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{
"id": "jvasp-42458",
"created_at": "2022-09-04T14:37:29.518014Z",
"updated_at": "2022-09-04T14:37:29.518042Z",
"structure_string": "Li3 V6 O9 F9\n1.0\n4.996811 -0.024065 0.001560\n2.339293 4.423479 -0.002597\n0.628263 0.187146 13.324195\nLi V O F\n3 6 9 9\ndirect\n0.647994 0.674062 0.884384 Li\n0.964061 0.030852 0.217285 Li\n0.314336 0.355453 0.551901 Li\n0.673287 0.685690 0.670285 V\n0.625360 0.681337 0.157952 V\n0.025717 0.973870 0.001841 V\n0.367761 0.297926 0.825479 V\n0.318286 0.377580 0.337528 V\n0.016570 0.987783 0.492802 V\n0.088237 0.265700 0.421617 O\n0.270536 0.058771 0.913787 O\n0.261865 0.681125 0.415268 O\n0.327393 0.734475 0.082383 O\n0.433613 0.582610 0.756124 O\n0.602785 0.394164 0.248537 O\n0.613216 0.993264 0.750105 O\n0.749676 0.910071 0.085011 O\n0.937938 0.727683 0.581246 O\n0.014384 0.378612 0.746690 F\n0.949593 0.321338 0.088700 F\n0.690223 0.344298 0.579015 F\n0.346880 0.013450 0.246619 F\n0.662580 0.294656 0.922526 F\n0.325420 0.974218 0.587875 F\n0.662084 0.067056 0.416149 F\n0.028418 0.665222 0.911040 F\n0.983050 0.648186 0.253689 F\n",
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{
"id": "jvasp-112769",
"created_at": "2022-09-04T14:38:42.296104Z",
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"structure_string": "Li2 Fe2 P4 H3 O16\n1.0\n4.798979 -0.018903 -1.143089\n0.262958 7.983408 -0.070326\n0.050736 -0.023833 7.237605\nLi Fe P H O\n2 2 4 3 16\ndirect\n0.360981 0.850538 0.828084 Li\n0.628958 0.149550 0.173478 Li\n0.498308 0.501767 0.001640 Fe\n-0.001690 0.997479 0.496558 Fe\n0.120774 0.341036 0.265086 P\n0.371383 0.849193 0.236623 P\n0.626663 0.152799 0.754314 P\n0.875078 0.659289 0.735654 P\n0.963893 0.014926 0.985112 H\n0.330303 0.396523 0.571029 H\n0.661046 0.604368 0.430182 H\n0.652973 0.682575 0.854460 O\n0.845583 0.165085 0.629941 O\n0.761645 0.554274 0.554543 O\n0.610998 0.962703 0.332625 O\n0.481427 0.668076 0.216783 O\n0.770214 0.079430 0.955175 O\n0.345220 0.319306 0.148177 O\n0.158488 0.834574 0.369487 O\n0.516345 0.330117 0.784627 O\n0.392564 0.034856 0.668349 O\n0.229224 0.446170 0.446934 O\n0.861819 0.429231 0.147968 O\n0.134531 0.569895 0.851242 O\n0.958565 0.836395 0.680983 O\n0.232137 0.924802 0.044771 O\n0.038751 0.163085 0.318165 O\n",
"nsites": 27,
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"density_atomic": 0.09719684620178273,
"volume": 277.78679098236813,
"volume_molar": 6.195819098387109,
"formula_full": "Li2 Fe2 P4 H3 O16",
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{
"id": "jvasp-55389",
"created_at": "2022-09-04T14:38:35.121392Z",
"updated_at": "2022-09-04T14:38:35.121404Z",
