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"results": [
{
"id": "jvasp-44666",
"created_at": "2022-09-04T14:38:10.664916Z",
"updated_at": "2022-09-04T14:38:10.664937Z",
"structure_string": "Li1 Mn3 Fe2 O8\n1.0\n-0.011682 4.074254 4.074254\n4.074254 -0.011682 4.074254\n4.074254 4.074254 -0.011682\nLi Mn Fe O\n1 3 2 8\ndirect\n0.124481 0.124481 0.124481 Li\n0.498753 0.498753 0.003954 Mn\n0.003954 0.498753 0.498753 Mn\n0.498753 0.003954 0.498753 Mn\n0.499166 0.499166 0.499166 Fe\n0.875954 0.875954 0.875954 Fe\n0.711956 0.261748 0.261748 O\n0.262020 0.262020 0.262020 O\n0.261748 0.711956 0.261748 O\n0.261748 0.261748 0.711956 O\n0.739230 0.739230 0.283063 O\n0.739230 0.283063 0.739230 O\n0.283063 0.739230 0.739230 O\n0.739941 0.739941 0.739941 O\n",
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"formula_full": "Li1 Mn3 Fe2 O8",
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{
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"updated_at": "2022-09-04T14:38:10.665067Z",
"structure_string": "Zn2 H8 Cl4 O12\n1.0\n6.398494 0.000000 -0.583194\n0.000000 6.825768 0.000000\n-0.056381 0.000000 6.378833\nZn H Cl O\n2 8 4 12\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.393849 0.918814 0.189361 H\n0.893848 0.581187 0.689361 H\n0.606151 0.081187 0.810639 H\n0.106151 0.418814 0.310639 H\n0.108203 0.647338 0.370642 H\n0.608202 0.852663 0.870642 H\n0.891797 0.352663 0.629359 H\n0.391797 0.147338 0.129358 H\n0.236915 0.105288 0.584354 Cl\n0.736914 0.394712 0.084355 Cl\n0.263085 0.605289 0.915645 Cl\n0.763085 0.894712 0.415646 Cl\n0.809862 0.477019 0.608898 O\n0.057316 0.729210 0.842425 O\n0.557316 0.770790 0.342426 O\n0.942683 0.270790 0.157575 O\n0.442684 0.229210 0.657574 O\n0.451632 0.660459 0.782767 O\n0.951632 0.839542 0.282767 O\n0.548367 0.339541 0.217234 O\n0.048368 0.160459 0.717233 O\n0.190138 0.522982 0.391102 O\n0.690137 0.977019 0.891102 O\n0.309862 0.022982 0.108898 O\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.0934012826203996,
"volume": 278.3687682927107,
"volume_molar": 6.447599637871264,
"formula_full": "Zn2 H8 Cl4 O12",
"formula_reduced": "ZnH4(ClO3)2",
"formula_anonymous": "AB2C4D6",
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"spacegroup": 14
},
{
"id": "jvasp-16384",
"created_at": "2022-09-04T14:38:30.987765Z",
"updated_at": "2022-09-04T14:38:30.987784Z",
"structure_string": "Ce1 B2 Ir2 C1\n1.0\n3.650753 -0.000000 -1.271756\n-0.443023 3.623773 -1.271756\n-0.010120 -0.011432 5.846822\nCe B Ir C\n1 2 2 1\ndirect\n0.500000 0.500000 -0.000001 Ce\n0.145806 0.145806 0.291611 B\n0.854194 0.854193 0.708387 B\n0.750000 0.250000 0.499999 Ir\n0.250000 0.750000 0.499999 Ir\n0.000000 0.000000 0.000000 C\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.07767555818168749,
"volume": 77.24437571424544,
"volume_molar": 7.752941724491859,
"formula_full": "Ce1 B2 Ir2 C1",
"formula_reduced": "CeB2Ir2C",
"formula_anonymous": "ABC2D2",
"energy_above_hull": 4.777788811111111,
"spacegroup": 139
},
{
"id": "jvasp-109377",
"created_at": "2022-09-04T14:38:17.237075Z",
"updated_at": "2022-09-04T14:38:17.237097Z",
"structure_string": "Na1 Sr1 Nb2 O6\n1.0\n5.652298 -0.007011 0.000000\n-0.009626 5.652294 0.000000\n-0.000000 -0.000000 4.068367\nNa Sr Nb O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 -0.000000 Nb\n-0.000000 0.500000 -0.000000 Nb\n0.203328 0.796671 -0.000000 O\n0.796671 0.203329 -0.000000 O\n0.711649 0.711649 -0.000000 O\n0.288351 0.288350 -0.000000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n",
"nsites": 10,
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],
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"volume": 129.9777454070056,
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"formula_full": "Na1 Sr1 Nb2 O6",
"formula_reduced": "NaSrNb2O6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 65
},
{
"id": "jvasp-51611",
"created_at": "2022-09-04T14:38:30.361094Z",
"updated_at": "2022-09-04T14:38:30.361110Z",
