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{
"id": "jvasp-44389",
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"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",
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{
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"created_at": "2022-09-04T14:38:10.321017Z",
"updated_at": "2022-09-04T14:38:10.321035Z",
"structure_string": "K4 Al2 P2 C2 O14\n1.0\n0.000000 5.411224 -0.031017\n6.577620 0.000000 0.000000\n0.000000 0.040306 -9.572586\nK Al P C O\n4 2 2 2 14\ndirect\n0.244794 0.029202 0.239407 K\n0.244794 0.470798 0.239407 K\n0.755206 0.529202 0.760593 K\n0.755206 0.970798 0.760593 K\n0.770991 0.750000 0.359435 Al\n0.229009 0.250000 0.640566 Al\n0.729859 0.250000 0.437438 P\n0.270141 0.750000 0.562562 P\n0.726743 0.750000 0.110453 C\n0.273257 0.250000 0.889547 C\n0.454059 0.250000 0.795057 O\n0.231789 0.944133 0.651171 O\n0.231789 0.555867 0.651171 O\n0.917678 0.250000 0.559318 O\n0.541668 0.750000 0.504845 O\n0.458332 0.250000 0.495155 O\n0.941123 0.750000 0.173606 O\n0.768211 0.444133 0.348830 O\n0.768211 0.055867 0.348830 O\n0.545941 0.750000 0.204943 O\n0.058877 0.250000 0.826394 O\n0.305506 0.250000 0.018126 O\n0.082322 0.750000 0.440682 O\n0.694494 0.750000 0.981874 O\n",
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{
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"created_at": "2022-09-04T14:38:28.838754Z",
"updated_at": "2022-09-04T14:38:28.838776Z",
"structure_string": "Li6 Ni4 Sn2 O12\n1.0\n5.873405 0.002175 1.361734\n3.240652 5.799416 -0.597930\n0.000067 0.054989 6.658022\nLi Ni Sn O\n6 4 2 12\ndirect\n0.750220 0.833392 0.335060 Li\n0.249779 0.833279 0.331609 Li\n0.753466 0.500009 0.974805 Li\n0.243256 0.525991 0.981061 Li\n0.756740 0.140679 0.685605 Li\n0.246525 0.166658 0.691860 Li\n0.510563 0.984298 0.993158 Ni\n0.489438 0.682370 0.673508 Ni\n0.005651 0.990377 0.994001 Ni\n0.994349 0.676292 0.672665 Ni\n0.000000 0.333334 0.333333 Sn\n0.500002 0.333333 0.333332 Sn\n0.864748 0.095906 0.351027 O\n0.647976 0.229454 0.006755 O\n0.121245 0.225521 0.006405 O\n0.878758 0.441147 0.660260 O\n0.352024 0.437216 0.659910 O\n0.646937 0.895431 0.675084 O\n0.122147 0.893959 0.669230 O\n0.877852 0.772711 -0.002564 O\n0.353066 0.771236 0.991581 O\n0.628365 0.578036 0.330468 O\n0.135251 0.570765 0.315639 O\n0.371634 0.088633 0.336198 O\n",
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{
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"structure_string": "Sr5 Ta4 O15\n1.0\n2.848185 -4.933200 0.000000\n2.848185 4.933200 0.000000\n0.000000 -0.000000 11.588168\nSr Ta O\n5 4 15\ndirect\n0.333332 0.666666 0.439233 Sr\n0.333332 0.666666 0.777694 Sr\n0.000000 0.000000 0.000000 Sr\n0.666666 0.333332 0.222306 Sr\n0.666666 0.333332 0.560767 Sr\n0.333332 0.666666 0.104897 Ta\n0.000000 0.000000 0.318532 Ta\n0.000000 0.000000 0.681468 Ta\n0.666666 0.333332 0.895103 Ta\n0.830679 0.661360 0.391811 O\n0.835244 0.670489 0.806792 O\n0.500000 -0.000000 0.000000 O\n0.661360 0.830679 0.608189 O\n0.329509 0.164754 0.806792 O\n0.499999 0.499999 0.000000 O\n0.164754 0.835244 0.193208 O\n0.338638 0.169319 0.391811 O\n0.169319 0.338638 0.608189 O\n0.164754 0.329509 0.193208 O\n0.835244 0.164754 0.806792 O\n-0.000000 0.500000 0.000000 O\n0.169319 0.830680 0.608189 O\n0.670489 0.835244 0.193208 O\n0.830680 0.169319 0.391811 O\n",
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{
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"created_at": "2022-09-04T14:38:19.061255Z",
"updated_at": "2022-09-04T14:38:19.061277Z",
