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{
"id": "jvasp-104155",
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"structure_string": "H8 C14 S4 O2\n1.0\n4.541201 -0.053678 -0.682651\n-0.695959 7.288022 -1.614742\n0.148057 -0.002121 9.980312\nH C S O\n8 14 4 2\ndirect\n0.632228 0.848090 0.829203 H\n0.132230 0.348091 0.329203 H\n0.313435 0.580644 0.252161 H\n0.813435 0.080644 0.752161 H\n0.579852 0.782576 0.112444 H\n0.079853 0.282577 0.612444 H\n0.358693 0.663280 0.751694 H\n0.858693 0.163280 0.251694 H\n0.696035 0.686363 0.624613 C\n0.196035 0.186364 0.124614 C\n0.254294 0.081020 0.347337 C\n0.754295 0.581020 0.847337 C\n0.097108 0.206641 0.264992 C\n0.597108 0.706641 0.764992 C\n0.851864 0.837865 0.590006 C\n0.111118 0.029468 0.460084 C\n0.611118 0.529468 0.960083 C\n0.031658 0.134241 0.579503 C\n0.531658 0.634241 0.079504 C\n0.889723 0.024967 0.654684 C\n0.389724 0.524968 0.154684 C\n0.351864 0.337865 0.090006 C\n0.508048 0.298304 0.938057 S\n0.008048 0.798304 0.438058 S\n0.627610 0.482869 0.513945 S\n0.127609 0.982869 0.013945 S\n0.975299 0.509428 0.815245 O\n0.475300 0.009427 0.315245 O\n",
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{
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.738766 0.000000 0.000000\n0.000000 4.984824 0.000000\n0.000000 0.000000 10.564694\nLi Mn P O\n4 4 4 16\ndirect\n-0.009767 0.590328 0.052643 Li\n0.490234 0.090328 0.447357 Li\n-0.009767 0.909671 0.552642 Li\n0.490234 0.409672 0.947357 Li\n0.990132 -0.029076 0.234579 Mn\n0.490132 0.470924 0.265421 Mn\n0.990132 0.529075 0.734579 Mn\n0.490132 0.029076 0.765421 Mn\n0.990134 0.112341 0.916883 P\n0.490134 0.612341 0.583116 P\n0.990134 0.387658 0.416883 P\n0.490134 0.887658 0.083117 P\n0.705528 0.749041 0.651702 O\n0.274739 0.749028 0.651708 O\n0.774739 0.249028 0.848292 O\n0.205528 0.249041 0.848297 O\n0.490129 0.307720 0.601397 O\n0.490126 0.701238 0.443761 O\n0.990127 0.298761 0.556238 O\n0.490129 0.192280 0.101397 O\n0.705528 0.750958 0.151703 O\n0.274739 0.750971 0.151708 O\n0.774739 0.250971 0.348292 O\n0.205528 0.250959 0.348297 O\n0.990129 0.807720 0.898603 O\n0.490126 0.798761 0.943761 O\n0.990129 0.692279 0.398603 O\n0.990127 0.201239 0.056238 O\n",
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],
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"formula_full": "Li4 Mn4 P4 O16",
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{
"id": "jvasp-42513",
"created_at": "2022-09-04T14:37:00.460885Z",
"updated_at": "2022-09-04T14:37:00.460911Z",
"structure_string": "Li4 Co8 O4 F12\n1.0\n0.000000 6.111826 -0.000236\n5.854989 0.000000 0.000000\n0.000000 -0.000361 -8.560499\nLi Co O F\n4 8 4 12\ndirect\n0.027184 0.000000 0.976134 Li\n0.989247 0.500000 0.763976 Li\n0.489246 0.500000 0.486029 Li\n0.527184 0.000000 0.273870 Li\n0.503399 0.258163 0.884671 Co\n0.503399 0.741837 0.884671 Co\n0.771283 0.000000 0.610695 Co\n0.271280 0.000000 0.639310 Co\n0.003398 0.741839 0.365334 Co\n0.003398 0.258161 0.365334 Co\n0.707332 0.500000 0.096680 Co\n0.207335 0.500000 0.153323 Co\n0.805466 