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{
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{
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{
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"structure_string": "Ba1 As1 Pd1\n1.0\n2.197093 -3.805476 0.000000\n2.197093 3.805476 0.000000\n0.000000 0.000000 4.830207\nBa As Pd\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.500000 As\n0.333333 0.666667 0.500000 Pd\n",
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"spacegroup": 187
},
{
"id": "mp-752482",
"created_at": "2022-09-04T14:44:23.946993Z",
"structure_string": "Li2 V6 F20\n1.0\n6.564161 0.000000 0.000000\n0.000000 7.458160 0.000000\n0.000000 0.000000 7.883650\nLi V F\n2 6 20\ndirect\n0.317185 0.000000 0.250000 Li\n0.682815 0.000000 0.750000 Li\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.234928 0.500000 V\n0.000000 0.234928 0.000000 V\n0.000000 0.765072 0.500000 V\n0.000000 0.765072 0.000000 V\n0.461310 0.500000 0.750000 F\n0.538690 0.500000 0.250000 F\n0.000000 0.500000 0.000000 F\n0.301402 0.301146 0.028931 F\n0.698598 0.301146 0.971069 F\n0.301402 0.301146 0.471069 F\n0.698598 0.301146 0.528931 F\n0.952175 0.231167 0.250000 F\n0.047825 0.231167 0.750000 F\n0.166110 0.000000 0.449599 F\n0.833890 0.000000 0.550401 F\n0.166110 0.000000 0.050401 F\n0.833890 0.000000 0.949599 F\n0.047825 0.768833 0.750000 F\n0.952175 0.768833 0.250000 F\n0.301402 0.698854 0.028931 F\n0.698598 0.698854 0.971069 F\n0.301402 0.698854 0.471069 F\n0.698598 0.698854 0.528931 F\n0.000000 0.500000 0.500000 F\n",
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"formula_full": "Li2 V6 F20",
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{
"id": "mp-756754",
"created_at": "2022-09-04T14:44:23.774945Z",
"structure_string": "Ti2 Co10 O24\n1.0\n2.467860 4.286925 0.000947\n-4.952561 -0.002608 0.001485\n-0.005583 0.008255 19.503290\nTi Co O\n2 10 24\ndirect\n0.000060 0.000040 0.999761 Ti\n0.999947 0.999989 0.500074 Ti\n0.500009 0.999990 0.250020 Co\n0.500014 0.999974 0.749993 Co\n0.833323 0.666601 0.749993 Co\n0.166685 0.333342 0.250019 Co\n0.166694 0.333352 0.749991 Co\n0.833320 0.666616 0.250020 Co\n0.333431 0.666774 0.000106 Co\n0.333285 0.666744 0.499932 Co\n0.666549 0.333230 0.499933 Co\n0.666705 0.333338 0.000105 Co\n0.165776 0.999295 0.297665 O\n0.166213 0.999761 0.797878 O\n0.833742 0.999700 0.202377 O\n0.833786 0.000182 0.702106 O\n0.344884 0.999849 0.050200 O\n0.344962 0.999733 0.550178 O\n0.655019 0.000233 0.449796 O\n0.654950 0.000267 0.949831 O\n0.655171 0.655111 0.050155 O\n0.654771 0.654884 0.550094 O\n0.000178 0.655442 0.449839 O\n0.000235 0.655235 0.949888 O\n0.999914 0.344569 0.050152 O\n0.999619 0.344661 0.550101 O\n0.344893 0.344959 0.449841 O\n0.345278 0.345306 0.949892 O\n0.500580 0.333842 0.202488 O\n0.500124 0.333363 0.702212 O\n0.166522 0.667034 0.202491 O\n0.166931 0.667007 0.702209 O\n0.833085 0.333421 0.297554 O\n0.833095 0.332934 0.797777 O\n0.500332 0.666617 0.297551 O\n0.499914 0.666607 0.797776 O\n",