"structure_string": "Ca4 Al6 W1 O16\n1.0\n7.692025 -0.000000 -2.719542\n-3.846012 6.661488 -2.719542\n0.000000 0.000000 8.158624\nCa Al W O\n4 6 1 16\ndirect\n0.497832 0.497832 0.497832 Ca\n-0.000000 -0.000000 0.502168 Ca\n0.502168 0.000000 0.000000 Ca\n0.000000 0.502168 0.000000 Ca\n0.250000 0.500000 0.750000 Al\n0.500000 0.250000 0.750000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.750000 0.250000 Al\n0.750000 0.500000 0.250000 Al\n0.000000 0.000000 0.000000 W\n0.606787 0.305884 0.606787 O\n-0.000000 -0.000000 0.220394 O\n0.300903 0.694116 0.300903 O\n0.779606 0.779607 0.779606 O\n0.694116 0.300903 0.300903 O\n0.000000 0.393213 0.699097 O\n0.699097 -0.000000 0.393213 O\n0.393213 -0.000000 0.699097 O\n0.699097 0.393213 0.000000 O\n0.300903 0.300903 0.694116 O\n0.000000 0.699097 0.393213 O\n0.393213 0.699097 0.000000 O\n0.606787 0.606787 0.305884 O\n0.305884 0.606787 0.606787 O\n0.220394 0.000000 0.000000 O\n0.000000 0.220394 0.000000 O\n",
"nsites": 27,
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"elements": [
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],
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"formula_full": "Ca4 Al6 W1 O16",
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{
"id": "jvasp-112623",
"created_at": "2022-09-04T14:38:41.872978Z",
"updated_at": "2022-09-04T14:38:41.872993Z",
"structure_string": "Ti1 Nb6 Tl2 O18\n1.0\n7.662107 -0.003401 0.009056\n3.833983 6.633889 0.009056\n-0.009861 -0.005687 8.299046\nTi Nb Tl O\n1 6 2 18\ndirect\n0.997173 0.002827 0.500001 Ti\n0.332308 0.835253 0.847313 Nb\n0.829631 0.337928 0.847307 Nb\n0.829627 0.835251 0.847306 Nb\n0.662072 0.170370 0.152694 Nb\n0.164747 0.667692 0.152689 Nb\n0.164748 0.170373 0.152695 Nb\n0.330509 0.336071 0.713494 Tl\n0.663929 0.669491 0.286508 Tl\n0.756572 0.123113 0.363814 O\n0.283759 0.859529 0.102180 O\n0.140482 0.146124 0.897808 O\n0.140471 0.716241 0.897822 O\n0.710622 0.146099 0.897804 O\n0.117492 0.123087 0.363802 O\n0.117465 0.762260 0.363786 O\n0.876913 0.882508 0.636200 O\n0.446616 0.103949 0.160765 O\n0.237740 0.882535 0.636216 O\n0.446611 0.452243 0.160790 O\n0.853900 0.289378 0.102197 O\n0.098298 0.452255 0.160851 O\n0.547758 0.553389 0.839211 O\n0.547745 0.901702 0.839151 O\n0.896051 0.553384 0.839236 O\n0.876888 0.243428 0.636188 O\n0.853875 0.859518 0.102193 O\n",
"nsites": 27,
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],
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"density_atomic": 0.06398924270810599,
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"formula_full": "Ti1 Nb6 Tl2 O18",
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"formula_anonymous": "AB2C6D18",
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{
"id": "jvasp-112642",
"created_at": "2022-09-04T14:38:42.670951Z",
"updated_at": "2022-09-04T14:38:42.670971Z",
