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{
"id": "mp-542794",
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"volume": 389.8167346413113,
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"formula_full": "Fe14 S16",
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},
{
"id": "mp-493",
"created_at": "2022-09-04T14:46:29.415223Z",
"structure_string": "Co4 B2\n1.0\n-2.473460 2.473460 2.133577\n2.473460 -2.473460 2.133577\n2.473460 2.473460 -2.133577\nCo B\n4 2\ndirect\n0.667968 0.167968 0.835935 Co\n0.332032 0.832032 0.164065 Co\n0.832032 0.667968 0.500000 Co\n0.167968 0.332032 0.500000 Co\n0.750000 0.750000 0.000000 B\n0.250000 0.250000 0.000000 B\n",
"nsites": 6,
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"density": 8.184708965211051,
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"volume": 52.21293365258086,
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"formula_full": "Co4 B2",
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"updated_at": "2021-11-28T01:37:38.366000Z",
"spacegroup": 140
},
{
"id": "mp-1195664",
"created_at": "2022-09-04T14:46:32.990686Z",
"structure_string": "Sr8 P28 Br4\n1.0\n9.917568 0.000000 0.000000\n0.000000 9.917568 0.000000\n0.000000 0.000000 9.917568\nSr P Br\n8 28 4\ndirect\n0.647645 0.147645 0.352355 Sr\n0.147645 0.352355 0.647645 Sr\n0.352355 0.647645 0.147645 Sr\n0.852355 0.852355 0.852355 Sr\n0.912931 0.412931 0.087069 Sr\n0.412931 0.087069 0.912931 Sr\n0.087069 0.912931 0.412931 Sr\n0.587069 0.587069 0.587069 Sr\n0.463413 0.963413 0.536587 P\n0.963413 0.536587 0.463413 P\n0.536587 0.463413 0.963413 P\n0.036587 0.036587 0.036587 P\n0.218621 0.943298 0.119460 P\n0.880540 0.718621 0.556702 P\n0.443298 0.380540 0.781379 P\n0.718621 0.556702 0.880540 P\n0.380540 0.781379 0.443298 P\n0.943298 0.119460 0.218621 P\n0.781379 0.443298 0.380540 P\n0.119460 0.218621 0.943298 P\n0.556702 0.880540 0.718621 P\n0.281379 0.056702 0.619460 P\n0.619460 0.281379 0.056702 P\n0.056702 0.619460 0.281379 P\n0.200896 0.887180 0.731509 P\n0.268491 0.700896 0.612820 P\n0.387180 0.768491 0.799104 P\n0.700896 0.612820 0.268491 P\n0.768491 0.799104 0.387180 P\n0.887180 0.731509 0.200896 P\n0.799104 0.387180 0.768491 P\n0.731509 0.200896 0.887180 P\n0.612820 0.268491 0.700896 P\n0.299104 0.112820 0.231509 P\n0.231509 0.299104 0.112820 P\n0.112820 0.231509 0.299104 P\n0.096877 0.596877 0.903123 Br\n0.596877 0.903123 0.096877 Br\n0.903123 0.096877 0.596877 Br\n0.403123 0.403123 0.403123 Br\n",
"nsites": 40,
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"elements": [
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"chemical_system": "Br-P-Sr",
"density": 3.2136533452219957,
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"volume": 975.4736909104257,
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"formula_full": "Sr8 P28 Br4",
"formula_reduced": "Sr2P7Br",
"formula_anonymous": "AB2C7",
"energy": -202.82520801,
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"updated_at": "2021-11-28T01:37:34.055000Z",
"spacegroup": 198
},
{
"id": "mp-10172",
"created_at": "2022-09-04T14:46:32.530236Z",
"structure_string": "Na2\n1.0\n1.879709 -3.255751 0.000000\n1.879709 3.255751 0.000000\n0.000000 0.000000 6.064977\nNa\n2\ndirect\n0.333333 0.666667 0.250000 Na\n0.666667 0.333333 0.750000 Na\n",
