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{
"id": "mp-1187016",
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{
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{
"id": "mp-726398",
"created_at": "2022-09-04T14:40:20.552461Z",
"structure_string": "Ca6 Y2 Mn6 B8 O30\n1.0\n6.036106 0.000000 0.000000\n0.000000 10.643873 0.000000\n0.000000 5.272482 9.253562\nCa Y Mn B O\n6 2 6 8 30\ndirect\n0.500000 0.848792 0.263607 Ca\n0.000000 0.686925 0.137590 Ca\n0.500000 0.262860 0.890181 Ca\n0.000000 0.178277 0.686494 Ca\n0.000000 0.333318 0.332039 Ca\n0.000000 0.134918 0.175221 Ca\n0.500000 0.894367 0.848325 Y\n0.500000 0.664883 0.666986 Y\n0.250869 0.000216 0.497891 Mn\n0.252353 0.498569 0.501255 Mn\n0.747647 0.498569 0.501255 Mn\n0.252017 0.502860 0.999705 Mn\n0.747983 0.502860 0.999705 Mn\n0.749131 0.000216 0.497891 Mn\n0.000000 0.785508 0.769848 B\n0.257599 0.997805 0.997749 B\n0.742401 0.997805 0.997749 B\n0.000000 0.765742 0.453155 B\n0.000000 0.452594 0.782040 B\n0.500000 0.547682 0.220733 B\n0.500000 0.231282 0.550518 B\n0.500000 0.220726 0.231588 B\n0.205528 0.832927 0.699221 O\n0.794472 0.832927 0.699221 O\n0.500000 0.898682 0.476289 O\n0.000000 0.689206 0.915125 O\n0.000000 0.912628 0.399977 O\n0.500000 0.632885 0.899877 O\n0.204435 0.694239 0.479754 O\n0.795565 0.694239 0.479754 O\n0.204914 0.480908 0.826141 O\n0.795086 0.480908 0.826141 O\n0.275768 0.849504 0.055195 O\n0.724232 0.849504 0.055195 O\n0.500000 0.473596 0.626163 O\n0.500000 0.596478 0.319669 O\n0.000000 0.396416 0.690814 O\n0.000000 0.522967 0.384067 O\n0.701398 0.522397 0.173216 O\n0.298602 0.522397 0.173216 O\n0.700847 0.303478 0.522980 O\n0.299153 0.303478 0.522980 O\n0.274266 0.079191 0.848749 O\n0.725734 0.079191 0.848749 O\n0.000000 0.384256 0.091157 O\n0.500000 0.081395 0.604609 O\n0.500000 0.320104 0.084587 O\n0.000000 0.094427 0.521621 O\n0.700859 0.172392 0.304440 O\n0.299141 0.172392 0.304440 O\n0.266955 0.060059 0.082563 O\n0.733045 0.060059 0.082563 O\n",
"nsites": 52,
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"elements": [
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"density_atomic": 0.0874657174128025,
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"formula_full": "Ca6 Y2 Mn6 B8 O30",
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{
"id": "mp-1212985",
"created_at": "2022-09-04T14:40:20.554863Z",
"structure_string": "Er4 Sc4 O12\n1.0\n5.420689 0.000000 0.000000\n0.000000 5.720861 0.000000\n0.000000 0.000000 7.943644\nEr Sc O\n4 4 12\ndirect\n0.017896 0.436953 0.250000 Er\n0.982104 0.563047 0.750000 Er\n0.517896 0.063047 0.750000 Er\n0.482104 0.936953 0.250000 Er\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.500000 0.500000 0.500000 Sc\n0.314210 0.189000 0.068570 O\n0.685790 0.811000 0.931430 O\n0.814210 0.311000 0.931430 O\n0.685790 0.811000 0.568570 O\n0.185790 0.689000 0.068570 O\n0.314210 0.189000 0.431430 O\n0.185790 0.689000 0.431430 O\n0.814210 0.311000 0.568570 O\n0.632450 0.559968 0.250000 O\n0.367550 0.440032 0.750000 O\n0.132450 0.940032 0.750000 O\n0.867550 0.059968 0.250000 O\n",
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"elements": [
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"density": 7.016210424971044,
"density_atomic": 0.08118846600542685,
"volume": 246.3404099624588,
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"formula_full": "Er4 Sc4 O12",
"formula_reduced": "ErScO3",
"formula_anonymous": "ABC3",
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"band_gap": 4.4171,
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"updated_at": "2021-11-28T01:35:02.464000Z",
"spacegroup": 62
},
{
"id": "mp-637377",
"created_at": "2022-09-04T14:40:20.563874Z",