"structure_string": "Sr4 Al6 Mo1 O16\n1.0\n7.740985 0.003553 -2.817165\n-3.794571 6.747154 -2.817165\n-0.002077 -0.003553 8.237673\nSr Al Mo O\n4 6 1 16\ndirect\n0.491622 0.991622 0.983244 Sr\n0.008377 0.991622 0.499999 Sr\n0.008377 0.508377 0.016754 Sr\n0.491622 0.508377 0.499999 Sr\n0.747593 0.495715 0.251876 Al\n0.250000 0.750000 0.499999 Al\n0.504284 0.756161 0.251876 Al\n0.749999 0.250000 0.499999 Al\n0.504284 0.252406 0.748122 Al\n0.243838 0.495716 0.748122 Al\n0.000000 0.000000 0.000000 Mo\n0.338003 0.661996 -0.000001 O\n0.045364 0.891842 0.153519 O\n0.108157 0.954636 0.846479 O\n0.338003 0.338004 0.676006 O\n0.668064 0.333301 0.334762 O\n0.348790 0.695007 0.346215 O\n0.997424 0.651209 0.346214 O\n0.661996 0.338003 -0.000001 O\n0.661996 0.661996 0.323991 O\n0.998538 0.333301 0.665235 O\n0.348790 0.002575 0.653783 O\n0.108157 0.261677 0.153520 O\n0.304992 0.651209 0.653783 O\n0.666698 0.001461 0.334762 O\n0.666698 0.331935 0.665236 O\n0.738322 0.891842 0.846478 O\n",
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"formula_full": "Sr4 Al6 Mo1 O16",
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{
"id": "jvasp-116565",
"created_at": "2022-09-04T14:38:42.158129Z",
"updated_at": "2022-09-04T14:38:42.158162Z",
"structure_string": "Li3 Mg3 Al3 F18\n1.0\n8.355380 0.000000 0.000000\n-4.177691 7.235971 0.000000\n-0.000000 -0.000000 4.525287\nLi Mg Al F\n3 3 3 18\ndirect\n0.297321 0.297321 0.500000 Li\n0.000000 0.702679 0.500000 Li\n0.702679 -0.000000 0.500000 Li\n0.640081 0.640081 -0.000000 Mg\n0.000000 0.359919 -0.000000 Mg\n0.359919 -0.000000 -0.000000 Mg\n0.333333 0.666667 0.495330 Al\n0.666667 0.333333 0.504670 Al\n0.000000 0.000000 0.000000 Al\n0.575453 0.126268 0.734167 F\n0.760057 0.541194 0.277354 F\n0.541194 0.760057 0.722647 F\n0.239943 0.781138 0.722647 F\n0.218862 0.458806 0.722647 F\n0.873732 0.449185 0.734167 F\n0.550815 0.424547 0.734167 F\n0.126268 0.575453 0.265833 F\n0.904085 0.114344 0.778921 F\n0.449185 0.873731 0.265833 F\n0.210259 0.095915 0.778921 F\n0.781138 0.239943 0.277354 F\n0.885656 0.789741 0.778921 F\n0.789741 0.885655 0.221080 F\n0.114345 0.904085 0.221080 F\n0.095915 0.210259 0.221080 F\n0.424547 0.550815 0.265833 F\n0.458806 0.218862 0.277354 F\n",
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"formula_full": "Li3 Mg3 Al3 F18",
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{
"id": "jvasp-98284",
"created_at": "2022-09-04T14:35:41.307892Z",
"updated_at": "2022-09-04T14:35:41.307919Z",
"structure_string": "Ce2 Al16 Pt9\n1.0\n4.084155 -0.000000 0.781497\n1.220610 10.078960 4.683792\n-0.022599 -0.021782 11.180888\nCe Al Pt\n2 16 9\ndirect\n0.772977 0.227024 0.227024 Ce\n0.227024 0.772976 0.772976 Ce\n0.413026 0.086975 0.086975 Al\n0.609247 0.508849 0.272657 Al\n0.078687 0.750022 0.092604 Al\n0.921314 0.907396 0.249978 Al\n0.390753 0.491151 0.727343 Al\n-0.000000 0.611433 0.388567 Al\n-0.000000 0.388568 0.611433 Al\n0.203870 0.104316 0.487945 Al\n0.796131 0.895684 0.512055 Al\n0.390753 0.727343 0.491151 Al\n0.586975 0.913026 0.913025 Al\n0.921314 0.249978 0.907397 Al\n0.796131 0.512055 0.895685 Al\n0.078687 0.092604 0.750022 Al\n0.609247 0.272657 0.508849 Al\n0.203870 0.487945 0.104316 Al\n0.660321 0.654873 0.024487 Pt\n0.000000 0.000000 0.000000 Pt\n0.126632 0.373368 0.373368 Pt\n0.500000 0.742094 0.257906 Pt\n0.873368 0.626632 0.626632 Pt\n0.660320 0.024487 0.654874 Pt\n0.339680 0.345127 0.975513 Pt\n0.500000 0.257906 0.742094 Pt\n0.339680 0.975513 0.345127 Pt\n",
