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{
"id": "jvasp-44646",
"created_at": "2022-09-04T14:38:09.049029Z",
"updated_at": "2022-09-04T14:38:09.049060Z",
"structure_string": "K4 Cr2 P2 C2 O14\n1.0\n0.000000 5.500074 -0.035356\n6.612280 0.000000 0.000000\n0.000000 0.000968 -9.625883\nK Cr P C O\n4 2 2 2 14\ndirect\n0.244153 0.473264 0.244786 K\n0.244153 0.026736 0.244786 K\n0.755847 0.526736 0.755214 K\n0.755847 0.973264 0.755214 K\n0.773267 0.750000 0.356296 Cr\n0.226732 0.250000 0.643704 Cr\n0.722499 0.250000 0.432269 P\n0.277500 0.750000 0.567731 P\n0.725952 0.750000 0.103892 C\n0.274047 0.250000 0.896109 C\n0.454471 0.250000 0.804237 O\n0.229508 0.940816 0.658075 O\n0.229508 0.559184 0.658075 O\n0.892192 0.250000 0.560117 O\n0.550333 0.750000 0.520957 O\n0.449667 0.250000 0.479044 O\n0.936999 0.750000 0.167735 O\n0.770492 0.440816 0.341925 O\n0.770492 0.059184 0.341925 O\n0.545529 0.750000 0.195763 O\n0.063001 0.250000 0.832265 O\n0.302477 0.250000 0.023883 O\n0.107808 0.750000 0.439883 O\n0.697523 0.750000 0.976117 O\n",
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{
"id": "jvasp-19166",
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"updated_at": "2022-09-04T14:38:36.581577Z",
"structure_string": "Mg4 Ta4 Sn2 O16\n1.0\n-5.293614 0.001119 0.011148\n-0.000528 -6.029496 -0.001957\n0.328042 3.015201 10.409364\nMg Ta Sn O\n4 4 2 16\ndirect\n0.243480 0.870220 0.459740 Mg\n0.255517 0.410617 0.540244 Mg\n0.755563 0.128940 0.540204 Mg\n0.743519 0.588532 0.459697 Mg\n0.269018 0.042271 0.745441 Ta\n0.230009 0.296260 0.254564 Ta\n0.730030 0.956865 0.254503 Ta\n0.769045 0.702872 0.745382 Ta\n0.749517 0.305905 0.000525 Sn\n0.249543 0.693192 0.999411 Sn\n0.119803 0.157330 0.607010 O\n0.379257 0.550121 0.392948 O\n0.879237 0.841823 0.392941 O\n0.619783 0.449038 0.606989 O\n0.947291 0.301449 0.383170 O\n0.551835 0.918618 0.616898 O\n0.884498 0.547025 0.860215 O\n0.037280 0.999112 0.168334 O\n0.114549 0.452064 0.139710 O\n0.384167 0.313230 0.860286 O\n0.461561 0.831092 0.831609 O\n0.051768 0.697710 0.616780 O\n0.537513 0.168060 0.168343 O\n0.961793 0.000009 0.831627 O\n0.614872 0.685912 0.139659 O\n0.447210 0.080540 0.383048 O\n",
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"formula_full": "Mg4 Ta4 Sn2 O16",
"formula_reduced": "Mg2Ta2SnO8",
"formula_anonymous": "AB2C2D8",
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"spacegroup": 15
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{
"id": "jvasp-11512",
"created_at": "2022-09-04T14:36:32.468670Z",
"updated_at": "2022-09-04T14:36:32.468704Z",
"structure_string": "Ca2 Mn3 O8\n1.0\n4.746147 0.001931 -1.478803\n-0.859985 5.111207 -2.753408\n-0.001396 -0.000614 6.254321\nCa Mn O\n2 3 8\ndirect\n0.666569 0.724993 0.449984 Ca\n0.333429 0.275009 0.550016 Ca\n0.499999 0.999999 -0.000000 Mn\n0.999999 0.740774 0.000000 Mn\n0.999999 0.259226 0.000000 Mn\n0.041443 0.396617 0.793234 O\n0.958556 0.603383 0.206766 O\n0.097642 0.903056 0.806110 O\n0.902357 0.096945 0.193890 O\n0.391857 0.323343 0.201276 O\n0.391856 0.877934 0.201276 O\n0.608144 0.122066 0.798724 O\n0.608143 0.676658 0.798724 O\n",
