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{
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{
"id": "jvasp-99719",
"created_at": "2022-09-04T14:36:20.600412Z",
"updated_at": "2022-09-04T14:36:20.600443Z",
"structure_string": "Rb2 Ag1 Mo1 Br6\n1.0\n6.607678 0.000000 3.814945\n2.202559 6.229779 3.814945\n-0.000000 -0.000000 7.629890\nRb Ag Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n0.758806 0.241195 0.241195 Br\n0.241195 0.241195 0.758806 Br\n0.241195 0.758806 0.758806 Br\n0.241195 0.758806 0.241195 Br\n0.758806 0.241195 0.758806 Br\n0.758806 0.758806 0.241195 Br\n",
"nsites": 10,
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{
"id": "jvasp-78805",
"created_at": "2022-09-04T14:37:09.944758Z",
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"structure_string": "Ca2 Mg2\n1.0\n3.673786 0.000000 -0.000000\n-1.836893 3.181592 0.000000\n0.000000 0.000000 11.050203\nCa Mg\n2 2\ndirect\n0.666668 0.333333 0.645100 Ca\n0.333334 0.666667 0.354900 Ca\n0.333334 0.666667 0.891255 Mg\n0.666668 0.333333 0.108745 Mg\n",
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"elements": [
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{
"id": "jvasp-101397",
"created_at": "2022-09-04T14:36:32.780190Z",
"updated_at": "2022-09-04T14:36:32.780214Z",
"structure_string": "Ga3 Pt1\n1.0\n4.072661 0.000000 0.000000\n0.000000 4.072661 0.000000\n-0.000000 -0.000000 4.072661\nGa Pt\n3 1\ndirect\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 4,
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"elements": [
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"volume": 67.55146707358774,
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"formula_full": "Ga3 Pt1",
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{
"id": "jvasp-19700",
"created_at": "2022-09-04T14:37:57.825005Z",
"updated_at": "2022-09-04T14:37:57.825031Z",
"structure_string": "Tb2 Ge2\n1.0\n4.284709 0.000000 0.000000\n-2.142355 5.378456 0.000000\n0.000000 0.000000 3.987104\nTb Ge\n2 2\ndirect\n0.137599 0.275196 0.749999 Tb\n0.862403 0.724804 0.250000 Tb\n0.586955 0.173910 0.250000 Ge\n0.413046 0.826091 0.749999 Ge\n",
"nsites": 4,
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"elements": [
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"Ge"
],
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"density": 8.36982065238055,
"density_atomic": 0.04353348903193792,
"volume": 91.8832854647933,
"volume_molar": 13.833351964006184,
"formula_full": "Tb2 Ge2",
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"spacegroup": 63
},
{
"id": "jvasp-113221",
"created_at": "2022-09-04T14:38:47.389357Z",
"updated_at": "2022-09-04T14:38:47.389381Z",
"structure_string": "Li4 Fe4 F12\n1.0\n6.291371 -0.194317 0.507391\n0.981359 6.217398 0.507391\n0.197574 0.163626 5.702810\nLi Fe F\n4 4 12\ndirect\n0.651879 0.651880 0.856688 Li\n0.679207 0.320793 0.500000 Li\n0.320793 0.679207 0.500000 Li\n0.348120 0.348121 0.143312 Li\n0.765395 0.765395 0.247878 Fe\n0.844623 0.155376 -0.000000 Fe\n0.155377 0.844623 -0.000000 Fe\n0.234604 0.234605 0.752122 Fe\n0.713127 0.066057 0.335688 F\n0.066057 0.713128 0.335688 F\n0.224424 0.536700 0.879633 F\n0.536699 0.224425 0.879633 F\n0.775575 0.463300 0.120367 F\n0.627748 0.627749 0.553912 F\n0.286872 0.933944 0.664312 F\n0.933943 0.286873 0.664312 F\n0.372251 0.372252 0.446088 F\n0.851271 0.851272 0.871842 F\n0.463301 0.775575 0.120367 F\n0.148728 0.148728 0.128158 F\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "F-Fe-Li",
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"volume": 223.07476263887153,
"volume_molar": 6.716938103074368,
"formula_full": "Li4 Fe4 F12",
"formula_reduced": "LiFeF3",
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"spacegroup": 12
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{
"id": "jvasp-15606",
"created_at": "2022-09-04T14:35:45.962472Z",
"updated_at": "2022-09-04T14:35:45.962498Z",
"structure_string": "Y3 Mg3 Ga3\n1.0\n3.634379 -6.294929 -0.000000\n3.634379 6.294929 0.000000\n0.000000 0.000000 4.399283\nY Mg Ga\n3 3 3\ndirect\n0.423808 0.000000 0.500000 Y\n0.576193 0.576193 0.500000 Y\n0.000000 0.423808 0.500000 Y\n0.755683 0.000000 0.000000 Mg\n0.244317 0.244317 0.000000 Mg\n0.000000 0.755683 0.000000 Mg\n0.333333 0.666667 0.000000 Ga\n0.666667 0.333333 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n",
"nsites": 9,
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"elements": [
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"Mg",
"Ga"
],
"chemical_system": "Ga-Mg-Y",
"density": 4.5272187555358645,
"density_atomic": 0.04471050372564297,
