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{
"id": "jvasp-17367",
"created_at": "2022-09-04T14:38:30.726402Z",
"updated_at": "2022-09-04T14:38:30.726423Z",
"structure_string": "Hf1 Cu2 P2\n1.0\n1.907574 -3.304016 0.000000\n1.907574 3.304016 -0.000000\n0.000000 0.000000 6.180123\nHf Cu P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.333332 0.666666 0.636084 Cu\n0.666666 0.333332 0.363915 Cu\n0.666666 0.333332 0.755920 P\n0.333332 0.666666 0.244080 P\n",
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{
"id": "jvasp-59151",
"created_at": "2022-09-04T14:38:34.014706Z",
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"structure_string": "Cd8 P4 Cl8\n1.0\n0.000000 7.805580 -0.016001\n9.042126 0.000000 0.000000\n0.000000 -3.987420 -6.972719\nCd P Cl\n8 4 8\ndirect\n0.432873 0.423802 0.727337 Cd\n0.567127 0.923802 0.772663 Cd\n0.567127 0.576199 0.272662 Cd\n0.432873 0.076198 0.227337 Cd\n0.973212 0.296971 0.795238 Cd\n0.026788 0.796972 0.704762 Cd\n0.026788 0.703029 0.204762 Cd\n0.973212 0.203029 0.295238 Cd\n0.068213 0.391725 0.557590 P\n0.931787 0.608275 0.442410 P\n0.068213 0.108275 0.057590 P\n0.931787 0.891726 0.942410 P\n0.240380 0.033162 0.694285 Cl\n0.240380 0.466839 0.194285 Cl\n0.759620 0.533162 0.805715 Cl\n0.759620 0.966839 0.305715 Cl\n0.580642 0.199071 0.575032 Cl\n0.419358 0.699071 0.924968 Cl\n0.419358 0.800929 0.424968 Cl\n0.580642 0.300929 0.075032 Cl\n",
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{
"id": "jvasp-16849",
"created_at": "2022-09-04T14:38:30.743157Z",
"updated_at": "2022-09-04T14:38:30.743172Z",
"structure_string": "Sr1 Cd2 Ga2\n1.0\n4.284813 0.000000 -1.575398\n-0.579228 4.245482 -1.575398\n-0.018900 -0.021652 6.563272\nSr Cd Ga\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.749999 0.250000 0.499999 Cd\n0.249999 0.750000 0.499999 Cd\n0.609122 0.609123 0.218245 Ga\n0.390877 0.390877 0.781754 Ga\n",
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"density": 6.300358536524066,
"density_atomic": 0.04198124973281803,
"volume": 119.10078980072255,
"volume_molar": 14.34483441614247,
"formula_full": "Sr1 Cd2 Ga2",
"formula_reduced": "Sr(CdGa)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.0,
"spacegroup": 139
},
{
"id": "jvasp-39644",
"created_at": "2022-09-04T14:38:06.263430Z",
"updated_at": "2022-09-04T14:38:06.263462Z",
"structure_string": "Sr4 Ga8 As8\n1.0\n0.000000 9.655814 -0.005161\n4.096967 0.000000 0.000000\n0.000000 -1.225777 -12.566352\nSr Ga As\n4 8 8\ndirect\n0.500000 0.000000 -0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n0.201350 0.500000 0.775876 Sr\n0.798649 0.500000 0.224124 Sr\n0.600379 0.000000 0.446399 Ga\n0.107858 0.000000 0.062587 Ga\n0.392874 0.500000 0.218849 Ga\n0.892141 0.000000 0.937413 Ga\n0.194447 0.500000 0.323650 Ga\n0.399620 0.000000 0.553601 Ga\n0.805552 0.500000 0.676350 Ga\n0.607125 0.500000 0.781151 Ga\n0.260631 0.500000 0.031431 As\n0.951361 0.000000 0.742365 As\n0.448766 0.000000 0.754854 As\n0.048639 0.000000 0.257635 As\n0.551233 0.000000 0.245146 As\n0.757926 0.500000 0.475218 As\n0.739368 0.500000 0.968569 As\n0.242073 0.500000 0.524781 As\n",
"nsites": 20,
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"elements": [
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"density": 5.035731975291529,
"density_atomic": 0.04022969828717156,
"volume": 497.14516517708006,
"volume_molar": 14.969390814249133,
"formula_full": "Sr4 Ga8 As8",
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"spacegroup": 10
},
{
"id": "jvasp-108962",
"created_at": "2022-09-04T14:38:06.184423Z",
"updated_at": "2022-09-04T14:38:06.184451Z",
"structure_string": "Co1 H2 O2\n1.0\n3.402697 -0.000000 0.000000\n-1.701349 2.946822 0.000000\n-0.000000 -0.000000 4.196252\nCo H O\n1 2 2\ndirect\n0.666667 0.333333 0.972389 Co\n0.333333 0.666666 0.024253 H\n0.000000 0.000000 0.440378 H\n0.333333 0.666666 0.786141 O\n0.000000 0.000000 0.207039 O\n",
"nsites": 5,
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"elements": [
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"formula_full": "Co1 H2 O2",
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"spacegroup": 156
},
{
"id": "jvasp-18280",
"created_at": "2022-09-04T14:38:11.483163Z",
"updated_at": "2022-09-04T14:38:11.483189Z",