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"spacegroup": 71
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{
"id": "jvasp-29935",
"created_at": "2022-09-04T14:38:12.068345Z",
"updated_at": "2022-09-04T14:38:12.068371Z",
"structure_string": "Cd9 I18\n1.0\n4.287344 -0.000000 -0.000000\n-2.143672 3.712949 -0.000000\n-0.000000 -0.000000 61.889402\nCd I\n9 18\ndirect\n0.333333 0.666667 0.916665 Cd\n0.333333 0.666667 0.583321 Cd\n0.000000 0.000000 0.138907 Cd\n0.333333 0.666667 0.694440 Cd\n0.333333 0.666667 0.250003 Cd\n0.333333 0.666667 0.027771 Cd\n0.333333 0.666667 0.805572 Cd\n0.333333 0.666667 0.361096 Cd\n0.333333 0.666667 0.472233 Cd\n0.666667 0.333333 0.055796 I\n-0.000000 -0.000000 -0.000231 I\n0.000000 0.000000 0.333088 I\n0.666667 0.333333 0.944677 I\n0.666667 0.333333 0.389110 I\n0.000000 0.000000 0.555314 I\n0.333333 0.666667 0.110908 I\n0.666667 0.333333 0.611333 I\n0.000000 0.000000 0.444223 I\n0.666667 0.333333 0.833584 I\n0.000000 0.000000 0.666432 I\n0.666667 0.333333 0.500245 I\n0.000000 0.000000 0.777562 I\n0.666667 0.333333 0.722454 I\n0.666667 0.333333 0.278014 I\n0.000000 0.000000 0.221998 I\n0.666667 0.333333 0.166928 I\n0.000000 0.000000 0.888656 I\n",
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],
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{
"id": "jvasp-34408",
"created_at": "2022-09-04T14:38:06.040376Z",
"updated_at": "2022-09-04T14:38:06.040409Z",
"structure_string": "Na3 Mn3 Cr3 F18\n1.0\n4.529391 -7.845135 -0.000000\n4.529391 7.845135 0.000000\n0.000000 -0.000000 4.955161\nNa Mn Cr F\n3 3 3 18\ndirect\n0.368027 -0.000000 0.000000 Na\n0.631973 0.631973 0.000000 Na\n-0.000000 0.368027 0.000000 Na\n0.699984 -0.000000 0.500000 Mn\n-0.000000 0.699984 0.500000 Mn\n0.300016 0.300016 0.500000 Mn\n0.333333 0.666667 0.497475 Cr\n0.000000 0.000000 0.000000 Cr\n0.666667 0.333333 0.502525 Cr\n0.798120 0.897334 0.224675 F\n0.130146 0.591313 0.283761 F\n0.201879 0.099213 0.775325 F\n0.897334 0.798120 0.775325 F\n0.900787 0.102666 0.775325 F\n0.102666 0.900787 0.224675 F\n0.099213 0.201879 0.224675 F\n0.538833 0.408687 0.716239 F\n0.766993 0.541013 0.290192 F\n0.869854 0.461166 0.716239 F\n0.458987 0.225979 0.290192 F\n0.461166 0.869854 0.283761 F\n0.774021 0.233007 0.290192 F\n0.233007 0.774021 0.709808 F\n0.225979 0.458987 0.709808 F\n0.541013 0.766993 0.709808 F\n0.591313 0.130146 0.716239 F\n0.408687 0.538833 0.283761 F\n",
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{
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"created_at": "2022-09-04T14:38:08.160555Z",
"updated_at": "2022-09-04T14:38:08.160592Z",
