0.696670 0.395777 0.519114 O\n0.492239 0.197216 0.317654 O\n0.299283 0.995382 0.116046 O\n0.103957 0.787486 0.915392 O\n0.976189 0.285642 0.790783 O\n0.774761 0.075392 0.599215 O\n0.575418 0.876475 0.399568 O\n0.380073 0.671139 0.196162 O\n0.179228 0.469894 0.999472 O\n0.225239 0.924608 0.400785 O\n0.023811 0.714358 0.209217 O\n0.820772 0.530106 0.000528 O\n0.619927 0.328861 0.803838 O\n0.424582 0.123525 0.600432 O\n",
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"elements": [
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"O"
],
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"density": 5.768581812869349,
"density_atomic": 0.09733284077408634,
"volume": 1017.1284348905752,
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"formula_full": "Sm4 V20 Cu15 O60",
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"energy": -771.36603458,
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"updated_at": "2021-11-28T01:34:33.787000Z",
"spacegroup": 148
},
{
"id": "mp-1221582",
"created_at": "2022-09-04T14:46:55.005599Z",
"structure_string": "Na4 V20 Cu15 O60\n1.0\n11.025870 -5.197635 0.000000\n11.025870 5.197635 0.000000\n8.575687 0.000000 8.662726\nNa V Cu O\n4 20 15 60\ndirect\n0.800181 0.800181 0.800181 Na\n0.600525 0.600525 0.600525 Na\n0.399475 0.399475 0.399475 Na\n0.199819 0.199819 0.199819 Na\n0.900992 0.900992 0.900992 V\n0.099008 0.099008 0.099008 V\n0.300107 0.300107 0.300107 V\n0.500000 0.500000 0.500000 V\n0.699893 0.699893 0.699893 V\n0.599607 0.100197 0.598837 V\n0.806684 0.294704 0.801286 V\n0.000000 0.500000 0.000000 V\n0.193316 0.705296 0.198714 V\n0.400393 0.899803 0.401163 V\n0.000000 0.000000 0.500000 V\n0.198714 0.193316 0.705296 V\n0.401163 0.400393 0.899803 V\n0.598837 0.599607 0.100197 V\n0.801286 0.806684 0.294704 V\n0.294704 0.801286 0.806684 V\n0.500000 0.000000 0.000000 V\n0.705296 0.198714 0.193316 V\n0.899803 0.401164 0.400393 V\n0.100197 0.598837 0.599607 V\n0.500000 0.000000 0.500000 Cu\n0.699796 0.199361 0.700890 Cu\n0.899003 0.400577 0.900890 Cu\n0.100997 0.599423 0.099110 Cu\n0.300204 0.800639 0.299110 Cu\n0.099110 0.100997 0.599423 Cu\n0.299110 0.300204 0.800639 Cu\n0.500000 0.500000 0.000000 Cu\n0.700890 0.699796 0.199361 Cu\n0.900890 0.899003 0.400577 Cu\n0.400577 0.900890 0.899003 Cu\n0.599423 0.099110 0.100997 Cu\n0.800639 0.299110 0.300204 Cu\n0.000000 0.500000 0.500000 Cu\n0.199361 0.700890 0.699796 Cu\n0.195232 0.374548 0.680932 O\n0.995841 0.175314 0.479281 O\n0.793662 0.969360 0.285647 O\n0.594802 0.774242 0.082679 O\n0.395802 0.571754 0.883571 O\n0.004159 0.824686 0.520719 O\n0.804768 0.625452 0.319068 O\n0.604198 0.428246 0.116429 O\n0.405198 0.225758 0.917321 O\n0.206338 0.030640 0.714353 O\n0.083299 0.900276 0.212303 O\n0.882837 0.701744 0.011130 O\n0.681032 0.505138 0.810287 O\n0.481857 0.305368 0.609016 O\n0.283716 0.105946 0.406494 O\n0.117163 0.298256 0.988870 O\n0.916701 0.099724 0.787697 O\n0.716284 0.894054 0.593506 O\n0.518143 0.694632 0.390984 O\n0.318968 0.494862 0.189713 O\n0.116429 0.604198 0.428246 O\n0.917321 0.405198 0.225758 O\n0.714353 0.206338 0.030640 O\n0.520719 0.004159 0.824686 O\n0.319068 0.804768 0.625452 O\n0.082679 0.594802 0.774242 O\n0.883571 0.395802 0.571754 O\n0.680932 0.195232 0.374548 O\n0.479281 0.995841 0.175314 O\n0.285647 0.793662 0.969360 O\n0.390984 0.518143 0.694632 O\n0.189713 0.318968 0.494862 O\n0.988870 0.117163 0.298256 O\n0.787697 0.916701 0.099724 O\n0.593506 0.716284 0.894054 O\n0.810287 0.681032 0.505138 O\n0.609016 0.481857 0.305368 O\n0.406494 0.283716 0.105946 O\n0.212303 0.083299 0.900276 O\n0.011130 0.882837 0.701744 O\n0.305368 0.609016 0.481857 O\n0.105946 0.406494 0.283716 O\n0.900276 0.212303 0.083299 O\n0.701744 0.011130 0.882837 O\n0.505138 0.810287 0.681032 O\n0.894054 0.593506 0.716284 O\n0.694632 0.390984 0.518143 O\n0.494862 0.189713 0.318968 O\n0.298256 0.988870 0.117163 O\n0.099724 0.787697 0.916701 O\n0.969360 0.285647 0.793662 O\n0.774242 0.082679 0.594802 O\n0.571754 0.883571 0.395802 O\n0.374548 0.680932 0.195232 O\n0.175314 0.479281 0.995841 O\n0.225758 0.917321 0.405198 O\n0.030640 0.714353 0.206338 O\n0.824686 0.520719 0.004159 O\n0.625452 0.319068 0.804768 O\n0.428246 0.116429 0.604198 O\n",
