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{
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"results": [
{
"id": "jvasp-109372",
"created_at": "2022-09-04T14:38:19.073969Z",
"updated_at": "2022-09-04T14:38:19.073996Z",
"structure_string": "Rb2 Cd3 Sn1 As4\n1.0\n8.795087 -0.033259 3.895709\n7.654001 4.332542 3.895709\n0.022948 0.005998 7.792913\nRb Cd Sn As\n2 3 1 4\ndirect\n0.492961 0.492961 0.515248 Rb\n0.997924 0.997922 -0.005216 Rb\n0.198937 0.198937 0.479775 Cd\n0.320827 0.320826 0.026723 Cd\n0.817947 0.817946 0.498257 Cd\n0.686684 0.686683 0.971078 Sn\n0.367717 0.367716 0.302134 As\n0.845478 0.845477 0.817567 As\n0.636166 0.636166 0.693682 As\n0.136275 0.136275 0.200750 As\n",
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{
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"structure_string": "La2 Al3 Ga1 Pd4\n1.0\n4.456220 -0.000000 0.000000\n0.000000 4.456220 0.000000\n0.000000 0.000000 10.018521\nLa Al Ga Pd\n2 3 1 4\ndirect\n0.500000 0.000000 0.249369 La\n-0.000000 0.500000 0.750631 La\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.879955 Al\n-0.000000 0.500000 0.120045 Al\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 -0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.630555 Pd\n-0.000000 0.500000 0.369445 Pd\n",
"nsites": 10,
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"formula_full": "La2 Al3 Ga1 Pd4",
"formula_reduced": "La2Al3GaPd4",
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"spacegroup": 115
},
{
"id": "jvasp-44389",
"created_at": "2022-09-04T14:38:11.105912Z",
"updated_at": "2022-09-04T14:38:11.105937Z",
"structure_string": "Mn2 Fe3 Co3 O16\n1.0\n5.579642 -0.000484 0.001238\n-2.789367 4.859806 0.084478\n-0.002102 -0.153420 8.611279\nMn Fe Co O\n2 3 3 16\ndirect\n0.663880 0.327780 0.486887 Mn\n0.331811 0.663639 0.991007 Mn\n0.834254 0.668522 0.210402 Fe\n0.168510 0.832954 0.712284 Fe\n0.664424 0.832953 0.712287 Fe\n0.336293 0.169789 0.208614 Co\n0.833480 0.169790 0.208616 Co\n0.167042 0.334100 0.708842 Co\n0.166107 0.828067 0.101090 O\n0.334367 0.668752 0.600030 O\n0.480357 0.520035 0.838587 O\n0.039666 0.520040 0.838584 O\n0.833864 0.667751 0.598936 O\n0.166820 0.333665 0.100197 O\n0.959113 0.480262 0.340036 O\n-0.000523 -0.001039 0.317540 O\n0.832143 0.164515 0.600419 O\n-0.000549 -0.001083 0.820327 O\n0.482458 0.964937 0.842350 O\n0.670057 0.340139 0.099645 O\n0.520792 0.041593 0.337509 O\n0.332356 0.164517 0.600416 O\n0.521135 0.480266 0.340029 O\n0.661943 0.828071 0.101091 O\n",
"nsites": 24,
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],
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"density": 5.049212203018993,
"density_atomic": 0.10275534981142555,
"volume": 233.5644814994479,
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"formula_full": "Mn2 Fe3 Co3 O16",
"formula_reduced": "Mn2Fe3Co3O16",
"formula_anonymous": "A2B3C3D16",
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"spacegroup": 8
},
{
"id": "jvasp-45872",
"created_at": "2022-09-04T14:38:05.569484Z",
"updated_at": "2022-09-04T14:38:05.569510Z",