"structure_string": "V8 O8 F8\n1.0\n0.000000 5.529881 -0.038370\n4.606296 0.000000 0.000000\n0.000000 -1.136600 -10.306782\nV O F\n8 8 8\ndirect\n0.383825 0.481452 0.140625 V\n0.616175 0.518549 0.859375 V\n0.874212 0.523853 0.607551 V\n0.125788 0.476148 0.392449 V\n0.874212 0.976148 0.107551 V\n0.383825 0.018548 0.640625 V\n0.616175 0.981453 0.359375 V\n0.125788 0.023853 0.892449 V\n0.152580 0.205880 0.055886 O\n0.392766 0.200776 0.807003 O\n0.152580 0.294120 0.555886 O\n0.392766 0.299224 0.307004 O\n0.847420 0.705881 0.444114 O\n0.607234 0.700776 0.692996 O\n0.847420 0.794121 0.944113 O\n0.607234 0.799225 0.192996 O\n0.349653 0.800891 0.456444 F\n0.105828 0.799895 0.709956 F\n0.349653 0.699111 0.956444 F\n0.105828 0.700107 0.209956 F\n0.894172 0.299894 0.790044 F\n0.650347 0.300890 0.043556 F\n0.650347 0.199110 0.543556 F\n0.894172 0.200106 0.290044 F\n",
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{
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"created_at": "2022-09-04T14:38:06.842125Z",
"updated_at": "2022-09-04T14:38:06.842143Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.220835 0.008556 -0.018347\n0.146769 6.056933 -0.054982\n0.241890 1.589573 7.695335\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.572414 0.875924 0.806791 Li\n0.927088 0.623284 0.692297 Li\n0.070914 0.375192 0.306703 Li\n0.428008 0.125824 0.195370 Li\n0.425903 0.411404 0.825072 Mn\n0.072074 0.086725 0.673481 Mn\n0.575657 0.590996 0.177352 Mn\n0.928842 0.911255 0.323346 Fe\n0.077484 0.740683 0.000806 B\n0.575099 0.240497 0.499806 B\n0.425345 0.761908 0.498278 B\n0.922043 0.256719 0.000704 B\n0.071902 0.155642 0.137645 O\n0.339836 0.714020 0.976428 O\n0.925563 0.836424 0.864002 O\n0.035964 0.341136 0.838632 O\n0.160586 0.787099 0.517767 O\n0.572028 0.662043 0.636091 O\n0.544284 0.847906 0.338249 O\n0.463087 0.156435 0.662751 O\n0.422830 0.340302 0.364459 O\n0.837511 0.215616 0.474885 O\n0.965457 0.658903 0.164174 O\n0.660073 0.284056 0.024901 O\n",
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"structure_string": "Na12 N4 O8\n1.0\n6.455452 -0.000000 0.000000\n0.000000 6.455452 0.000000\n0.000000 0.000000 9.211634\nNa N O\n12 4 8\ndirect\n0.000000 0.500000 0.000000 Na\n0.762869 0.237131 0.747671 Na\n0.737131 0.737131 0.752329 Na\n0.262869 0.262869 0.752329 Na\n0.237131 0.762869 0.747671 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.762869 0.237131 0.252329 Na\n0.737131 0.737131 0.247671 Na\n0.262869 0.262869 0.247671 Na\n0.237131 0.762869 0.252329 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.882735 N\n0.500000 0.500000 0.617264 N\n0.500000 0.500000 0.382735 N\n0.000000 0.000000 0.117264 N\n0.500000 0.000000 0.750000 O\n0.117271 0.117271 0.000000 O\n0.500000 0.000000 0.250000 O\n0.000000 0.500000 0.250000 O\n0.382729 0.617271 0.500000 O\n0.617271 0.382729 0.500000 O\n0.000000 0.500000 0.750000 O\n0.882728 0.882728 0.000000 O\n",
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"structure_string": "Li7 Mn5 O12\n1.0\n4.973055 0.141711 -0.099452\n2.298305 4.412386 0.099452\n-0.633622 1.011683 9.402109\nLi Mn O\n7 5 12\ndirect\n0.255123 0.255121 0.750000 Li\n0.170820 0.658210 0.510767 Li\n0.325065 0.846370 0.989404 Li\n0.658211 0.170818 0.989233 Li\n0.846372 0.325063 0.510597 Li\n0.744127 0.744126 0.250000 Li\n0.922828 0.922826 0.750000 Li\n0.416411 0.416410 0.250000 Mn\n0.510689 0.002753 0.508217 Mn\n0.579496 0.579494 0.750000 Mn\n0.072291 0.072290 0.250000 Mn\n0.002755 0.510688 0.991783 Mn\n0.771996 0.055051 0.370188 O\n0.940609 0.248573 0.872730 O\n0.248575 0.940608 0.627270 O\n0.154268 0.339946 0.373766 O\n0.339946 0.154268 0.126234 O\n0.299119 0.547321 0.871492 O\n0.547323 0.299118 0.628508 O\n0.427982 0.720907 0.360919 O\n0.720908 0.427981 0.139081 O\n0.648966 0.841094 0.880941 O\n0.841096 0.648964 0.619059 O\n0.055052 0.771995 0.129812 O\n",
