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{
"id": "jvasp-46239",
"created_at": "2022-09-04T14:38:01.609097Z",
"updated_at": "2022-09-04T14:38:01.609123Z",
"structure_string": "Li4 Cr3 Fe1 O8\n1.0\n0.000000 5.023406 0.000136\n5.800410 0.000000 0.000000\n0.000000 -1.675326 -4.754220\nLi Cr Fe O\n4 3 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.754514 -0.000000 Li\n0.500000 0.245486 -0.000000 Li\n-0.000000 0.752779 0.500000 Cr\n-0.000000 0.247221 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Fe\n0.755044 0.000000 0.272816 O\n0.758272 0.500000 0.272905 O\n0.740719 0.752560 0.726217 O\n0.259280 0.752560 0.273783 O\n0.740719 0.247440 0.726217 O\n0.244956 0.000000 0.727183 O\n0.259280 0.247440 0.273783 O\n0.241728 0.500000 0.727094 O\n",
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{
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"structure_string": "Te2 Mo1 W3 Se6\n1.0\n3.384135 0.000001 -0.000000\n-1.692066 2.930735 -0.000001\n0.000002 -0.000016 38.419895\nTe Mo W Se\n2 1 3 6\ndirect\n0.666644 0.333290 0.420459 Te\n0.666643 0.333288 0.518853 Te\n0.666687 0.333378 0.281776 Mo\n0.333310 0.666621 0.093928 W\n0.333308 0.666618 0.469651 W\n0.666686 0.333377 0.657548 W\n0.333351 0.666705 0.324825 Se\n0.333355 0.666714 0.700649 Se\n0.666643 0.333287 0.050822 Se\n0.666643 0.333287 0.137143 Se\n0.333354 0.666712 0.238754 Se\n0.333350 0.666705 0.614338 Se\n",
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{
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"created_at": "2022-09-04T14:37:38.606125Z",
"updated_at": "2022-09-04T14:37:38.606145Z",
"structure_string": "Li5 P1 S4 Cl2\n1.0\n0.000000 0.000000 -5.927445\n0.000000 -5.192633 2.963723\n-7.151625 0.000000 0.000000\nLi P S Cl\n5 1 4 2\ndirect\n0.300201 0.383445 0.754393 Li\n0.916756 0.616554 0.245607 Li\n0.300201 0.383445 0.245607 Li\n0.916756 0.616554 0.754393 Li\n0.620635 0.000000 0.500000 Li\n0.564395 0.000000 0.000000 P\n0.931076 0.322686 0.000000 S\n0.608389 0.677313 0.000000 S\n0.361074 0.000000 0.764812 S\n0.361074 0.000000 0.235187 S\n0.680851 0.648439 0.500000 Cl\n0.032411 0.351560 0.500000 Cl\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.054515669533672706,
"volume": 220.12019851628085,
"volume_molar": 11.046623496534886,
"formula_full": "Li5 P1 S4 Cl2",
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{
"id": "jvasp-26399",
"created_at": "2022-09-04T14:37:38.597790Z",
"updated_at": "2022-09-04T14:37:38.597817Z",
"structure_string": "Nd2 Ti2 S2 O5\n1.0\n3.812820 0.000000 -0.627617\n-0.103311 3.811434 -0.627619\n0.015532 0.015952 11.989751\nNd Ti S O\n2 2 2 5\ndirect\n0.334044 0.334043 0.668089 Nd\n0.665956 0.665955 0.331911 Nd\n0.077537 0.077537 0.155075 Ti\n0.922462 0.922461 0.844925 Ti\n0.203949 0.203949 0.407897 S\n0.796051 0.796050 0.592102 S\n0.903267 0.403267 0.806535 O\n0.096732 0.596731 0.193465 O\n0.403268 0.903267 0.806535 O\n0.596732 0.096732 0.193465 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 11,
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"density_atomic": 0.06310409203279833,
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"formula_full": "Nd2 Ti2 S2 O5",
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"formula_anonymous": "A2B2C2D5",
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{
"id": "jvasp-47370",
"created_at": "2022-09-04T14:38:02.005089Z",
"updated_at": "2022-09-04T14:38:02.005116Z",