"nsites": 36,
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"volume": 413.95374216533895,
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"formula_full": "Ti2 Co10 O24",
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"formula_anonymous": "AB5C12",
"energy": -256.68885086,
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"updated_at": "2021-11-28T01:36:41.378000Z",
"spacegroup": 12
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{
"id": "mp-1522193",
"created_at": "2022-09-04T14:44:23.788614Z",
"structure_string": "K1 Ba1 Sm1 Mn1 O6\n1.0\n0.000000 -4.224454 -4.224454\n4.224454 0.000000 -4.224454\n4.224454 -4.224454 0.000000\nK Ba Sm Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 -0.000000 Mn\n0.772403 0.227597 0.227597 O\n0.227597 0.772403 0.772403 O\n0.772403 0.227597 0.772403 O\n0.227597 0.772403 0.227597 O\n0.772403 0.772403 0.227597 O\n0.227597 0.227597 0.772403 O\n",
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"density_atomic": 0.066322096774599,
"volume": 150.77931015941502,
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"formula_full": "K1 Ba1 Sm1 Mn1 O6",
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"updated_at": "2021-11-28T01:36:44.299000Z",
"spacegroup": 216
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{
"id": "mp-756308",
"created_at": "2022-09-04T14:44:23.792231Z",
"structure_string": "Li4 Ti3 Fe3 Sn2 O16\n1.0\n3.000982 5.235216 0.000000\n-3.000982 5.235216 0.000000\n0.000000 0.126457 9.828512\nLi Ti Fe Sn O\n4 3 3 2 16\ndirect\n0.663314 0.663314 0.104511 Li\n0.999742 0.999742 0.007320 Li\n0.001353 0.001353 0.507867 Li\n0.330180 0.330180 0.602966 Li\n0.170568 0.170568 0.282569 Ti\n0.341008 0.833128 0.785303 Ti\n0.833128 0.341008 0.785303 Ti\n0.828735 0.828735 0.787123 Fe\n0.170278 0.661014 0.286935 Fe\n0.661014 0.170278 0.286935 Fe\n0.668702 0.668702 0.507243 Sn\n0.340216 0.340216 0.009527 Sn\n0.326818 0.841099 0.397501 O\n0.516927 0.516927 0.665433 O\n0.649942 0.649942 0.895919 O\n0.011153 0.011153 0.693970 O\n0.005039 0.005039 0.193308 O\n0.841099 0.326818 0.397501 O\n0.502491 0.960358 0.657125 O\n0.960358 0.502491 0.657125 O\n0.167303 0.167303 0.896675 O\n0.840993 0.840993 0.402226 O\n0.035535 0.475550 0.161011 O\n0.475550 0.035535 0.161011 O\n0.324740 0.324740 0.393920 O\n0.172304 0.680339 0.901500 O\n0.481521 0.481521 0.162903 O\n0.680339 0.172304 0.901500 O\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:44:23.810237Z",
"structure_string": "Ta16 Bi32 Br56 O16\n1.0\n14.993703 0.000000 0.000000\n0.000000 14.993703 0.000000\n0.000000 0.000000 18.526910\nTa Bi Br O\n16 32 56 16\ndirect\n0.148892 0.380937 0.500000 Ta\n0.000000 0.500000 0.136975 Ta\n0.500000 0.000000 0.363025 Ta\n0.500000 0.000000 0.136975 Ta\n0.880937 0.648892 0.000000 Ta\n0.000000 0.500000 0.636975 Ta\n0.619063 0.148892 0.500000 Ta\n0.380937 0.851108 0.500000 Ta\n0.500000 0.000000 0.863025 Ta\n0.351108 0.880937 