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"elements": [
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"density": 1.0285200176169875,
"density_atomic": 0.026941950775017327,
"volume": 74.23367434308267,
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"formula_full": "Na2",
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"formula_anonymous": "A",
"energy": -2.62444601,
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"updated_at": "2021-11-28T01:37:30.131000Z",
"spacegroup": 194
},
{
"id": "mp-1019093",
"created_at": "2022-09-04T14:46:33.336829Z",
"structure_string": "Pa2 P4\n1.0\n3.863864 0.000000 0.000000\n0.000000 3.863864 0.000000\n0.000000 0.000000 7.857838\nPa P\n2 4\ndirect\n0.000000 0.500000 0.720603 Pa\n0.500000 0.000000 0.279397 Pa\n0.000000 0.500000 0.359685 P\n0.500000 0.000000 0.640315 P\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 P\n",
"nsites": 6,
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"elements": [
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"P"
],
"chemical_system": "P-Pa",
"density": 8.294216725054232,
"density_atomic": 0.05114515697566687,
"volume": 117.31316032238587,
"volume_molar": 11.774606074364243,
"formula_full": "Pa2 P4",
"formula_reduced": "PaP2",
"formula_anonymous": "AB2",
"energy": -46.88065384,
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"updated_at": "2021-11-28T01:37:41.679000Z",
"spacegroup": 129
},
{
"id": "mp-561705",
"created_at": "2022-09-04T14:46:23.011782Z",
"structure_string": "Zn8 Co8 Te8 Br16 O24\n1.0\n7.806239 0.000000 0.000000\n0.000000 10.795403 0.000000\n0.000000 0.000000 16.439753\nZn Co Te Br O\n8 8 8 16 24\ndirect\n0.343566 0.996991 0.602268 Zn\n0.656434 0.496991 0.102268 Zn\n0.156434 0.003009 0.102268 Zn\n0.843566 0.503009 0.602268 Zn\n0.843566 0.996991 0.897732 Zn\n0.343566 0.503009 0.897732 Zn\n0.156434 0.496991 0.397732 Zn\n0.656434 0.003009 0.397732 Zn\n0.607523 0.771162 0.965024 Co\n0.392477 0.271162 0.465024 Co\n0.892477 0.271162 0.034976 Co\n0.607523 0.728838 0.534976 Co\n0.107523 0.728838 0.965024 Co\n0.892477 0.228838 0.465024 Co\n0.107523 0.771162 0.534976 Co\n0.392477 0.228838 0.034976 Co\n0.786898 0.971006 0.595953 Te\n0.286898 0.528994 0.595953 Te\n0.286898 0.971006 0.904047 Te\n0.213102 0.028994 0.404047 Te\n0.786898 0.528994 0.904047 Te\n0.713102 0.471006 0.404047 Te\n0.213102 0.471006 0.095953 Te\n0.713102 0.028994 0.095953 Te\n0.657094 0.908254 0.798150 Br\n0.157094 0.908254 0.701850 Br\n0.439369 0.291880 0.882470 Br\n0.439369 0.208120 0.617530 Br\n0.157094 0.591746 0.798150 Br\n0.342906 0.408254 0.298150 Br\n0.060631 0.791880 0.117530 Br\n0.560631 0.708120 0.117530 Br\n0.842906 0.091746 0.298150 Br\n0.560631 0.791880 0.382470 Br\n0.939369 0.208120 0.882470 Br\n0.342906 0.091746 0.201850 Br\n0.060631 0.708120 0.382470 Br\n0.657094 0.591746 0.701850 Br\n0.842906 0.408254 0.201850 Br\n0.939369 0.291880 0.617530 Br\n0.196770 0.944035 0.507128 O\n0.561017 0.591948 0.919106 O\n0.857423 0.687429 0.943059 O\n0.303230 0.444035 0.492872 O\n0.142577 0.187429 0.443059 O\n0.061017 0.591948 0.580894 O\n0.438983 0.091948 0.419106 O\n0.642577 0.312571 0.443059 O\n0.696770 0.555965 0.507128 O\n0.196770 0.555965 0.992872 O\n0.061017 0.908052 0.919106 O\n0.938983 0.408052 0.419106 O\n0.303230 0.055965 0.007128 O\n0.938983 0.091948 0.080894 O\n0.561017 0.908052 0.580894 O\n0.642577 0.187429 0.056941 O\n0.696770 0.944035 0.992872 O\n0.803230 0.444035 0.007128 O\n0.357423 0.812571 0.943059 O\n0.857423 0.812571 0.556941 O\n0.357423 0.687429 0.556941 O\n0.803230 0.055965 0.492872 O\n0.142577 0.312571 0.056941 O\n0.438983 0.408052 0.080894 O\n",