"structure_string": "Ce2 Ni2 Sn1\n1.0\n4.015962 0.000000 1.706988\n1.329063 4.674210 2.450757\n0.058948 -0.188923 5.438906\nCe Ni Sn\n2 2 1\ndirect\n0.798442 0.701558 0.701558 Ce\n0.201557 0.298443 0.298443 Ce\n0.500000 0.289886 0.710115 Ni\n0.499999 0.710114 0.289887 Ni\n0.000000 0.000000 0.000000 Sn\n",
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{
"id": "jvasp-18226",
"created_at": "2022-09-04T14:38:10.126135Z",
"updated_at": "2022-09-04T14:38:10.126164Z",
"structure_string": "Tb1 Mn2 Ge2\n1.0\n3.719580 -0.000000 -1.285684\n-0.444400 3.692938 -1.285684\n0.023707 0.026730 6.091938\nTb Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.750000 0.500001 Mn\n0.750000 0.250000 0.500001 Mn\n0.620083 0.620083 0.240168 Ge\n0.379918 0.379917 0.759835 Ge\n",
"nsites": 5,
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"density": 8.191975151235686,
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"volume": 83.9356071252567,
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"formula_full": "Tb1 Mn2 Ge2",
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"formula_anonymous": "AB2C2",
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},
{
"id": "jvasp-12216",
"created_at": "2022-09-04T14:38:10.940221Z",
"updated_at": "2022-09-04T14:38:10.940241Z",
"structure_string": "Li4 Ni2 O4\n1.0\n3.123546 -0.000000 0.000000\n-1.561773 2.705070 -0.000000\n-0.000000 -0.000000 9.942119\nLi Ni O\n4 2 4\ndirect\n0.666666 0.333332 0.176901 Li\n0.333335 0.666667 0.823099 Li\n0.333335 0.666667 0.323100 Li\n0.666666 0.333332 0.676901 Li\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.333335 0.666667 0.617603 O\n0.666666 0.333332 0.882397 O\n0.333335 0.666667 0.117603 O\n0.666666 0.333332 0.382397 O\n",
"nsites": 10,
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"density": 4.13426463925559,
"density_atomic": 0.11904046889812063,
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"formula_full": "Li4 Ni2 O4",
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{
"id": "jvasp-29281",
"created_at": "2022-09-04T14:38:04.489163Z",
"updated_at": "2022-09-04T14:38:04.489188Z",
"structure_string": "Cd2 C4 N4\n1.0\n4.390437 -0.000000 -0.000000\n-0.000000 7.154510 -0.000000\n0.000000 -0.000000 7.154510\nCd C N\n2 4 4\ndirect\n0.309137 0.250000 0.250000 Cd\n0.809137 0.750000 0.750000 Cd\n0.460205 0.045720 0.454280 C\n0.460205 0.454280 0.045720 C\n0.960205 0.954280 0.954280 C\n0.960205 0.545720 0.545720 C\n0.010226 0.067293 0.067293 N\n0.010226 0.432707 0.432707 N\n0.510226 0.567293 0.932707 N\n0.510226 0.932707 0.567293 N\n",
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{
"id": "jvasp-30438",
"created_at": "2022-09-04T14:38:05.288454Z",
"updated_at": "2022-09-04T14:38:05.288479Z",
"structure_string": "Sb4 S4 O2\n1.0\n4.080254 0.003675 -0.006750\n-2.050369 10.529085 -0.031492\n-2.029458 -1.717796 5.240102\nSb S O\n4 4 2\ndirect\n0.333452 0.634138 0.030849 Sb\n0.671928 0.366081 0.975952 Sb\n0.268718 0.881874 0.654052 Sb\n0.736667 0.118343 0.352748 Sb\n0.072361 0.913934 0.228952 S\n0.933021 0.086284 0.777851 S\n0.607881 0.699604 0.514395 S\n0.397501 0.300615 0.492405 S\n0.817280 0.570506 0.062189 O\n0.188098 0.429710 0.944613 O\n",
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"density": 4.78200650797505,
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"volume": 224.77279011869302,
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"formula_full": "Sb4 S4 O2",
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},
{
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"created_at": "2022-09-04T14:38:27.443587Z",
"updated_at": "2022-09-04T14:38:27.443613Z",
"structure_string": "Nd1 Ga2 Cu2\n1.0\n3.881484 -0.017962 -4.540888\n-0.542474 3.843431 -4.540888\n0.015678 0.017962 5.973720\nNd Ga Cu\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.250000 0.499999 Ga\n0.250001 0.750000 0.500000 Ga\n0.383417 0.383417 -0.000000 Cu\n0.616583 0.616583 -0.000000 Cu\n",
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{
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"created_at": "2022-09-04T14:38:07.043400Z",
"updated_at": "2022-09-04T14:38:07.043423Z",
"structure_string": "Li2 V1 O2\n1.0\n1.588762 -2.751816 -0.000000\n1.588762 2.751816 0.000000\n-0.000000 -0.000000 5.071702\nLi V O\n2 1 2\ndirect\n0.666667 0.333332 0.365353 Li\n0.333332 0.666667 0.634647 Li\n0.000000 0.000000 0.000000 V\n0.666667 0.333332 0.761174 O\n0.333332 0.666667 0.238826 O\n",
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}
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}