0.000000 Ta\n0.000000 0.500000 0.863025 Ta\n0.500000 0.000000 0.636975 Ta\n0.119063 0.351108 0.000000 Ta\n0.000000 0.500000 0.363025 Ta\n0.851108 0.619063 0.500000 Ta\n0.648892 0.119063 0.000000 Ta\n0.904063 0.888874 0.331608 Bi\n0.008613 0.853094 0.813714 Bi\n0.388874 0.404063 0.831608 Bi\n0.111126 0.904063 0.331608 Bi\n0.008613 0.853094 0.186286 Bi\n0.491387 0.353094 0.313714 Bi\n0.646906 0.491387 0.313714 Bi\n0.111126 0.904063 0.668392 Bi\n0.991387 0.146906 0.186286 Bi\n0.853094 0.991387 0.186286 Bi\n0.508613 0.646906 0.313714 Bi\n0.095937 0.111126 0.668392 Bi\n0.904063 0.888874 0.668392 Bi\n0.853094 0.991387 0.813714 Bi\n0.388874 0.404063 0.168392 Bi\n0.404063 0.611126 0.168392 Bi\n0.146906 0.008613 0.813714 Bi\n0.888874 0.095937 0.331608 Bi\n0.646906 0.491387 0.686286 Bi\n0.146906 0.008613 0.186286 Bi\n0.404063 0.611126 0.831608 Bi\n0.611126 0.595937 0.168392 Bi\n0.595937 0.388874 0.831608 Bi\n0.611126 0.595937 0.831608 Bi\n0.595937 0.388874 0.168392 Bi\n0.508613 0.646906 0.686286 Bi\n0.353094 0.508613 0.313714 Bi\n0.095937 0.111126 0.331608 Bi\n0.491387 0.353094 0.686286 Bi\n0.991387 0.146906 0.813714 Bi\n0.888874 0.095937 0.668392 Bi\n0.353094 0.508613 0.686286 Bi\n0.611660 0.875667 0.852697 Br\n0.875667 0.388340 0.147303 Br\n0.244337 0.954226 0.500000 Br\n0.584339 0.084339 0.750000 Br\n0.375667 0.111660 0.352697 Br\n0.014274 0.752534 0.000000 Br\n0.454226 0.744337 0.000000 Br\n0.624333 0.888340 0.647303 Br\n0.415661 0.915661 0.750000 Br\n0.258098 0.809539 0.100631 Br\n0.741902 0.190461 0.100631 Br\n0.252534 0.514274 0.500000 Br\n0.545774 0.255663 0.000000 Br\n0.045774 0.244337 0.500000 Br\n0.611660 0.875667 0.147303 Br\n0.690461 0.241902 0.600631 Br\n0.758098 0.690461 0.399369 Br\n0.241902 0.309539 0.600631 Br\n0.747466 0.485726 0.500000 Br\n0.111660 0.624333 0.647303 Br\n0.888340 0.375667 0.352697 Br\n0.309539 0.758098 0.399369 Br\n0.111660 0.624333 0.352697 Br\n0.255663 0.454226 0.000000 Br\n0.741902 0.190461 0.899369 Br\n0.915661 0.584339 0.750000 Br\n0.888340 0.375667 0.647303 Br\n0.809539 0.741902 0.899369 Br\n0.985726 0.247466 0.000000 Br\n0.190461 0.258098 0.899369 Br\n0.415661 0.915661 0.250000 Br\n0.752534 0.985726 0.000000 Br\n0.584339 0.084339 0.250000 Br\n0.915661 0.584339 0.250000 Br\n0.247466 0.014274 0.000000 Br\n0.258098 0.809539 0.899369 Br\n0.375667 0.111660 0.647303 Br\n0.084339 0.415661 0.250000 Br\n0.624333 0.888340 0.352697 Br\n0.744337 0.545774 0.000000 Br\n0.190461 0.258098 0.100631 Br\n0.758098 0.690461 0.600631 Br\n0.875667 0.388340 0.852697 Br\n0.485726 0.252534 0.500000 Br\n0.124333 0.611660 0.147303 Br\n0.690461 0.241902 0.399369 Br\n0.954226 0.755663 0.500000 Br\n0.809539 0.741902 0.100631 Br\n0.388340 0.124333 0.147303 Br\n0.309539 0.758098 0.600631 Br\n0.084339 0.415661 0.750000 Br\n0.241902 0.309539 0.399369 Br\n0.388340 0.124333 0.852697 Br\n0.124333 0.611660 0.852697 Br\n0.514274 0.747466 0.500000 Br\n0.755663 0.045774 0.500000 Br\n0.063208 0.426080 0.926468 