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"formula_full": "Zn8 Co8 Te8 Br16 O24",
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"spacegroup": 56
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{
"id": "mp-622210",
"created_at": "2022-09-04T14:46:23.017467Z",
"structure_string": "Ba2 La1 Cu3 O7\n1.0\n3.912033 0.000000 0.000000\n0.000000 3.978575 0.000000\n0.000000 0.000000 11.900925\nBa La Cu O\n2 1 3 7\ndirect\n0.000000 0.000000 0.179016 Ba\n0.000000 0.000000 0.820984 Ba\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.344307 Cu\n0.500000 0.500000 0.655693 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.842396 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.366317 O\n0.000000 0.500000 0.630939 O\n0.500000 0.500000 0.157604 O\n0.500000 0.000000 0.633683 O\n0.000000 0.500000 0.369061 O\n",
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"formula_full": "Ba2 La1 Cu3 O7",
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{
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"structure_string": "Ba8 Ag6 Ge40\n1.0\n11.019994 0.000000 0.000000\n0.000000 11.019994 0.000000\n0.000000 0.000000 11.019994\nBa Ag Ge\n8 6 40\ndirect\n0.750000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.250000 0.500000 0.000000 Ba\n0.500000 0.000000 0.250000 Ba\n0.000000 0.750000 0.500000 Ba\n0.500000 0.000000 0.750000 Ba\n0.000000 0.250000 0.500000 Ba\n0.000000 0.500000 0.250000 Ag\n0.250000 0.000000 0.500000 Ag\n0.500000 0.750000 0.000000 Ag\n0.500000 0.250000 0.000000 Ag\n0.000000 0.500000 0.750000 Ag\n0.750000 0.000000 0.500000 Ag\n0.307263 0.115229 0.000000 Ge\n0.384771 0.807263 0.500000 Ge\n0.817095 0.182905 0.182905 Ge\n0.182905 0.817095 0.182905 Ge\n0.000000 0.692737 0.115229 Ge\n0.615229 0.807263 0.500000 Ge\n0.884771 0.000000 0.307263 Ge\n0.817095 0.817095 0.182905 Ge\n0.000000 0.307263 0.115229 Ge\n0.817095 0.182905 0.817095 Ge\n0.682905 0.317095 0.682905 Ge\n0.192737 0.500000 0.615229 Ge\n0.000000 0.307263 0.884771 Ge\n0.115229 0.000000 0.307263 Ge\n0.317095 0.682905 0.317095 Ge\n0.884771 0.000000 0.692737 Ge\n0.807263 0.500000 0.384771 Ge\n0.682905 0.682905 0.317095 Ge\n0.000000 0.692737 0.884771 Ge\n0.615229 0.192737 0.500000 Ge\n0.182905 0.182905 0.182905 Ge\n0.817095 0.817095 0.817095 Ge\n0.500000 0.384771 0.192737 Ge\n0.692737 0.884771 0.000000 Ge\n0.807263 0.500000 0.615229 Ge\n0.115229 0.000000 0.692737 Ge\n0.307263 0.884771 0.000000 Ge\n0.500000 0.615229 0.807263 Ge\n0.192737 0.500000 0.384771 Ge\n0.682905 0.682905 0.682905 Ge\n0.182905 0.182905 0.817095 Ge\n0.182905 0.817095 0.817095 Ge\n0.317095 0.317095 0.317095 Ge\n0.317095 0.317095 0.682905 Ge\n0.384771 0.192737 0.500000 Ge\n0.682905 0.317095 0.317095 Ge\n0.500000 0.384771 0.807263 Ge\n0.500000 0.615229 0.192737 Ge\n0.317095 0.682905 0.682905 Ge\n0.692737 0.115229 0.000000 Ge\n",
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{
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{
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}