"structure_string": "Yb1 Mn4 Cu3 O12\n1.0\n5.879649 0.000003 -2.078777\n-2.939809 5.091834 -2.078742\n-0.000027 -0.000004 6.236253\nYb Mn Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Yb\n-0.000000 0.000001 0.500000 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.500000 0.500000 0.499999 Mn\n1.000000 0.499999 -0.000001 Mn\n0.500000 0.000000 0.500000 Cu\n0.500000 0.499999 -0.000000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.520878 0.821345 0.699529 O\n0.821342 0.300472 0.121817 O\n0.821344 0.699527 0.520869 O\n0.699527 0.520870 0.821343 O\n0.699525 0.878181 0.178656 O\n0.178655 0.300473 0.479130 O\n0.878184 0.178654 0.699533 O\n0.178658 0.699528 0.878182 O\n0.300473 0.479129 0.178656 O\n0.121815 0.821345 0.300466 O\n0.479121 0.178654 0.300469 O\n0.300474 0.121819 0.821343 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.1071226579549381,
"volume": 186.70186477648025,
"volume_molar": 5.621724549192249,
"formula_full": "Yb1 Mn4 Cu3 O12",
"formula_reduced": "YbMn4(CuO4)3",
"formula_anonymous": "AB3C4D12",
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"spacegroup": 204
},
{
"id": "jvasp-12582",
"created_at": "2022-09-04T14:38:28.634526Z",
"updated_at": "2022-09-04T14:38:28.634555Z",
"structure_string": "Zn2 H4 Se2 O10\n1.0\n5.125008 -0.061436 -1.596573\n-1.231402 4.975252 -1.596573\n0.006371 0.008040 7.681996\nZn H Se O\n2 4 2 10\ndirect\n-0.000000 0.000000 0.500000 Zn\n0.500000 0.499999 0.000000 Zn\n0.628871 0.036987 0.202307 H\n0.463013 0.871129 0.297694 H\n0.371130 0.963012 0.797695 H\n0.536988 0.128870 0.702307 H\n0.912283 0.587717 0.750001 Se\n0.087718 0.412282 0.250000 Se\n0.196385 0.291573 0.426985 O\n0.813659 0.248397 0.656307 O\n0.748397 0.313658 0.156307 O\n0.186342 0.751602 0.343694 O\n0.381558 0.118442 0.750001 O\n0.618443 0.881557 0.250001 O\n0.791573 0.696384 0.926985 O\n0.803616 0.708426 0.573016 O\n0.208427 0.303615 0.073016 O\n0.251603 0.686341 0.843695 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "H-O-Se-Zn",
"density": 3.8470889487854127,
"density_atomic": 0.0921051634364429,
"volume": 195.42878301737,
"volume_molar": 6.538331332700554,
"formula_full": "Zn2 H4 Se2 O10",
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"formula_anonymous": "ABC2D5",
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"spacegroup": 15
},
{
"id": "jvasp-46246",
"created_at": "2022-09-04T14:38:10.623811Z",
"updated_at": "2022-09-04T14:38:10.623837Z",
"structure_string": "Li4 Al2 Ni2 O8\n1.0\n0.000000 4.968124 0.002130\n5.370519 0.000000 0.000000\n0.000000 -4.967530 -6.315970\nLi Al Ni O\n4 2 2 8\ndirect\n0.254912 0.331163 0.752657 Li\n0.505812 0.834691 0.003925 Li\n0.254912 0.668837 0.252657 Li\n0.505812 0.165309 0.503925 Li\n0.750675 0.669298 0.754007 Al\n0.750675 0.330702 0.254007 Al\n0.997992 0.166729 0.999284 Ni\n0.997992 0.833271 0.499284 Ni\n0.380314 0.680145 0.743593 O\n0.641504 0.183888 0.020718 O\n0.089938 0.167145 0.485868 O\n0.867450 0.647138 0.262848 O\n0.380314 0.319856 0.243593 O\n0.641504 0.816112 0.520718 O\n0.089938 0.832855 0.985868 O\n0.867450 0.352863 0.762848 O\n",
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],
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"volume": 168.46212474994604,
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"formula_full": "Li4 Al2 Ni2 O8",
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"spacegroup": 7
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{
"id": "jvasp-110071",
"created_at": "2022-09-04T14:38:17.229274Z",
"updated_at": "2022-09-04T14:38:17.229300Z",
"structure_string": "Sm2 Si2 Ru4 C2\n1.0\n5.893461 -0.001655 0.000000\n-4.613682 3.666991 0.000000\n0.000000 -0.000000 7.183611\nSm Si Ru C\n2 2 4 2\ndirect\n0.549237 0.450762 0.250000 Sm\n0.450762 0.549237 0.750000 Sm\n0.270744 0.729255 0.250000 Si\n0.729255 0.270743 0.750000 Si\n0.835401 0.164597 0.057549 Ru\n0.164598 0.835402 0.942450 Ru\n0.164598 0.835402 0.557549 Ru\n0.835401 0.164597 0.442450 Ru\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.06443627202234593,