"structure_string": "Li4 Fe2 Si4 O12\n1.0\n2.893180 4.838509 0.119996\n-2.893180 4.838509 -0.119996\n-0.208719 0.000000 9.204192\nLi Fe Si O\n4 2 4 12\ndirect\n0.606672 0.719794 0.881221 Li\n0.280206 0.393328 0.381221 Li\n0.719794 0.606672 0.618779 Li\n0.393328 0.280206 0.118779 Li\n0.249375 0.249375 0.750000 Fe\n0.750625 0.750625 0.250000 Fe\n0.137171 0.795294 0.633943 Si\n0.204706 0.862829 0.133943 Si\n0.795294 0.137171 0.866056 Si\n0.862829 0.204706 0.366056 Si\n0.759132 0.516975 0.414180 O\n0.483025 0.240868 0.914180 O\n0.000000 0.000000 0.000000 O\n0.122387 0.122387 0.250000 O\n-0.000000 0.000000 0.500000 O\n0.367839 0.853269 0.707605 O\n0.516975 0.759132 0.085820 O\n0.240868 0.483025 0.585820 O\n0.146731 0.632161 0.207605 O\n0.853269 0.367839 0.792395 O\n0.877613 0.877613 0.750000 O\n0.632161 0.146731 0.292395 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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],
"chemical_system": "Fe-Li-O-Si",
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"density_atomic": 0.08529267552607418,
"volume": 257.9353955577879,
"volume_molar": 7.060560268342171,
"formula_full": "Li4 Fe2 Si4 O12",
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},
{
"id": "jvasp-47127",
"created_at": "2022-09-04T14:38:06.665404Z",
"updated_at": "2022-09-04T14:38:06.665423Z",
"structure_string": "Li3 Si1 Ni3 O8\n1.0\n0.000000 5.041935 -0.020995\n5.557870 0.000000 0.000000\n0.000000 -1.879139 -4.730441\nLi Si Ni O\n3 1 3 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.499999 0.756285 -0.000000 Li\n0.499999 0.243715 -0.000000 Li\n0.499999 0.000000 0.499999 Si\n-0.000000 0.753800 0.500000 Ni\n-0.000000 0.246200 0.500000 Ni\n0.499999 0.500000 0.499999 Ni\n0.728647 0.000000 0.297749 O\n0.763357 0.500000 0.280178 O\n0.716639 0.759883 0.716160 O\n0.283359 0.759883 0.283839 O\n0.716639 0.240117 0.716160 O\n0.271352 0.000000 0.702250 O\n0.236642 0.500000 0.719821 O\n0.283359 0.240117 0.283839 O\n",
"nsites": 15,
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"O"
],
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"density": 4.414473776199293,
"density_atomic": 0.11297080038546212,
"volume": 132.77767306967144,
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"formula_full": "Li3 Si1 Ni3 O8",
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"formula_anonymous": "AB3C3D8",
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"spacegroup": 10
},
{
"id": "jvasp-9851",
"created_at": "2022-09-04T14:38:05.982486Z",
"updated_at": "2022-09-04T14:38:05.982505Z",
"structure_string": "Ca4 Al2 Cr2 O10\n1.0\n5.357905 0.002200 -0.001462\n-0.002473 5.662942 -0.000692\n-2.675751 -2.831780 7.079650\nCa Al Cr O\n4 2 2 10\ndirect\n0.102244 0.576762 0.215397 Ca\n0.386744 0.861218 0.784306 Ca\n0.886720 0.423238 0.784306 Ca\n0.602219 0.138791 0.215405 Ca\n0.207990 0.172749 0.499849 Al\n0.707973 0.827266 0.499851 Al\n0.506083 0.500003 0.999851 Cr\n0.006079 -0.000000 0.999850 Cr\n0.769652 0.772776 0.035865 O\n0.733780 0.227359 0.963887 O\n0.881642 0.785083 0.712560 O\n0.169035 0.214927 0.287149 O\n0.876979 0.103058 0.499854 O\n0.668971 0.572377 0.287145 O\n0.376965 0.896955 0.499846 O\n0.269621 0.763210 0.035806 O\n0.381727 0.427632 0.712558 O\n0.233762 0.236655 0.963844 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.6976973522434573,
"density_atomic": 0.0838087861640758,
"volume": 214.77461760107923,
"volume_molar": 7.18557210482707,
"formula_full": "Ca4 Al2 Cr2 O10",
"formula_reduced": "Ca2AlCrO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 46
},
{
"id": "jvasp-44413",
"created_at": "2022-09-04T14:38:19.106932Z",
"updated_at": "2022-09-04T14:38:19.106953Z",