"nsites": 13,
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"volume": 151.71173197536055,
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"formula_full": "Ca2 Mn3 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 12
},
{
"id": "jvasp-11703",
"created_at": "2022-09-04T14:38:06.746233Z",
"updated_at": "2022-09-04T14:38:06.746261Z",
"structure_string": "Ca2 Mn3 O8\n1.0\n4.746104 0.001988 -1.478684\n-0.860045 5.111562 -2.753599\n-0.001253 -0.000852 6.254269\nCa Mn O\n2 3 8\ndirect\n0.666545 0.724982 0.449963 Ca\n0.333455 0.275019 0.550038 Ca\n0.500001 0.999999 0.000000 Mn\n0.999999 0.740782 0.000001 Mn\n0.999998 0.259219 0.000001 Mn\n0.041439 0.396623 0.793248 O\n0.958562 0.603376 0.206753 O\n0.097648 0.903047 0.806093 O\n0.902353 0.096953 0.193907 O\n0.391857 0.323328 0.201277 O\n0.391858 0.877949 0.201277 O\n0.608144 0.122051 0.798724 O\n0.608145 0.676673 0.798724 O\n",
"nsites": 13,
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"density_atomic": 0.08568550611712716,
"volume": 151.71760766902335,
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"formula_full": "Ca2 Mn3 O8",
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"spacegroup": 12
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{
"id": "jvasp-17840",
"created_at": "2022-09-04T14:37:27.121365Z",
"updated_at": "2022-09-04T14:37:27.121392Z",
"structure_string": "U2 Sb2 As2\n1.0\n4.147325 0.000000 0.000000\n0.000000 4.147325 0.000000\n0.000000 -0.000000 8.445104\nU Sb As\n2 2 2\ndirect\n0.499999 0.000000 0.698115 U\n0.000000 0.499999 0.301885 U\n0.000000 0.000000 0.000000 Sb\n0.499999 0.499999 0.000000 Sb\n0.499999 0.000000 0.358435 As\n0.000000 0.499999 0.641564 As\n",
"nsites": 6,
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"elements": [
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],
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"volume": 145.25836164843736,
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"formula_full": "U2 Sb2 As2",
"formula_reduced": "USbAs",
"formula_anonymous": "ABC",
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"spacegroup": 129
},
{
"id": "jvasp-44376",
"created_at": "2022-09-04T14:36:37.103583Z",
"updated_at": "2022-09-04T14:36:37.103619Z",
"structure_string": "Li4 Fe6 Sb2 O16\n1.0\n5.706186 0.000146 0.000046\n-2.852962 4.941515 -0.000173\n-0.000116 0.000088 9.588293\nLi Fe Sb O\n4 6 2 16\ndirect\n0.333340 0.666682 0.899225 Li\n-0.000033 0.000040 0.992253 Li\n0.000018 -0.000010 0.492251 Li\n0.666662 0.333348 0.399223 Li\n0.826191 0.652329 0.715647 Fe\n0.347693 0.173835 0.715645 Fe\n0.826194 0.173835 0.715651 Fe\n0.173809 0.347686 0.215647 Fe\n0.173813 0.826188 0.215645 Fe\n0.652310 0.826189 0.215648 Fe\n0.333345 0.666672 0.493663 Sb\n0.666655 0.333356 0.993662 Sb\n0.316705 0.158387 0.100387 O\n0.841613 0.683303 0.100390 O\n0.666682 0.333326 0.605073 O\n0.515387 0.030710 0.836775 O\n0.515368 0.484667 0.836760 O\n0.683299 0.841637 0.600391 O\n0.484636 0.515364 0.336764 O\n0.030689 0.515377 0.336773 O\n0.158377 0.316720 0.600396 O\n0.000039 0.000001 0.805265 O\n-0.000018 0.000020 0.305262 O\n0.333308 0.666682 0.105073 O\n0.969308 0.484640 0.836784 O\n0.158385 0.841626 0.600411 O\n0.484623 0.969312 0.336774 O\n0.841605 0.158386 0.100411 O\n",