"structure_string": "Sb2 H8 Pt1 O4 F12\n1.0\n4.971778 0.039307 -0.045413\n1.945748 7.615610 -0.041977\n0.925294 2.885888 7.991504\nSb H Pt O F\n2 8 1 4 12\ndirect\n0.352313 0.334544 0.337612 Sb\n0.647687 0.665457 0.662387 Sb\n0.746951 0.750841 0.007058 H\n0.837577 0.709969 0.192560 H\n0.239640 0.860968 0.295940 H\n0.947840 0.009588 0.299601 H\n0.052162 0.990412 0.700399 H\n0.760359 0.139034 0.704059 H\n0.162424 0.290032 0.807440 H\n0.253050 0.249159 0.992941 H\n0.000002 0.000000 0.000001 Pt\n0.242186 0.187769 0.909957 O\n0.888323 0.022346 0.770543 O\n0.757814 0.812232 0.090043 O\n0.111677 0.977654 0.229456 O\n0.368879 0.534096 0.768101 F\n0.218941 0.375850 0.119798 F\n0.631124 0.465906 0.231898 F\n0.596959 0.103863 0.329188 F\n0.104377 0.569117 0.334492 F\n0.518906 0.707907 0.443773 F\n0.069793 0.203813 0.440699 F\n0.930205 0.796186 0.559302 F\n0.481096 0.292093 0.556228 F\n0.895623 0.430885 0.665507 F\n0.403044 0.896136 0.670812 F\n0.781059 0.624151 0.880201 F\n",
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"elements": [
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{
"id": "jvasp-49213",
"created_at": "2022-09-04T14:38:09.197421Z",
"updated_at": "2022-09-04T14:38:09.197438Z",
"structure_string": "Li16 Ta2 N8 O1\n1.0\n5.619302 -0.002712 7.164945\n2.472608 5.046064 7.164945\n-0.004352 -0.002712 9.105655\nLi Ta N O\n16 2 8 1\ndirect\n0.582498 0.582497 0.582497 Li\n0.825396 0.167276 0.581429 Li\n0.167277 0.581430 0.825396 Li\n0.174604 0.832724 0.418570 Li\n0.832724 0.418570 0.174603 Li\n0.581430 0.825396 0.167275 Li\n0.058867 0.329687 0.682632 Li\n0.682632 0.058867 0.329686 Li\n0.418570 0.174604 0.832724 Li\n0.941134 0.670313 0.317367 Li\n0.317368 0.941133 0.670313 Li\n0.670314 0.317368 0.941133 Li\n0.077676 0.077676 0.077676 Li\n0.329687 0.682632 0.058866 Li\n0.922325 0.922324 0.922323 Li\n0.417503 0.417503 0.417502 Li\n0.249423 0.249422 0.249422 Ta\n0.750578 0.750577 0.750577 Ta\n0.327084 0.327084 0.327083 N\n0.774951 0.089170 0.462527 N\n0.089170 0.462528 0.774951 N\n0.910831 0.537472 0.225048 N\n0.225050 0.910830 0.537472 N\n0.537472 0.225050 0.910830 N\n0.462528 0.774950 0.089169 N\n0.672917 0.672916 0.672916 N\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Li-N-O-Ta",
"density": 3.86109588042537,
"density_atomic": 0.10445935535867541,
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"volume_molar": 5.765056408133249,
"formula_full": "Li16 Ta2 N8 O1",
"formula_reduced": "Li16Ta2N8O",
"formula_anonymous": "AB2C8D16",
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"spacegroup": 148
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{
"id": "jvasp-44349",
"created_at": "2022-09-04T14:38:09.395094Z",
"updated_at": "2022-09-04T14:38:09.395114Z",
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"formula_full": "Tm6 Te3 O18",
"formula_reduced": "Tm2TeO6",
"formula_anonymous": "AB2C6",
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"spacegroup": 150
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}