0.000000 0.388168 O\n0.217292 0.500000 0.376834 O\n0.717291 0.500000 0.873172 O\n0.305465 0.000000 0.861835 O\n0.763056 0.000000 0.853251 F\n0.235406 0.500000 0.908309 F\n0.021737 0.754407 0.629419 F\n0.021737 0.245593 0.629419 F\n0.521738 0.245595 0.620585 F\n0.521738 0.754405 0.620585 F\n0.735406 0.500000 0.341696 F\n0.263055 0.000000 0.396754 F\n0.466738 0.747912 0.137096 F\n0.466738 0.252088 0.137096 F\n0.966737 0.252087 0.112909 F\n0.966737 0.747913 0.112909 F\n",
"nsites": 28,
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{
"id": "jvasp-101920",
"created_at": "2022-09-04T14:36:53.350117Z",
"updated_at": "2022-09-04T14:36:53.350127Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n3.920133 0.237120 0.450905\n1.440848 4.475336 0.343462\n-0.030247 0.003762 13.198553\nZn H C O\n1 14 9 4\ndirect\n0.817327 0.804785 0.826163 Zn\n0.639420 0.161092 0.394211 H\n0.820101 0.705494 0.122721 H\n0.225849 0.696502 0.168876 H\n0.578199 0.675876 0.314093 H\n0.004266 0.637427 0.354260 H\n0.067410 0.118967 0.433154 H\n0.335023 0.616973 0.503892 H\n0.170800 0.236837 0.022802 H\n0.582931 0.217104 0.068923 H\n0.888291 0.202989 0.210542 H\n0.312113 0.171155 0.250212 H\n0.430126 0.081859 0.576025 H\n0.848339 0.052177 0.616101 H\n0.763567 0.580451 0.542406 H\n0.358131 0.580351 0.961402 C\n0.311529 0.375022 0.050846 C\n0.089312 0.550371 0.144303 C\n0.041614 0.337983 0.233358 C\n0.608400 0.450638 0.517277 C\n0.797364 0.290713 0.418223 C\n0.577607 0.218861 0.601394 C\n0.375310 0.344627 0.702202 C\n0.847548 0.506364 0.330556 C\n0.089759 0.825917 0.941444 O\n0.423675 0.174597 0.782812 O\n0.142684 0.619277 0.702320 O\n0.665606 0.498280 0.908442 O\n",
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"formula_full": "Zn1 H14 C9 O4",
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},
{
"id": "jvasp-44478",
"created_at": "2022-09-04T14:36:50.954509Z",
"updated_at": "2022-09-04T14:36:50.954526Z",
"structure_string": "Li4 Mn6 Sn2 O16\n1.0\n5.760442 0.000070 0.000594\n-2.880159 4.988583 -0.001188\n-0.001033 0.001790 9.715216\nLi Mn Sn O\n4 6 2 16\ndirect\n0.333307 0.666651 0.897913 Li\n0.999943 -0.000010 0.994328 Li\n0.000057 0.000047 0.494328 Li\n0.666693 0.333345 0.397912 Li\n0.830096 0.660219 0.714960 Mn\n0.339791 0.169903 0.714973 Mn\n0.830101 0.169899 0.714968 Mn\n0.169899 0.339797 0.214968 Mn\n0.169904 0.830124 0.214960 Mn\n0.660208 0.830112 0.214973 Mn\n0.333341 0.666686 0.491782 Sn\n0.666659 0.333346 0.991782 Sn\n0.313303 0.156667 0.102562 O\n0.843325 0.686678 0.102579 O\n0.666660 0.333334 0.608041 O\n0.514606 0.029210 0.832676 O\n0.514599 0.485412 0.832668 O\n0.686697 0.843364 0.602562 O\n0.485394 0.514605 0.332676 O\n0.029212 0.514618 0.332672 O\n0.156676 0.313355 0.602582 O\n-0.000011 -0.000003 0.811215 O\n0.000011 0.000008 0.311215 O\n0.333340 0.666675 0.108041 O\n0.970787 0.485405 0.832671 O\n0.156674 0.843351 0.602579 O\n0.485401 0.970813 0.332667 O\n0.843324 0.156679 0.102582 O\n",
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"formula_full": "Li4 Mn6 Sn2 O16",