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"spacegroup": 148
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{
"id": "mp-1204993",
"created_at": "2022-09-04T14:40:54.943677Z",
"structure_string": "Mg38 Al8 Zn30\n1.0\n4.987062 -7.128379 0.000000\n4.987062 7.128379 0.000000\n0.000000 0.000000 19.516761\nMg Al Zn\n38 8 30\ndirect\n0.319334 0.956950 0.476216 Mg\n0.043050 0.680666 0.523784 Mg\n0.319334 0.956950 0.023784 Mg\n0.043050 0.680666 0.976216 Mg\n0.680666 0.043050 0.523784 Mg\n0.956950 0.319334 0.476216 Mg\n0.680666 0.043050 0.976216 Mg\n0.956950 0.319334 0.023784 Mg\n0.580530 0.178626 0.381361 Mg\n0.821374 0.419470 0.618639 Mg\n0.580530 0.178626 0.118639 Mg\n0.821374 0.419470 0.881361 Mg\n0.419470 0.821374 0.618639 Mg\n0.178626 0.580530 0.381361 Mg\n0.419470 0.821374 0.881361 Mg\n0.178626 0.580530 0.118639 Mg\n0.648857 0.020873 0.250000 Mg\n0.979127 0.351143 0.750000 Mg\n0.351143 0.979127 0.750000 Mg\n0.020873 0.648857 0.250000 Mg\n0.424112 0.676841 0.250000 Mg\n0.323159 0.575888 0.750000 Mg\n0.575888 0.323159 0.750000 Mg\n0.676841 0.424112 0.250000 Mg\n0.178306 0.178306 0.376947 Mg\n0.821694 0.821694 0.623053 Mg\n0.178306 0.178306 0.123053 Mg\n0.821694 0.821694 0.876947 Mg\n0.283265 0.283265 0.975613 Mg\n0.716735 0.716735 0.024387 Mg\n0.283265 0.283265 0.524387 Mg\n0.716735 0.716735 0.475613 Mg\n0.479087 0.479087 0.381234 Mg\n0.520913 0.520913 0.618766 Mg\n0.479087 0.479087 0.118766 Mg\n0.520913 0.520913 0.881234 Mg\n0.002448 0.002448 0.250000 Mg\n0.997552 0.997552 0.750000 Mg\n0.292502 0.914043 0.320876 Al\n0.085957 0.707499 0.679124 Al\n0.292502 0.914043 0.179124 Al\n0.085957 0.707499 0.820876 Al\n0.707499 0.085957 0.679124 Al\n0.914043 0.292502 0.320876 Al\n0.707499 0.085957 0.820876 Al\n0.914043 0.292502 0.179124 Al\n0.512063 0.826359 0.387972 Zn\n0.173641 0.487937 0.612028 Zn\n0.512063 0.826359 0.112028 Zn\n0.173641 0.487937 0.887972 Zn\n0.487937 0.173641 0.612028 Zn\n0.826359 0.512063 0.387972 Zn\n0.487937 0.173641 0.887972 Zn\n0.826359 0.512063 0.112028 Zn\n0.824982 0.015599 0.388938 Zn\n0.984401 0.175018 0.611062 Zn\n0.824982 0.015599 0.111062 Zn\n0.984401 0.175018 0.888938 Zn\n0.175018 0.984401 0.611062 Zn\n0.015599 0.824982 0.388938 Zn\n0.175018 0.984401 0.888938 Zn\n0.015599 0.824982 0.111062 Zn\n0.376339 0.195317 0.250000 Zn\n0.804683 0.623661 0.750000 Zn\n0.623661 0.804683 0.750000 Zn\n0.195317 0.376339 0.250000 Zn\n0.265534 0.265534 0.817002 Zn\n0.734466 0.734466 0.182998 Zn\n0.265534 0.265534 0.682998 Zn\n0.734466 0.734466 0.317002 Zn\n0.368604 0.631396 0.500000 Zn\n0.368604 0.631396 0.000000 Zn\n0.631396 0.368604 0.500000 Zn\n0.631396 0.368604 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n",
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"formula_full": "Mg38 Al8 Zn30",
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{
"id": "mp-1218804",
"created_at": "2022-09-04T14:47:19.573121Z",
