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{
"id": "jvasp-15617",
"created_at": "2022-09-04T14:36:55.574561Z",
"updated_at": "2022-09-04T14:36:55.574584Z",
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{
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"structure_string": "W2 O4 F4\n1.0\n3.881501 0.011395 0.000000\n0.003784 3.881515 0.000000\n0.000000 0.000000 8.508674\nW O F\n2 4 4\ndirect\n0.307559 0.307560 0.250000 W\n0.692440 0.692443 0.750000 W\n0.731226 0.233087 0.750000 O\n0.766914 0.268775 0.250000 O\n0.233085 0.731228 0.750000 O\n0.268773 0.766916 0.250000 O\n0.246640 0.246641 0.032032 F\n0.246640 0.246641 0.467968 F\n0.753358 0.753361 0.532031 F\n0.753358 0.753361 0.967968 F\n",
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"formula_full": "W2 O4 F4",
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{
"id": "jvasp-56747",
"created_at": "2022-09-04T14:36:55.681253Z",
"updated_at": "2022-09-04T14:36:55.681261Z",
"structure_string": "Ba1 Mn2 Sb2\n1.0\n4.317847 -0.000000 -1.263777\n-0.369891 4.301975 -1.263777\n-0.218771 -0.238388 7.260653\nBa Mn Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.749999 0.499999 Mn\n0.750001 0.249999 0.499999 Mn\n0.636219 0.636218 0.272436 Sb\n0.363781 0.363780 0.727562 Sb\n",
"nsites": 5,
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"elements": [
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"density": 6.160760987969338,
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"volume": 132.2669169310295,
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"formula_full": "Ba1 Mn2 Sb2",
"formula_reduced": "Ba(MnSb)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-15631",
"created_at": "2022-09-04T14:36:55.749041Z",
"updated_at": "2022-09-04T14:36:55.749050Z",
"structure_string": "Ce1 Si2 Pt2\n1.0\n3.942972 0.000000 -1.562580\n-0.619242 3.894043 -1.562580\n0.023194 0.027174 5.814614\nCe Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.619012 0.619012 0.238024 Si\n0.380987 0.380986 0.761975 Si\n0.250000 0.749999 0.499999 Pt\n0.749999 0.249999 0.499999 Pt\n",
"nsites": 5,
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"density": 10.867074365903948,
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"volume": 89.61302789629869,
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"formula_full": "Ce1 Si2 Pt2",
"formula_reduced": "Ce(SiPt)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-106702",
"created_at": "2022-09-04T14:36:55.684067Z",
"updated_at": "2022-09-04T14:36:55.684102Z",
"structure_string": "V2 Cr2 Fe1\n1.0\n10.273286 0.007193 1.650160\n10.001587 2.347253 0.840783\n-0.000043 0.000373 2.490943\nV Cr Fe\n2 2 1\ndirect\n0.796881 0.796876 0.203120 V\n0.404474 0.404470 0.595526 V\n0.599388 0.599383 0.400613 Cr\n0.195268 0.195265 0.804732 Cr\n0.004001 0.003998 0.995999 Fe\n",
"nsites": 5,
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"elements": [
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"density": 7.256519908159649,
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"volume": 59.89050152397153,
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"formula_full": "V2 Cr2 Fe1",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 4.618525739999999,
"spacegroup": 42
},
{
"id": "jvasp-15377",
"created_at": "2022-09-04T14:36:55.701258Z",
"updated_at": "2022-09-04T14:36:55.701285Z",
"structure_string": "Th1 Si2 Rh2\n1.0\n3.870727 -0.000000 -1.462742\n-0.552768 3.831054 -1.462742\n0.004473 0.005166 5.864593\nTh Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.621837 0.621836 0.243675 Si\n0.378163 0.378164 0.756325 Si\n0.249999 0.750000 0.500000 Rh\n0.750000 0.250000 0.500000 Rh\n",
"nsites": 5,
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"elements": [
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"formula_full": "Th1 Si2 Rh2",
"formula_reduced": "Th(SiRh)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-2556",
"created_at": "2022-09-04T14:36:47.636451Z",
"updated_at": "2022-09-04T14:36:47.636470Z",