O\n0.936792 0.573920 0.926468 O\n0.436792 0.926080 0.426468 O\n0.936792 0.573920 0.073532 O\n0.926080 0.563208 0.573532 O\n0.073920 0.436792 0.426468 O\n0.563208 0.073920 0.573532 O\n0.436792 0.926080 0.573532 O\n0.926080 0.563208 0.426468 O\n0.563208 0.073920 0.426468 O\n0.426080 0.936792 0.926468 O\n0.426080 0.936792 0.073532 O\n0.073920 0.436792 0.573532 O\n0.573920 0.063208 0.073532 O\n0.573920 0.063208 0.926468 O\n0.063208 0.426080 0.073532 O\n",
"nsites": 120,
"nelements": 4,
"elements": [
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"Bi",
"Br",
"O"
],
"chemical_system": "Bi-Br-O-Ta",
"density": 5.706418512473721,
"density_atomic": 0.02881114023488944,
"volume": 4165.055566064808,
"volume_molar": 20.90212574338646,
"formula_full": "Ta16 Bi32 Br56 O16",
"formula_reduced": "Ta2Bi4Br7O2",
"formula_anonymous": "A2B2C4D7",
"energy": -652.90981383,
"energy_per_atom": -5.440915115249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -612.01381383,
"band_gap": 0.4864999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001975,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.815000Z",
"spacegroup": 128
},
{
"id": "mp-1196730",
"created_at": "2022-09-04T14:44:23.814010Z",
"structure_string": "Y4 Al6 Fe28\n1.0\n0.000000 0.000000 -8.210283\n-4.274902 -7.403549 0.000000\n-4.274902 7.403549 0.000000\nY Al Fe\n4 6 28\ndirect\n0.750000 0.999965 0.000035 Y\n0.250000 0.000035 0.999965 Y\n0.250000 0.666531 0.333469 Y\n0.750000 0.333469 0.666531 Y\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.611574 0.666657 0.333343 Fe\n0.388426 0.333343 0.666657 Fe\n0.111574 0.333343 0.666657 Fe\n0.888426 0.666657 0.333343 Fe\n0.750000 0.676980 0.029544 Fe\n0.750000 0.352676 0.323018 Fe\n0.750000 0.970205 0.647188 Fe\n0.750000 0.352812 0.029795 Fe\n0.750000 0.970456 0.323020 Fe\n0.750000 0.676982 0.647324 Fe\n0.250000 0.323020 0.970456 Fe\n0.250000 0.647324 0.676982 Fe\n0.250000 0.029795 0.352812 Fe\n0.250000 0.647188 0.970205 Fe\n0.250000 0.029544 0.676980 Fe\n0.250000 0.323018 0.352676 Fe\n0.488094 0.833913 0.667995 Fe\n0.488385 0.833996 0.166004 Fe\n0.488094 0.332005 0.166087 Fe\n0.511906 0.166087 0.332005 Fe\n0.511615 0.166004 0.833996 Fe\n0.511906 0.667995 0.833913 Fe\n0.988094 0.166087 0.332005 Fe\n0.988385 0.166004 0.833996 Fe\n0.988094 0.667995 0.833913 Fe\n0.011906 0.833913 0.667995 Fe\n0.011615 0.833996 0.166004 Fe\n0.011906 0.332005 0.166087 Fe\n",
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"elements": [
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],
"chemical_system": "Al-Fe-Y",
"density": 6.6497139321836745,
"density_atomic": 0.07311885056181122,
"volume": 519.701823921269,
"volume_molar": 8.236098781270046,
"formula_full": "Y4 Al6 Fe28",
"formula_reduced": "Y2Al3Fe14",
"formula_anonymous": "A2B3C14",
"energy": -290.11239943,
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"formation_energy": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:38.642000Z",
"spacegroup": 194
}
]
}