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{
"id": "jvasp-27516",
"created_at": "2022-09-04T14:37:00.578898Z",
"updated_at": "2022-09-04T14:37:00.578923Z",
"structure_string": "Na12 Sb4 O12\n1.0\n7.782202 -0.000000 -2.751424\n-3.891101 6.739585 -2.751424\n0.000000 0.000000 8.254272\nNa Sb O\n12 4 12\ndirect\n0.243904 0.724030 0.724030 Na\n0.000000 0.275971 0.519874 Na\n0.480126 0.480126 0.756097 Na\n0.275971 0.519875 0.000001 Na\n0.519874 0.275971 0.000000 Na\n0.000000 0.519875 0.275971 Na\n0.756096 0.480126 0.480126 Na\n0.480126 0.756097 0.480126 Na\n0.519874 0.000000 0.275971 Na\n0.275971 0.000000 0.519874 Na\n0.724029 0.243904 0.724030 Na\n0.724029 0.724030 0.243904 Na\n0.711943 0.000000 0.000000 Sb\n0.000000 0.000000 0.711943 Sb\n0.000000 0.711944 0.000001 Sb\n0.288057 0.288057 0.288057 Sb\n0.518954 0.000000 0.777825 O\n0.222176 0.741131 0.222176 O\n0.741131 0.222176 0.222176 O\n0.777824 0.000000 0.518955 O\n0.000000 0.777825 0.518955 O\n0.222175 0.222176 0.741131 O\n0.777825 0.518955 0.000001 O\n0.518955 0.777825 0.000001 O\n0.000000 0.518955 0.777825 O\n0.258869 0.481046 0.481046 O\n0.481046 0.258869 0.481046 O\n0.481046 0.481046 0.258870 O\n",
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"formula_full": "Na12 Sb4 O12",
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"spacegroup": 217
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{
"id": "jvasp-43896",
"created_at": "2022-09-04T14:36:50.834265Z",
"updated_at": "2022-09-04T14:36:50.834288Z",
"structure_string": "Na12 Co4 O12\n1.0\n0.000000 3.972560 0.004073\n10.944977 0.000000 0.000000\n0.000000 -2.063470 -9.922612\nNa Co O\n12 4 12\ndirect\n0.098247 0.430331 0.634857 Na\n0.278462 0.987628 0.617470 Na\n0.493965 0.231108 0.977261 Na\n0.098247 0.069669 0.134857 Na\n0.278462 0.512372 0.117470 Na\n0.506035 0.731108 0.522739 Na\n0.493965 0.268892 0.477261 Na\n0.721538 0.487628 0.882530 Na\n0.901753 0.930332 0.865143 Na\n0.506035 0.768893 0.022739 Na\n0.721538 0.012372 0.382530 Na\n0.901753 0.569669 0.365143 Na\n0.810277 0.308370 0.244037 Co\n0.810277 0.191630 0.744037 Co\n0.189723 0.808370 0.255963 Co\n0.189723 0.691630 0.755963 Co\n0.033856 0.637872 0.589309 O\n0.229974 0.594009 0.899788 O\n0.033856 0.862128 0.089309 O\n0.361550 0.842360 0.785995 O\n0.229974 0.905991 0.399788 O\n0.361550 0.657640 0.285995 O\n0.638450 0.342360 0.714005 O\n0.770026 0.094009 0.600212 O\n0.638450 0.157640 0.214005 O\n0.966144 0.137872 0.910691 O\n0.770026 0.405991 0.100212 O\n0.966144 0.362128 0.410691 O\n",
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{
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"created_at": "2022-09-04T14:36:50.326436Z",