"structure_string": "Ti4 In10\n1.0\n10.931576 0.000000 0.000000\n0.000000 10.931576 0.000000\n0.000000 0.000000 3.138174\nTi In\n4 10\ndirect\n0.180389 0.319611 0.500000 Ti\n0.819611 0.680389 0.500000 Ti\n0.319611 0.819611 0.500000 Ti\n0.680389 0.180389 0.500000 Ti\n0.207397 0.063941 0.000000 In\n0.063941 0.792603 0.000000 In\n0.707397 0.436059 0.000000 In\n0.563941 0.707397 0.000000 In\n0.000000 0.500000 0.000000 In\n0.292603 0.563941 0.000000 In\n0.792603 0.936059 0.000000 In\n0.436059 0.292603 0.000000 In\n0.936059 0.207397 0.000000 In\n0.500000 0.000000 0.000000 In\n",
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"volume": 375.0097652493379,
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"formula_full": "Ti4 In10",
"formula_reduced": "Ti2In5",
"formula_anonymous": "A2B5",
"energy": -58.60025679,
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"spacegroup": 127
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{
"id": "mp-1112965",
"created_at": "2022-09-04T14:40:20.577542Z",
"structure_string": "Cs3 Sc1 F6\n1.0\n0.000000 4.887899 4.887899\n4.887899 0.000000 4.887899\n4.887899 4.887899 0.000000\nCs Sc F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Sc\n0.791049 0.208951 0.208951 F\n0.208951 0.208951 0.791049 F\n0.208951 0.791049 0.791049 F\n0.208951 0.791049 0.208951 F\n0.791049 0.208951 0.791049 F\n0.791049 0.791049 0.208951 F\n",
"nsites": 10,
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"volume": 233.55903156150885,
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"formula_full": "Cs3 Sc1 F6",
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"spacegroup": 225
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{
"id": "mp-30568",
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"structure_string": "Zn13 Co1\n1.0\n3.804145 5.414223 0.000000\n-3.804145 5.414223 0.000000\n0.000000 1.004260 4.957661\nZn Co\n13 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.386956 0.386956 0.929689 Zn\n0.613044 0.613044 0.070311 Zn\n0.778608 0.778608 0.372414 Zn\n0.221392 0.221392 0.627586 Zn\n0.216190 0.629024 0.317098 Zn\n0.370976 0.783810 0.682902 Zn\n0.783810 0.370976 0.682902 Zn\n0.629024 0.216190 0.317098 Zn\n0.003230 0.644645 0.801087 Zn\n0.355355 0.996770 0.198913 Zn\n0.996770 0.355355 0.198913 Zn\n0.644645 0.003230 0.801087 Zn\n0.000000 0.000000 0.500000 Co\n",
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"density": 7.393200362268357,
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{
"id": "mp-1028871",
"created_at": "2022-09-04T14:40:20.594463Z",
"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n1.654318 -2.865363 0.000000\n1.654318 2.865363 0.000000\n0.000000 0.000000 37.656072\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.333333 0.666667 0.708635 Te\n0.333333 0.666667 0.606460 Te\n0.666667 0.333333 0.281792 Mo\n0.333333 0.666667 0.093927 W\n0.333333 0.666667 0.469630 W\n0.666667 0.333333 0.657585 W\n0.666667 0.333333 0.049123 Se\n0.666667 0.333333 0.138740 Se\n0.333333 0.666667 0.322369 S\n0.666667 0.333333 0.428914 S\n0.666667 0.333333 0.510353 S\n0.333333 0.666667 0.241220 S\n",
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{
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"structure_string": "Dy2 Ga3 Fe14 C2\n1.0\n4.277930 4.858648 0.000000\n-4.277930 4.858648 0.000000\n0.000000 0.971110 6.418762\nDy Ga Fe C\n2 3 14 2\ndirect\n0.347904 0.347904 0.338295 Dy\n0.652096 0.652096 0.661705 Dy\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.092571 0.092571 0.095760 Fe\n0.907429 0.907429 0.904240 Fe\n0.653446 0.653446 0.151602 Fe\n0.653047 0.150972 0.655810 Fe\n0.150972 0.653047 0.655810 Fe\n0.346554 0.346554 0.848398 Fe\n0.346953 0.849028 0.344190 Fe\n0.849028 0.346953 0.344190 Fe\n0.707805 0.292195 0.000000 Fe\n0.286773 0.999543 0.713710 Fe\n0.000457 0.713227 0.286290 Fe\n0.713227 0.000457 0.286290 Fe\n0.999543 0.286773 0.713710 Fe\n0.292195 0.707805 0.000000 Fe\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
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{
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{
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}