"structure_string": "Li4 Ti2 Fe6 O16\n1.0\n5.656889 -0.000242 0.000044\n-2.828654 4.899372 -0.000090\n-0.000257 0.000443 9.350608\nLi Ti Fe O\n4 2 6 16\ndirect\n0.333323 0.666678 0.894099 Li\n0.000130 0.000066 0.995904 Li\n-0.000131 0.999933 0.495904 Li\n0.666676 0.333354 0.394099 Li\n0.333237 0.666632 0.495981 Ti\n0.666763 0.333396 0.995981 Ti\n0.826443 0.173436 0.715322 Fe\n0.826441 0.653029 0.715323 Fe\n0.346862 0.173443 0.715326 Fe\n0.173557 0.346992 0.215322 Fe\n0.173559 0.826588 0.215323 Fe\n0.653138 0.826579 0.215326 Fe\n0.329577 0.164806 0.100364 O\n0.835342 0.670574 0.100339 O\n0.666586 0.333313 0.602119 O\n0.517354 0.034834 0.837524 O\n0.517343 0.482541 0.837518 O\n0.670423 0.835229 0.600364 O\n0.482645 0.517480 0.337524 O\n0.034863 0.517439 0.337497 O\n0.164646 0.329430 0.600329 O\n0.999908 -0.000044 0.806274 O\n0.000091 0.000048 0.306275 O\n0.333414 0.666726 0.102119 O\n0.965137 0.482576 0.837497 O\n0.164658 0.835233 0.600339 O\n0.482657 0.965196 0.337518 O\n0.835354 0.164785 0.100329 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.10804653256768712,
"volume": 259.14760367214046,
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"formula_full": "Li4 Ti2 Fe6 O16",
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},
{
"id": "jvasp-110170",
"created_at": "2022-09-04T14:38:18.429067Z",
"updated_at": "2022-09-04T14:38:18.429075Z",
"structure_string": "Sn1 Te1 Pb1 Se1\n1.0\n4.270351 -0.000274 6.438548\n1.940903 3.803787 6.438548\n-0.000447 -0.000274 7.725982\nSn Te Pb Se\n1 1 1 1\ndirect\n0.495157 0.495159 0.495158 Sn\n0.247010 0.247011 0.247011 Te\n0.006194 0.006194 0.006194 Pb\n0.751635 0.751639 0.751637 Se\n",
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],
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"density": 7.044407394378465,
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"volume": 125.51619849500692,
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"formula_full": "Sn1 Te1 Pb1 Se1",
"formula_reduced": "SnTePbSe",
"formula_anonymous": "ABCD",
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"spacegroup": 160
},
{
"id": "jvasp-45259",
"created_at": "2022-09-04T14:38:05.908439Z",
"updated_at": "2022-09-04T14:38:05.908459Z",
"structure_string": "Na2 Sr6 Sb2 O12\n1.0\n6.879738 -0.004854 -0.141887\n-0.144743 6.878217 -0.141887\n-0.004756 -0.004854 6.881200\nNa Sr Sb O\n2 6 2 12\ndirect\n0.750000 0.750001 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.898711 0.250001 0.601289 Sr\n0.398710 0.101290 0.750000 Sr\n0.750000 0.398711 0.101289 Sr\n0.101290 0.750001 0.398710 Sr\n0.601290 0.898712 0.249999 Sr\n0.250000 0.601290 0.898710 Sr\n0.500000 0.500001 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.074910 0.280790 0.945473 O\n0.780790 0.574911 0.445473 O\n0.554527 0.219211 0.425090 O\n0.425090 0.554527 0.219210 O\n0.219211 0.425091 0.554526 O\n0.719210 0.054528 0.925090 O\n0.925091 0.719212 0.054526 O\n0.054527 0.925091 0.719210 O\n0.445474 0.780790 0.574910 O\n0.574910 0.445474 0.780789 O\n0.945474 0.074911 0.280789 O\n0.280790 0.945474 0.074910 O\n",
"nsites": 22,
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],
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"formula_full": "Na2 Sr6 Sb2 O12",
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"formula_anonymous": "ABC3D6",
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"spacegroup": 167
},
{
"id": "jvasp-44724",