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"structure_string": "Li4 Si4 Bi4 O16\n1.0\n0.000000 5.719488 0.113397\n6.500173 0.000000 0.000000\n0.000000 -5.019710 -10.172592\nLi Si Bi O\n4 4 4 16\ndirect\n0.408363 0.363443 0.548616 Li\n0.591637 0.863442 0.951383 Li\n0.408363 0.136557 0.048616 Li\n0.591637 0.636557 0.451383 Li\n0.202230 0.694764 0.638930 Si\n0.202230 0.805235 0.138930 Si\n0.797770 0.194764 0.861069 Si\n0.797770 0.305235 0.361069 Si\n0.968839 0.335783 0.141046 Bi\n0.968839 0.164216 0.641046 Bi\n0.031161 0.835783 0.358954 Bi\n0.031161 0.664216 0.858954 Bi\n0.690383 0.163754 0.226248 O\n0.837897 0.531421 0.309461 O\n0.640219 0.315448 0.453044 O\n0.690382 0.336246 0.726248 O\n0.837897 0.968578 0.809461 O\n0.359781 0.815447 0.046956 O\n0.640219 0.184552 0.953044 O\n0.087971 0.199547 0.467259 O\n0.309617 0.663754 0.273752 O\n0.359781 0.684552 0.546956 O\n0.162103 0.468578 0.690538 O\n0.309617 0.836246 0.773752 O\n0.912029 0.800452 0.532741 O\n0.087971 0.300453 0.967259 O\n0.162103 0.031421 0.190538 O\n0.912029 0.699547 0.032741 O\n",
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{
"id": "jvasp-101921",
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"structure_string": "Zn1 H14 C9 O4\n1.0\n3.899228 -0.239244 -0.615282\n-1.484146 4.478910 0.058180\n-0.407759 0.233082 13.338079\nZn H C O\n1 14 9 4\ndirect\n0.295100 0.757731 0.172341 Zn\n0.901265 0.114466 0.604139 H\n0.995165 0.659410 0.875634 H\n0.543417 0.650788 0.829458 H\n0.045566 0.629418 0.684227 H\n0.579715 0.592161 0.644030 H\n0.434872 0.073917 0.565044 H\n0.098629 0.570136 0.494494 H\n0.743698 0.190873 0.975550 H\n0.285590 0.171482 0.929408 H\n0.837401 0.156960 0.787824 H\n0.374224 0.125901 0.748057 H\n-0.072270 0.034478 0.422513 H\n0.470562 0.007186 0.381976 H\n0.632080 0.535028 0.455777 H\n0.618775 0.534185 0.037010 C\n0.575281 0.329192 0.947513 C\n0.704126 0.504552 0.854044 C\n0.661939 0.292292 0.764958 C\n0.811324 0.404578 0.481011 C\n0.720456 0.244848 0.580063 C\n0.756774 0.172694 0.396928 C\n0.860029 0.297952 0.296210 C\n0.759261 0.460553 0.667747 C\n0.907479 0.779528 0.057008 O\n0.732167 0.127565 0.215699 O\n0.092756 0.572476 0.296096 O\n0.364469 0.451924 0.090021 O\n",
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{
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"created_at": "2022-09-04T14:36:43.941775Z",
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"structure_string": "P16 S12\n1.0\n6.454982 0.000000 0.000000\n0.000000 9.717414 0.000000\n0.000000 0.000000 10.906181\nP S\n16 12\ndirect\n0.274015 0.367732 0.930652 P\n0.274015 0.132267 0.930652 P\n0.774015 0.867732 0.569348 P\n0.725984 0.632267 0.069348 P\n0.893789 0.750000 0.919772 P\n0.393789 0.250000 0.580227 P\n0.106210 0.250000 0.080228 P\n0.606210 0.750000 0.419772 P\n0.225984 0.367732 0.430652 P\n0.676317 0.250000 0.323885 P\n0.823682 0.250000 0.823885 P\n0.323682 0.750000 0.676115 P\n0.225984 0.132267 0.430652 P\n0.725984 0.867732 0.069348 P\n0.774015 0.632267 0.569348 P\n0.176317 0.750000 0.176115 P\n0.705172 0.250000 0.518496 S\n0.205173 0.750000 0.981504 S\n0.535691 0.917014 0.695821 S\n0.035691 0.082986 0.804179 S\n0.464309 0.082986 0.304179 S\n0.535691 0.582986 0.695821 S\n0.035691 0.417014 0.804179 S\n0.964309 0.917014 0.195821 S\n0.464309 0.417014 0.304179 S\n0.794827 0.250000 0.018496 S\n0.964309 0.582986 0.195821 S\n0.294827 0.750000 0.481504 S\n",
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