"nsites": 28,
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],
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"density_atomic": 0.10356291762449248,
"volume": 270.3670449062169,
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"formula_full": "Li4 Fe6 Sb2 O16",
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{
"id": "jvasp-1330",
"created_at": "2022-09-04T14:36:00.648388Z",
"updated_at": "2022-09-04T14:36:00.648424Z",
"structure_string": "Be2 C1\n1.0\n2.652906 0.000000 1.531656\n0.884302 2.501184 1.531656\n0.000000 0.000000 3.063313\nBe C\n2 1\ndirect\n0.250000 0.250000 0.250000 Be\n0.750001 0.749999 0.750001 Be\n0.000000 0.000000 0.000000 C\n",
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"elements": [
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"volume": 20.32632558476709,
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"formula_full": "Be2 C1",
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"spacegroup": 225
},
{
"id": "jvasp-120751",
"created_at": "2022-09-04T14:38:53.813824Z",
"updated_at": "2022-09-04T14:38:53.813845Z",
"structure_string": "Li2 Ni1 P4 O12\n1.0\n5.045424 0.254759 -0.565194\n-2.593958 5.943775 -2.142512\n0.121862 0.149052 7.060638\nLi Ni P O\n2 1 4 12\ndirect\n0.668284 0.727749 0.569452 Li\n0.331714 0.272250 0.430549 Li\n0.000000 0.000000 0.000000 Ni\n0.344903 0.797002 0.208220 P\n0.861640 0.420975 0.228583 P\n0.138358 0.579024 0.771418 P\n0.655094 0.202997 0.791781 P\n0.289947 0.997586 0.184782 O\n0.933180 0.336367 0.732462 O\n0.031844 0.267494 0.199250 O\n0.695845 0.438112 0.390901 O\n0.304153 0.561888 0.609099 O\n0.710051 0.002413 0.815218 O\n0.066818 0.663632 0.267538 O\n0.659666 0.362079 0.014796 O\n0.340332 0.637920 0.985205 O\n0.604657 0.836742 0.347970 O\n-0.031845 0.732505 0.800750 O\n0.395341 0.163257 0.652031 O\n",
"nsites": 19,
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"elements": [
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],
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"density_atomic": 0.08692507156504453,
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"spacegroup": 2
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{
"id": "jvasp-117686",
"created_at": "2022-09-04T14:38:53.207159Z",
"updated_at": "2022-09-04T14:38:53.207185Z",
"structure_string": "Ag1 B2\n1.0\n4.384879 0.000000 -0.003386\n0.000000 2.903912 0.000000\n0.002656 0.000000 3.155989\nAg B\n1 2\ndirect\n0.466678 0.000000 0.133279 Ag\n-0.033319 0.000000 -0.115884 B\n-0.033359 0.000000 0.382604 B\n",
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"volume": 40.18618951759873,
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"spacegroup": 47
},
{
"id": "jvasp-16162",
"created_at": "2022-09-04T14:36:48.838147Z",