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"structure_string": "Na4 V2 B2 As2 O14\n1.0\n0.000000 5.488995 -0.018879\n6.565377 0.000000 0.000000\n0.000000 -0.448235 -9.155905\nNa V B As O\n4 2 2 2 14\ndirect\n0.771149 0.006130 0.206632 Na\n0.771149 0.493871 0.206632 Na\n0.228853 0.506130 0.793368 Na\n0.228853 0.993871 0.793368 Na\n0.218479 0.250000 0.329748 V\n0.781523 0.750000 0.670251 V\n0.288735 0.250000 0.074125 B\n0.711266 0.750000 0.925875 B\n0.280730 0.750000 0.438742 As\n0.719271 0.250000 0.561257 As\n0.534800 0.750000 0.803472 O\n0.807449 0.044121 0.667451 O\n0.807449 0.455879 0.667451 O\n0.128582 0.750000 0.596996 O\n0.406658 0.250000 0.526006 O\n0.593344 0.750000 0.473993 O\n0.058960 0.250000 0.140221 O\n0.192553 0.544121 0.332549 O\n0.192553 0.955880 0.332549 O\n0.465202 0.250000 0.196527 O\n0.941042 0.750000 0.859778 O\n0.664625 0.750000 0.064144 O\n0.871419 0.250000 0.403003 O\n0.335376 0.250000 0.935855 O\n",
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{
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"created_at": "2022-09-04T14:38:06.853428Z",
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"structure_string": "Li8 Bi4 O12\n1.0\n5.758876 -0.000000 0.142569\n-2.879438 4.867504 -0.071284\n-1.657001 0.000000 10.138724\nLi Bi O\n8 4 12\ndirect\n0.091487 0.806875 0.505121 Li\n-0.000000 0.500000 0.000000 Li\n0.094780 0.189561 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.715388 0.806875 0.994879 Li\n0.284612 0.193124 0.005121 Li\n0.905220 0.810438 0.750000 Li\n0.908513 0.193124 0.494879 Li\n0.573058 0.146114 0.750000 Bi\n0.759499 0.518998 0.250000 Bi\n0.240501 0.481001 0.750000 Bi\n0.426942 0.853885 0.250000 Bi\n0.755577 0.221949 0.128937 O\n0.032748 0.837752 0.123904 O\n0.244423 0.778050 0.871063 O\n0.092764 0.509606 0.372085 O\n0.533627 0.778050 0.628937 O\n0.194994 0.162247 0.623904 O\n0.583158 0.490393 0.872085 O\n0.416842 0.509606 0.127916 O\n0.805006 0.837752 0.376096 O\n0.466373 0.221949 0.371063 O\n0.907236 0.490393 0.627915 O\n0.967252 0.162247 0.876096 O\n",
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"density": 6.304838486472249,
"density_atomic": 0.08410663975725312,
"volume": 285.3520253486326,
"volume_molar": 7.1601252616689735,
"formula_full": "Li8 Bi4 O12",
"formula_reduced": "Li2BiO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.4885874666666663,
"spacegroup": 15
},
{
"id": "jvasp-55275",
"created_at": "2022-09-04T14:38:10.621719Z",
"updated_at": "2022-09-04T14:38:10.621742Z",
"structure_string": "Sr12 Ga2 N10\n1.0\n3.341383 -5.787447 0.000000\n3.341383 5.787447 -0.000000\n-0.000000 0.000000 13.022189\nSr Ga N\n12 2 10\ndirect\n0.594213 0.594213 0.876166 Sr\n0.594213 0.594213 0.623834 Sr\n-0.000000 0.405786 0.623834 Sr\n-0.000000 0.594214 0.123834 Sr\n0.405786 0.405786 0.123834 Sr\n0.594214 -0.000000 0.376166 Sr\n0.594214 -0.000000 0.123834 Sr\n0.405786 -0.000000 0.623834 Sr\n-0.000000 0.594214 0.376166 Sr\n-0.000000 0.405786 0.876166 Sr\n0.405786 -0.000000 0.876166 Sr\n0.405786 0.405786 0.376166 Sr\n0.000000 0.000000 0.750000 Ga\n0.000000 0.000000 0.250000 Ga\n0.666667 0.333332 0.000000 N\n0.286311 -0.000000 0.250000 N\n0.333332 0.666667 0.000000 N\n0.286310 0.286310 0.750000 N\n0.713689 0.713689 0.250000 N\n-0.000000 0.286311 0.250000 N\n0.713689 -0.000001 0.750000 N\n0.666667 0.333332 0.500000 N\n-0.000001 0.713689 0.750000 N\n0.333332 0.666667 0.500000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sr",
"Ga",
"N"
],
"chemical_system": "Ga-N-Sr",
"density": 4.388181088239101,
"density_atomic": 0.0476523108531313,
"volume": 503.64818768118414,
"volume_molar": 12.63766783222912,
"formula_full": "Sr12 Ga2 N10",
"formula_reduced": "Sr6GaN5",
"formula_anonymous": "AB5C6",
"energy_above_hull": 2.165834702916666,
"spacegroup": 193
}
]
}