"created_at": "2022-09-04T14:38:11.892423Z",
"updated_at": "2022-09-04T14:38:11.892449Z",
"structure_string": "Li4 Si4 Ni2 O12\n1.0\n2.890643 4.821822 0.097187\n-2.890643 4.821822 -0.097187\n-0.275950 0.000000 9.093854\nLi Si Ni O\n4 4 2 12\ndirect\n0.613307 0.716759 0.882677 Li\n0.283241 0.386693 0.382678 Li\n0.716759 0.613307 0.617322 Li\n0.386693 0.283241 0.117322 Li\n0.135849 0.793202 0.636557 Si\n0.206798 0.864150 0.136557 Si\n0.793202 0.135849 0.863443 Si\n0.864150 0.206798 0.363443 Si\n0.244229 0.244229 0.750000 Ni\n0.755770 0.755770 0.250000 Ni\n0.756332 0.519711 0.410665 O\n0.480288 0.243668 0.910664 O\n0.000000 0.000000 0.000000 O\n0.126397 0.126397 0.250000 O\n0.000000 -0.000000 0.500000 O\n0.364756 0.853962 0.713505 O\n0.519711 0.756332 0.089335 O\n0.243668 0.480288 0.589335 O\n0.146038 0.635244 0.213505 O\n0.853962 0.364756 0.786495 O\n0.873602 0.873602 0.750000 O\n0.635244 0.146038 0.286495 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.941293898539939,
"density_atomic": 0.08669543348051038,
"volume": 253.76192397660392,
"volume_molar": 6.946318298706944,
"formula_full": "Li4 Si4 Ni2 O12",
"formula_reduced": "Li2Si2NiO6",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 15
},
{
"id": "jvasp-46292",
"created_at": "2022-09-04T14:38:11.876647Z",
"updated_at": "2022-09-04T14:38:11.876677Z",
"structure_string": "Li2 Mn2 B2 O6\n1.0\n5.161043 -0.003019 -0.028621\n-2.539287 4.535444 0.015874\n-2.391102 -1.364656 5.267420\nLi Mn B O\n2 2 2 6\ndirect\n0.445351 0.376928 0.680356 Li\n0.554647 0.623070 0.319644 Li\n0.160716 0.747990 0.763994 Mn\n0.839282 0.252008 0.236006 Mn\n0.813763 0.075102 0.739883 B\n0.186235 0.924896 0.260116 B\n0.047997 0.311501 0.686783 O\n0.620447 0.127054 0.821647 O\n0.759997 0.787578 0.702415 O\n0.240001 0.212420 0.297584 O\n0.379551 0.872944 0.178353 O\n0.952001 0.688497 0.313216 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.2597261488576432,
"density_atomic": 0.09759291659725769,
"volume": 122.95974357976299,
"volume_molar": 6.170674030423658,
"formula_full": "Li2 Mn2 B2 O6",
"formula_reduced": "LiMnBO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 2.713261720785441,
"spacegroup": 2
},
{
"id": "jvasp-52212",
"created_at": "2022-09-04T14:38:28.927868Z",
"updated_at": "2022-09-04T14:38:28.927906Z",
"structure_string": "Li4 Cu1 P2 O8\n1.0\n4.659541 0.181329 -0.097637\n-1.115975 5.619771 0.122584\n-0.533465 -0.775219 5.730939\nLi Cu P O\n4 1 2 8\ndirect\n0.179110 0.270364 0.596890 Li\n0.213063 0.512677 0.168466 Li\n0.786937 0.487323 0.831533 Li\n0.820890 0.729636 0.403108 Li\n0.000000 0.000000 0.000000 Cu\n0.368075 0.777049 0.709479 P\n0.631924 0.222951 0.290520 P\n0.237901 0.582249 0.854815 O\n0.251461 0.704315 0.450838 O\n0.289336 0.202405 0.260943 O\n0.283722 0.022815 0.788137 O\n0.716278 0.977185 0.211862 O\n0.710664 0.797595 0.739056 O\n0.748539 0.295685 0.549161 O\n0.762099 0.417751 0.145184 O\n",
"nsites": 15,
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"elements": [
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],
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"volume": 151.2812706545012,
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"formula_full": "Li4 Cu1 P2 O8",
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"formula_anonymous": "AB2C4D8",
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"spacegroup": 2
}
]
}