"structure_string": "Ca1 Cd2 Sb2\n1.0\n2.349967 -4.070262 0.000000\n2.349967 4.070262 0.000000\n0.000000 0.000000 7.595488\nCa Cd Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666668 0.333334 0.369562 Cd\n0.333334 0.666668 0.630439 Cd\n0.666668 0.333334 0.766857 Sb\n0.333334 0.666668 0.233144 Sb\n",
"nsites": 5,
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"volume": 145.30140260459544,
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"formula_full": "Ca1 Cd2 Sb2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-16132",
"created_at": "2022-09-04T14:36:47.628636Z",
"updated_at": "2022-09-04T14:36:47.628666Z",
"structure_string": "Ba1 Cu2 As2\n1.0\n3.971506 -0.000000 -1.604073\n-0.647877 3.918306 -1.604073\n0.305957 0.360701 6.476061\nBa Cu As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750001 0.250000 0.500001 Cu\n0.250000 0.750001 0.500001 Cu\n0.638205 0.638206 0.276411 As\n0.361796 0.361795 0.723590 As\n",
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"elements": [
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"density": 6.528195551702931,
"density_atomic": 0.047450277305951256,
"volume": 105.37346215620315,
"volume_molar": 12.691476429463767,
"formula_full": "Ba1 Cu2 As2",
"formula_reduced": "Ba(CuAs)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.646706074,
"spacegroup": 139
},
{
"id": "jvasp-15244",
"created_at": "2022-09-04T14:36:47.550816Z",
"updated_at": "2022-09-04T14:36:47.550840Z",
"structure_string": "Th1 Co2 Ge2\n1.0\n3.834534 -0.000000 -1.465648\n-0.560204 3.793392 -1.465648\n0.009797 0.011351 5.774552\nTh Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.750000 0.250000 0.499999 Co\n0.250001 0.749999 0.500000 Co\n0.633251 0.633251 0.266503 Ge\n0.366749 0.366748 0.733496 Ge\n",
"nsites": 5,
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"elements": [
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"Co",
"Ge"
],
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"density": 9.774585006238595,
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"volume": 84.12358415963656,
"volume_molar": 10.132081300900753,
"formula_full": "Th1 Co2 Ge2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-15170",
"created_at": "2022-09-04T14:36:47.481907Z",
"updated_at": "2022-09-04T14:36:47.481931Z",
"structure_string": "Er1 Co2 Si2\n1.0\n3.634005 -0.000000 -1.345136\n-0.497905 3.599734 -1.345136\n-0.006589 -0.007563 5.563560\nEr Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.249999 0.750000 0.499999 Co\n0.750001 0.250000 0.499999 Co\n0.627710 0.627710 0.255421 Si\n0.372290 0.372290 0.744578 Si\n",
"nsites": 5,
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],
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"density": 7.794953495349082,
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"formula_full": "Er1 Co2 Si2",
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},
{
"id": "jvasp-15324",
"created_at": "2022-09-04T14:36:57.865332Z",
"updated_at": "2022-09-04T14:36:57.865364Z",
"structure_string": "Th1 Ge2 Pd2\n1.0\n4.046439 -0.000000 -1.582976\n-0.619264 3.998772 -1.582976\n-0.001590 -0.001855 5.959221\nTh Ge Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.621356 0.621355 0.242709 Ge\n0.378645 0.378644 0.757289 Ge\n0.750000 0.249999 0.499999 Pd\n0.250001 0.749999 0.499999 Pd\n",
"nsites": 5,
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],
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"density": 10.16565481602382,
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"volume": 96.40112042306932,
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"formula_full": "Th1 Ge2 Pd2",
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},
{
"id": "jvasp-15380",
"created_at": "2022-09-04T14:36:57.867148Z",
"updated_at": "2022-09-04T14:36:57.867168Z",
"structure_string": "Ce1 Si2 Ir2\n1.0\n3.854110 0.000000 -1.438053\n-0.536569 3.816577 -1.438053\n-0.018237 -0.020981 5.834828\nCe Si Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.621449 0.621450 0.242900 Si\n0.378550 0.378551 0.757102 Si\n0.750000 0.250000 0.500001 Ir\n0.250000 0.750001 0.500001 Ir\n",
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],
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"formula_full": "Ce1 Si2 Ir2",
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