"structure_string": "Sr4 In17 Au15\n1.0\n4.400585 0.000000 0.000000\n0.000000 12.850772 0.000000\n0.000000 0.539911 15.349045\nSr In Au\n4 17 15\ndirect\n0.500000 0.391226 0.795072 Sr\n0.500000 0.106702 0.292543 Sr\n0.000000 0.607143 0.205930 Sr\n0.000000 0.896986 0.707833 Sr\n0.500000 0.279243 0.525176 In\n0.500000 0.222826 0.028156 In\n0.000000 0.719599 0.470868 In\n0.000000 0.777203 0.975223 In\n0.500000 0.908997 0.502895 In\n0.500000 0.588496 0.003318 In\n0.000000 0.083088 0.500051 In\n0.000000 0.412912 0.995961 In\n0.500000 0.702050 0.803690 In\n0.500000 0.811146 0.290302 In\n0.000000 0.306934 0.208645 In\n0.000000 0.188175 0.708881 In\n0.000000 0.603617 0.687864 In\n0.500000 0.514734 0.563192 In\n0.500000 0.980354 0.077662 In\n0.000000 0.477034 0.415584 In\n0.000000 0.022256 0.922226 In\n0.500000 0.078059 0.621967 Au\n0.500000 0.417635 0.121191 Au\n0.000000 0.921238 0.378358 Au\n0.000000 0.582749 0.874221 Au\n0.500000 0.728463 0.609965 Au\n0.500000 0.763831 0.102632 Au\n0.000000 0.260811 0.395532 Au\n0.000000 0.236760 0.898732 Au\n0.500000 0.890635 0.885731 Au\n0.500000 0.615362 0.376209 Au\n0.000000 0.116920 0.120583 Au\n0.000000 0.387108 0.625214 Au\n0.500000 0.106714 0.809474 Au\n0.500000 0.394969 0.307876 Au\n0.000000 0.898028 0.191244 Au\n",
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"formula_full": "Sr4 In17 Au15",
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{
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"nsites": 152,
"nelements": 2,
"elements": [
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],
"chemical_system": "F-Sb",
"density": 4.088260677865123,
"density_atomic": 0.06059220471146401,
"volume": 2508.5735157486633,
"volume_molar": 9.938804485951664,
"formula_full": "Sb32 F120",
"formula_reduced": "Sb4F15",
"formula_anonymous": "A4B15",
"energy": -767.19884319,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -711.75884319,
"band_gap": 3.5793,
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"total_magnetization": 0.0002639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.785000Z",
"spacegroup": 29
},
{
"id": "mp-21895",
"created_at": "2022-09-04T14:39:06.387645Z",
"structure_string": "Na30 Pb8\n1.0\n-6.666042 6.666042 6.666042\n6.666042 -6.666042 6.666042\n6.666042 6.666042 -6.666042\nNa Pb\n30 8\ndirect\n0.625000 0.375000 0.250000 Na\n0.250000 0.625000 0.375000 Na\n0.750000 0.875000 0.125000 Na\n0.125000 0.750000 0.875000 Na\n0.375000 0.250000 0.625000 Na\n0.875000 0.125000 0.750000 Na\n0.083748 0.276906 0.116752 Na\n0.693157 0.033003 0.916252 Na\n0.883248 0.466997 0.160154 Na\n0.160154 0.883248 0.466997 Na\n0.339846 0.806843 0.723094 Na\n0.723094 0.339846 0.806843 Na\n0.033003 0.916252 0.693157 Na\n0.223094 0.306843 0.839846 Na\n0.193157 0.416252 0.533003 Na\n0.966997 0.383248 0.660154 Na\n0.306843 0.839846 0.223094 Na\n0.533003 0.193157 0.416252 Na\n0.383248 0.660154 0.966997 Na\n0.116752 0.083748 0.276906 Na\n0.276906 0.116752 0.083748 Na\n0.839846 0.223094 0.306843 Na\n0.416252 0.533003 0.193157 Na\n0.660154 0.966997 0.383248 Na\n0.616752 0.776906 0.583748 Na\n0.583748 0.616752 0.776906 Na\n0.776906 0.583748 0.616752 Na\n0.806843 0.723094 0.339846 Na\n0.916252 0.693157 0.033003 Na\n0.466997 0.160154 0.883248 Na\n0.417424 0.417424 0.417424 Pb\n0.500000 0.000000 0.582576 Pb\n0.582576 0.500000 0.000000 Pb\n0.000000 0.582576 0.500000 Pb\n0.082576 0.500000 0.000000 Pb\n0.000000 0.082576 0.500000 Pb\n0.500000 0.000000 0.082576 Pb\n0.917424 0.917424 0.917424 Pb\n",
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"elements": [
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],
"chemical_system": "Na-Pb",
"density": 3.289669644210366,
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"volume": 1184.8520608453302,
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"formula_full": "Na30 Pb8",
"formula_reduced": "Na15Pb4",
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"energy": -74.55185731,
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"updated_at": "2021-11-28T01:34:31.745000Z",
"spacegroup": 220
}
]
}