"structure_string": "Li8 Mn1 O5 F1\n1.0\n5.261840 0.009645 -0.006318\n-2.137986 4.819287 0.009325\n-2.484537 -1.189485 5.063509\nLi Mn O F\n8 1 5 1\ndirect\n0.243442 0.470970 0.359016 Li\n0.122575 0.229395 0.653989 Li\n0.406001 0.886085 0.643481 Li\n0.710059 0.359517 0.008161 Li\n0.318639 0.674875 0.975808 Li\n0.578462 0.097769 0.347622 Li\n0.901859 0.795154 0.369414 Li\n0.757486 0.520037 0.653313 Li\n0.955631 0.966269 0.977690 Mn\n0.491964 0.577607 0.759280 O\n0.870227 0.108804 0.236722 O\n0.167683 0.777052 0.232434 O\n0.813148 0.204505 0.752879 O\n0.114778 0.885947 0.753918 O\n0.548041 0.446022 0.276277 F\n",
"nsites": 15,
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"formula_full": "Li8 Mn1 O5 F1",
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},
{
"id": "jvasp-47039",
"created_at": "2022-09-04T14:38:01.678964Z",
"updated_at": "2022-09-04T14:38:01.678980Z",
"structure_string": "Li3 Mn3 Co1 O8\n1.0\n1.601850 -2.476174 -4.827265\n5.054827 1.492465 -2.402696\n-0.000000 -2.949130 4.827265\nLi Mn Co O\n3 3 1 8\ndirect\n0.000001 0.500000 0.000000 Li\n0.000001 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 -0.000000 0.500000 Mn\n0.499999 0.000000 -0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.256980 0.217347 0.237163 O\n0.257426 0.227724 0.742574 O\n0.762836 0.217347 0.237163 O\n0.762837 0.217347 0.743020 O\n0.237164 0.782653 0.256980 O\n0.237164 0.782653 0.762837 O\n0.742575 0.772276 0.257426 O\n0.743021 0.782653 0.762837 O\n",
"nsites": 15,
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"formula_full": "Li3 Mn3 Co1 O8",
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},
{
"id": "jvasp-101368",
"created_at": "2022-09-04T14:37:46.986544Z",
"updated_at": "2022-09-04T14:37:46.986578Z",
"structure_string": "K2 Al2 Si2 O8\n1.0\n5.180137 -0.000000 -0.000000\n-2.590068 4.486131 -0.000000\n-0.000000 0.000000 8.835129\nK Al Si O\n2 2 2 8\ndirect\n0.000000 0.000000 0.752241 K\n0.000000 0.000000 0.252241 K\n0.333333 0.666667 0.059350 Al\n0.666667 0.333333 0.559350 Al\n0.666667 0.333333 0.942054 Si\n0.333333 0.666667 0.442054 Si\n0.666667 0.333333 0.757308 O\n0.333333 0.666667 0.257308 O\n0.372794 0.387673 0.500016 O\n0.612327 0.985121 0.500016 O\n0.014878 0.627206 0.500016 O\n0.387673 0.372794 0.000016 O\n0.627206 0.014879 0.000016 O\n0.985122 0.612327 0.000016 O\n",
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},
{
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"created_at": "2022-09-04T14:37:37.655541Z",
"updated_at": "2022-09-04T14:37:37.655586Z",
"structure_string": "H8 C2 N4 O2\n1.0\n5.504776 0.000000 -0.000000\n0.000000 5.504776 0.000000\n0.000000 0.000000 4.681425\nH C N O\n8 2 4 2\ndirect\n0.852642 0.647359 0.955935 H\n0.352642 0.852642 0.044064 H\n0.647359 0.147358 0.044064 H\n0.147358 0.352642 0.955935 H\n0.263344 0.236656 0.281001 H\n0.236656 0.736657 0.718998 H\n0.763344 0.263344 0.718998 H\n0.736657 0.763344 0.281001 H\n0.500000 0.000000 0.677172 C\n0.000000 0.500000 0.322827 C\n0.351623 0.851623 0.825602 N\n0.148378 0.351623 0.174397 N\n0.648378 0.148378 0.825602 N\n0.851623 0.648378 0.174397 N\n0.000000 0.500000 0.595846 O\n0.500000 0.000000 0.404153 O\n",
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"volume": 141.85915637792814,
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{
"id": "jvasp-101345",
"created_at": "2022-09-04T14:37:46.882252Z",
"updated_at": "2022-09-04T14:37:46.882276Z",