"volume": 155.19209423742092,
"volume_molar": 9.345886363369338,
"formula_full": "Sm2 Si2 Ru4 C2",
"formula_reduced": "SmSiRu2C",
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"spacegroup": 63
},
{
"id": "jvasp-26318",
"created_at": "2022-09-04T14:38:17.215471Z",
"updated_at": "2022-09-04T14:38:17.215497Z",
"structure_string": "Ba2 Ta1 Bi1 O6\n1.0\n5.279126 -0.000057 3.024489\n1.785920 4.980797 3.002081\n-0.000370 -0.022784 6.119929\nBa Ta Bi O\n2 1 1 6\ndirect\n0.751172 0.753561 0.744092 Ba\n0.248829 0.246440 0.255908 Ba\n0.500000 0.500000 0.500000 Ta\n0.000000 -0.000000 -0.000000 Bi\n0.302907 0.237328 0.692012 O\n0.697094 0.762672 0.307987 O\n0.767752 0.237334 0.692023 O\n0.728779 0.336152 0.206296 O\n0.232248 0.762666 0.307977 O\n0.271221 0.663849 0.793703 O\n",
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],
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"volume": 161.16319168452043,
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"formula_full": "Ba2 Ta1 Bi1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 12
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{
"id": "jvasp-48085",
"created_at": "2022-09-04T14:38:28.603683Z",
"updated_at": "2022-09-04T14:38:28.603711Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n5.016560 -0.007085 -0.009346\n0.007535 5.174781 -0.000091\n0.046373 -0.000012 6.547651\nLi Co Si O\n2 2 2 8\ndirect\n0.499171 0.674867 0.758960 Li\n0.999172 0.325140 0.258970 Li\n0.995659 0.327431 0.761608 Co\n0.495639 0.672562 0.261601 Co\n0.494715 0.180041 0.508782 Si\n0.994691 0.819959 0.008800 Si\n0.058870 0.130948 0.998034 O\n0.112498 0.668725 0.805519 O\n0.628719 0.315345 0.712189 O\n0.169962 0.233468 0.519463 O\n0.558891 0.869047 0.498022 O\n0.612488 0.331255 0.305489 O\n0.128690 0.684665 0.212217 O\n0.669939 0.766540 0.019462 O\n",
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],
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"density_atomic": 0.08236408981879728,
"volume": 169.97698913203914,
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"formula_full": "Li2 Co2 Si2 O8",
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"spacegroup": 7
},
{
"id": "jvasp-44675",
"created_at": "2022-09-04T14:38:06.262658Z",
"updated_at": "2022-09-04T14:38:06.262681Z",
"structure_string": "Li4 Mn2 Cr2 O8\n1.0\n-2.908803 2.874298 4.363274\n2.874298 -2.908803 4.363274\n2.896031 2.896031 -4.385765\nLi Mn Cr O\n4 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500001 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000001 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.775607 0.253750 0.992197 O\n0.239463 0.251275 0.972696 O\n0.746251 0.224394 0.507804 O\n0.748725 0.760538 0.527305 O\n0.251275 0.239462 0.472697 O\n0.760538 0.748725 0.027305 O\n0.253750 0.775606 0.492197 O\n0.224394 0.746251 0.007805 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.224888650423268,
"density_atomic": 0.11013412084460651,
"volume": 145.2774115532748,
"volume_molar": 5.468006385139194,
"formula_full": "Li4 Mn2 Cr2 O8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 15
},
{
"id": "jvasp-108578",
"created_at": "2022-09-04T14:38:17.207677Z",
"updated_at": "2022-09-04T14:38:17.207711Z",
"structure_string": "K2 Tl1 Bi1 F6\n1.0\n5.935221 -0.000000 3.426702\n1.978407 5.595780 3.426702\n-0.000000 -0.000000 6.853403\nK Tl Bi F\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.499999 Tl\n0.000000 0.000000 0.000000 Bi\n0.766961 0.233038 0.233038 F\n0.233039 0.233038 0.766961 F\n0.233039 0.766962 0.766961 F\n0.233039 0.766962 0.233038 F\n0.766961 0.233038 0.766961 F\n0.766962 0.766962 0.233038 F\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.04393354047968922,
"volume": 227.61652921241503,
"volume_molar": 13.707387782198152,
"formula_full": "K2 Tl1 Bi1 F6",
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"spacegroup": 225
}
]
}