"updated_at": "2022-09-04T14:36:48.838171Z",
"structure_string": "Sc3 Mn3 Si3\n1.0\n3.262792 -5.651322 0.000000\n3.262792 5.651322 -0.000000\n0.000000 0.000000 3.824163\nSc Mn Si\n3 3 3\ndirect\n0.582839 0.582839 0.500000 Sc\n-0.000000 0.417161 0.500000 Sc\n0.417161 -0.000000 0.500000 Sc\n0.769512 -0.000000 0.000000 Mn\n-0.000000 0.769512 0.000000 Mn\n0.230488 0.230488 0.000000 Mn\n0.000000 0.000000 0.500000 Si\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n",
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},
{
"id": "jvasp-29340",
"created_at": "2022-09-04T14:37:05.490295Z",
"updated_at": "2022-09-04T14:37:05.490312Z",
"structure_string": "Zn3 As2 H16 O16\n1.0\n4.589908 -0.980596 -1.472747\n-2.960169 9.073259 -0.933250\n-1.292261 1.353176 9.405137\nZn As H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.622666 0.377334 Zn\n0.000000 0.377334 0.622666 Zn\n0.749517 0.688696 0.688696 As\n0.250484 0.311304 0.311304 As\n0.399614 0.794960 -0.006640 H\n0.600386 0.006639 0.205039 H\n0.988339 0.490455 0.183208 H\n0.011662 0.816792 0.509545 H\n0.011662 0.509545 0.816792 H\n0.988339 0.183208 0.490455 H\n0.466074 0.891048 0.505277 H\n0.399614 -0.006639 0.794961 H\n0.466074 0.505277 0.891048 H\n0.533926 0.108953 0.494723 H\n0.678037 0.720769 0.079524 H\n0.321963 0.920475 0.279230 H\n0.533926 0.494723 0.108952 H\n0.600386 0.205039 0.006639 H\n0.678037 0.079525 0.720770 H\n0.321964 0.279231 0.920476 H\n0.228445 0.855787 0.424288 O\n0.020824 0.839477 0.839477 O\n0.979177 0.160523 0.160523 O\n0.309811 0.610450 0.610450 O\n0.690189 0.389550 0.389550 O\n0.784953 0.516692 0.743074 O\n0.215047 0.256926 0.483308 O\n0.215047 0.483308 0.256926 O\n0.784953 0.743074 0.516692 O\n0.360245 0.958994 0.185051 O\n0.639756 0.814949 0.041005 O\n0.639756 0.041006 0.814950 O\n0.360246 0.185051 0.958995 O\n0.228445 0.424289 0.855787 O\n0.771555 0.575712 0.144213 O\n0.771556 0.144213 0.575712 O\n",
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},
{
"id": "jvasp-112782",
"created_at": "2022-09-04T14:38:42.456118Z",
"updated_at": "2022-09-04T14:38:42.456146Z",
"structure_string": "Mn4 As4 O16\n1.0\n4.929864 0.000002 -0.000006\n-0.000003 5.936144 -0.000176\n0.000016 -0.000299 10.153648\nMn As O\n4 4 16\ndirect\n0.564447 0.249989 0.772907 Mn\n0.064447 0.750010 0.727092 Mn\n0.935554 0.249992 0.272907 Mn\n0.435555 0.750007 0.227092 Mn\n0.402177 0.250011 0.089744 As\n0.097820 0.250020 0.589745 As\n0.902175 0.749988 0.410255 As\n0.597820 0.749978 0.910255 As\n0.736565 0.530240 0.328319 O\n0.763431 0.530225 0.828321 O\n0.263432 0.469774 0.671679 O\n0.236566 0.469758 0.171680 O\n0.263461 0.030313 0.671692 O\n0.236545 0.030300 0.171689 O\n0.253422 0.750006 0.888728 O\n0.661944 0.750002 0.075867 O\n0.753421 0.249992 0.611272 O\n0.746581 0.249991 0.111271 O\n0.736544 0.969700 0.328310 O\n0.838057 0.750007 0.575867 O\n0.338057 0.249991 0.924132 O\n0.161944 0.249997 0.424132 O\n0.246581 0.750008 0.388727 O\n0.763461 0.969686 0.828307 O\n",
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}
]
}