"structure_string": "Y4 Si6 N8 O6\n1.0\n4.928519 -0.000000 0.000000\n0.000000 7.637133 0.000000\n0.000000 0.000000 7.637133\nY Si N O\n4 6 8 6\ndirect\n0.503316 0.330405 0.169595 Y\n0.496684 0.830405 0.330405 Y\n0.503316 0.669594 0.830405 Y\n0.496684 0.169595 0.669594 Y\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.945196 0.145388 0.354612 Si\n0.054805 0.354612 0.854612 Si\n0.054805 0.645387 0.145388 Si\n0.945196 0.854612 0.645387 Si\n0.791672 0.667513 0.576698 N\n0.791672 0.076698 0.167513 N\n0.208328 0.167513 0.923301 N\n0.208328 0.832487 0.076698 N\n0.791672 0.923301 0.832487 N\n0.208328 0.576698 0.332487 N\n0.208328 0.423302 0.667513 N\n0.791672 0.332487 0.423302 N\n0.719903 0.630981 0.130981 O\n0.280097 0.130981 0.369019 O\n0.719903 0.369019 0.869018 O\n0.280097 0.869018 0.630981 O\n0.184948 0.500000 0.000000 O\n0.815052 0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:37:50.913912Z",
"updated_at": "2022-09-04T14:37:50.913928Z",
"structure_string": "I8 Cl8 O8 F8\n1.0\n0.000000 7.517596 0.058837\n7.042502 0.000000 0.000000\n0.000000 -1.070086 -12.730549\nI Cl O F\n8 8 8 8\ndirect\n0.309561 0.397783 0.414282 I\n0.643915 0.457845 0.218162 I\n0.356085 0.542155 0.781838 I\n0.143914 0.042155 0.218162 I\n0.190438 0.897783 0.585718 I\n0.856086 0.957845 0.781838 I\n0.690439 0.602217 0.585718 I\n0.809562 0.102217 0.414282 I\n0.715755 0.874902 0.936022 Cl\n0.539182 0.761188 0.155010 Cl\n0.460818 0.238812 0.844990 Cl\n0.039182 0.738812 0.155010 Cl\n0.784246 0.374902 0.063978 Cl\n0.284245 0.125097 0.063978 Cl\n0.960818 0.261188 0.844990 Cl\n0.215754 0.625097 0.936022 Cl\n0.770598 0.649015 0.722430 O\n0.270598 0.850985 0.722430 O\n0.039757 0.025655 0.395251 O\n0.460242 0.525654 0.604749 O\n0.229402 0.350985 0.277570 O\n0.539758 0.474345 0.395251 O\n0.960243 0.974345 0.604749 O\n0.729402 0.149015 0.277569 O\n0.417317 0.132681 0.424200 F\n0.582683 0.867319 0.575800 F\n0.082683 0.632680 0.575800 F\n0.741372 0.833034 0.392074 F\n0.258628 0.166966 0.607926 F\n0.917317 0.367319 0.424200 F\n0.758628 0.333034 0.607926 F\n0.241372 0.666966 0.392074 F\n",
"nsites": 32,
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"elements": [
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],
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"volume": 673.5460433644656,
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"formula_full": "I8 Cl8 O8 F8",
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},
{
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"created_at": "2022-09-04T14:37:51.272628Z",
"updated_at": "2022-09-04T14:37:51.272642Z",
"structure_string": "Mn1 H4 Br2 O2\n1.0\n3.865717 -0.008647 -0.344296\n-0.598040 5.751040 -0.806721\n-0.020616 0.042406 5.839366\nMn H Br O\n1 4 2 2\ndirect\n-0.000007 -0.000006 -0.000013 Mn\n0.845399 0.226056 0.613386 H\n0.154585 0.386987 0.774320 H\n0.845412 0.613013 0.225675 H\n0.154599 0.773948 0.386617 H\n0.445106 0.750728 0.750456 Br\n0.554902 0.249274 0.249563 Br\n0.000159 0.759681 0.239818 O\n0.999848 0.240322 0.760180 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 3.205977568356813,
"density_atomic": 0.06928941149453459,
"volume": 129.88997605658554,
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"formula_full": "Mn1 H4 Br2 O2",
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"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-38116",
"created_at": "2022-09-04T14:38:00.616227Z",
"updated_at": "2022-09-04T14:38:00.616238Z",
"structure_string": "Rb2 Li1 Tl1 Cl6\n1.0\n0.000000 5.130811 5.130811\n5.130811 0.000000 5.130811\n5.130811 5.130811 0.000000\nRb Li Tl Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Tl\n0.245946 0.754054 0.754054 Cl\n0.245946 0.754054 0.245946 Cl\n0.754054 0.245946 0.754054 Cl\n0.754054 0.754054 0.245946 Cl\n0.245946 0.245946 0.754054 Cl\n0.754054 0.245946 0.245946 Cl\n",
"nsites": 10,
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"volume": 270.13947228111914,
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"formula_full": "Rb2 Li1 Tl1 Cl6",
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"spacegroup": 225
}
]
}