"volume": 201.2949810457671,
"volume_molar": 13.469185668212683,
"formula_full": "Y3 Mg3 Ga3",
"formula_reduced": "YMgGa",
"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "jvasp-108843",
"created_at": "2022-09-04T14:38:27.830672Z",
"updated_at": "2022-09-04T14:38:27.830701Z",
"structure_string": "K3 Mo1 Cl6\n1.0\n6.504731 -0.000000 3.755508\n2.168244 6.132719 3.755508\n-0.000000 -0.000000 7.511016\nK Mo Cl\n3 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 K\n0.000000 0.000000 0.000000 Mo\n0.770506 0.229493 0.229494 Cl\n0.229493 0.229493 0.770507 Cl\n0.229493 0.770507 0.770508 Cl\n0.229493 0.770507 0.229494 Cl\n0.770506 0.229493 0.770507 Cl\n0.770506 0.770507 0.229494 Cl\n",
"nsites": 10,
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"elements": [
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"Mo",
"Cl"
],
"chemical_system": "Cl-K-Mo",
"density": 2.3606390263054546,
"density_atomic": 0.03337481797840459,
"volume": 299.62710228024525,
"volume_molar": 18.04396585442554,
"formula_full": "K3 Mo1 Cl6",
"formula_reduced": "K3MoCl6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.2979604305,
"spacegroup": 225
},
{
"id": "jvasp-110824",
"created_at": "2022-09-04T14:38:45.488053Z",
"updated_at": "2022-09-04T14:38:45.488081Z",
"structure_string": "Mg2 Hg4\n1.0\n6.458245 -0.154046 2.324295\n5.537459 3.327041 2.324295\n0.094273 0.024936 6.219827\nMg Hg\n2 4\ndirect\n0.148285 0.148286 0.421391 Mg\n0.851714 0.851714 0.578609 Mg\n0.184310 0.184312 0.860661 Hg\n0.815689 0.815688 0.139338 Hg\n0.513159 0.513159 0.234806 Hg\n0.486840 0.486841 0.765193 Hg\n",
"nsites": 6,
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"elements": [
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"Hg"
],
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"density": 10.229697843366603,
"density_atomic": 0.04343608848700522,
"volume": 138.133985103079,
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"formula_full": "Mg2 Hg4",
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"spacegroup": 12
},
{
"id": "jvasp-109291",
"created_at": "2022-09-04T14:38:48.029445Z",
"updated_at": "2022-09-04T14:38:48.029467Z",
"structure_string": "Mg2 Hg4\n1.0\n4.266825 -0.182371 3.103375\n1.282019 4.073755 3.103375\n0.071212 0.049941 7.860563\nMg Hg\n2 4\ndirect\n0.885757 0.114241 0.750001 Mg\n0.114242 0.885757 0.250001 Mg\n0.218038 0.424056 0.769761 Hg\n0.781961 0.575943 0.230241 Hg\n0.424056 0.218038 0.269761 Hg\n0.575943 0.781961 0.730241 Hg\n",
"nsites": 6,
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"spacegroup": 15
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{
"id": "jvasp-53547",
"created_at": "2022-09-04T14:38:14.436212Z",
"updated_at": "2022-09-04T14:38:14.436245Z",
"structure_string": "Na3 Nd5 Cl18\n1.0\n3.774314 -6.537300 -0.000000\n3.774310 6.537302 -0.000000\n0.000000 -0.000000 12.685118\nNa Nd Cl\n3 5 18\ndirect\n0.666667 0.333333 0.500000 Na\n0.000000 0.000000 0.273271 Na\n0.000000 0.000000 0.726729 Na\n0.666667 0.333333 0.831277 Nd\n0.666667 0.333333 0.168724 Nd\n0.333333 0.666667 0.000000 Nd\n0.333333 0.666667 0.340526 Nd\n0.333333 0.666667 0.659474 Nd\n0.614093 0.700892 0.835740 Cl\n0.290829 0.905631 0.500000 Cl\n0.299107 0.913201 0.164260 Cl\n0.299107 0.913201 0.835740 Cl\n0.919062 0.612308 0.673173 Cl\n0.919062 0.612308 0.326827 Cl\n0.914727 0.609641 0.000000 Cl\n0.094368 0.385198 0.500000 Cl\n0.693246 0.080937 0.326827 Cl\n0.086799 0.385906 0.835740 Cl\n0.693246 0.080937 0.673173 Cl\n0.614093 0.700892 0.164260 Cl\n0.694915 0.085273 0.000000 Cl\n0.387691 0.306753 0.673173 Cl\n0.387691 0.306753 0.326827 Cl\n0.390359 0.305084 0.000000 Cl\n0.086799 0.385906 0.164260 Cl\n0.614802 0.709171 0.500000 Cl\n",
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"formula_full": "Na3 Nd5 Cl18",
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{
"id": "jvasp-67428",
"created_at": "2022-09-04T14:35:57.534279Z",
"updated_at": "2022-09-04T14:35:57.534312Z",
"structure_string": "Ca1 Be1 In1\n1.0\n-1.678265 1.678265 5.737340\n1.678265 -1.678265 5.737340\n1.678265 1.678265 -5.737340\nCa Be In\n1 1 1\ndirect\n0.345550 0.345550 0.000000 Ca\n0.016967 0.016967 0.000000 Be\n0.637482 0.637482 0.000000 In\n",
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{
"id": "jvasp-20504",
"created_at": "2022-09-04T14:38:28.838612Z",
"updated_at": "2022-09-04T14:38:28.838641Z",
"structure_string": "Zn1 Ag1\n1.0\n3.178743 -0.000000 0.000000\n0.000000 3.178743 0.000000\n-0.000000 -0.000000 3.178743\nZn Ag\n1 1\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Ag\n",
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}