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{
"id": "jvasp-38047",
"created_at": "2022-09-04T14:38:00.806762Z",
"updated_at": "2022-09-04T14:38:00.806783Z",
"structure_string": "Na2 Li1 N1 F6\n1.0\n-0.000000 3.756901 3.756901\n3.756901 -0.000000 3.756901\n3.756901 3.756901 0.000000\nNa Li N F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 N\n0.241253 0.758747 0.758747 F\n0.241253 0.758747 0.241253 F\n0.758747 0.241253 0.758747 F\n0.758747 0.758747 0.241253 F\n0.241253 0.241253 0.758747 F\n0.758747 0.241253 0.241253 F\n",
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{
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{
"id": "jvasp-28542",
"created_at": "2022-09-04T14:37:41.889830Z",
"updated_at": "2022-09-04T14:37:41.889839Z",
"structure_string": "Te4 Mo2 W1 S2\n1.0\n3.439101 0.000000 0.000000\n-1.719551 2.975345 -0.134852\n0.000000 -1.069741 20.516676\nTe Mo W S\n4 2 1 2\ndirect\n0.360189 0.720380 0.427248 Te\n0.750833 0.501664 0.600670 Te\n0.812219 0.624438 0.783571 Te\n0.299046 0.598093 0.245020 Te\n0.222149 0.444299 0.012637 Mo\n0.662969 0.325938 0.336176 Mo\n0.448200 0.896398 0.692129 W\n0.531022 0.062043 0.939791 S\n0.579979 0.159959 0.085599 S\n",
"nsites": 9,
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"elements": [
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"density_atomic": 0.0429715250268655,
"volume": 209.44101924177144,
"volume_molar": 14.014258875464623,
"formula_full": "Te4 Mo2 W1 S2",
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"formula_anonymous": "AB2C2D4",
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"spacegroup": 160
},
{
"id": "jvasp-28797",
"created_at": "2022-09-04T14:38:00.020076Z",
"updated_at": "2022-09-04T14:38:00.020100Z",
"structure_string": "Te2 Mo4 Se4 S2\n1.0\n3.349605 0.000003 -0.000045\n-1.674808 2.900823 -0.003707\n-0.000284 0.035929 26.563125\nTe Mo Se S\n2 4 4 2\ndirect\n0.333977 0.667949 0.817669 Te\n0.334035 0.668080 0.674500 Te\n0.333035 0.666072 0.008171 Mo\n0.333300 0.666585 0.493450 Mo\n0.666319 0.332652 0.255187 Mo\n0.667338 0.334676 0.746109 Mo\n0.332971 0.665943 0.317906 Se\n0.666409 0.332832 -0.054559 Se\n0.666337 0.332676 0.070905 Se\n0.332994 0.666000 0.192490 Se\n0.666638 0.333266 0.436344 S\n0.666633 0.333258 0.550574 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.555389099253762,
"density_atomic": 0.04649286122412924,
"volume": 258.10414080887205,
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"formula_full": "Te2 Mo4 Se4 S2",
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{
"id": "jvasp-46743",
"created_at": "2022-09-04T14:38:00.738393Z",
"updated_at": "2022-09-04T14:38:00.738407Z",
"structure_string": "Li3 Mn1 Si2 O7\n1.0\n4.620770 -0.002577 0.006402\n-2.296266 4.695438 -0.028869\n-0.089609 -1.266567 6.618418\nLi Mn Si O\n3 1 2 7\ndirect\n0.708347 0.416020 0.151304 Li\n0.845918 0.714112 0.550149 Li\n0.283938 0.570148 0.832348 Li\n-0.006751 -0.005534 0.006633 Mn\n0.585492 0.163311 0.713549 Si\n0.436123 0.835610 0.289579 Si\n0.755212 0.083776 0.204234 O\n0.891002 0.457162 0.692228 O\n0.367923 0.235274 0.889798 O\n0.689010 0.921657 0.785574 O\n0.515060 0.579366 0.329453 O\n0.338730 0.986279 0.501922 O\n0.130914 0.742708 0.115170 O\n",
"nsites": 13,
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"elements": [
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],
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"formula_full": "Li3 Mn1 Si2 O7",
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"formula_anonymous": "AB2C3D7",
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},
{
"id": "jvasp-28794",
"created_at": "2022-09-04T14:37:43.432220Z",
"updated_at": "2022-09-04T14:37:43.432228Z",
"structure_string": "Te2 Mo3 W1 S6\n1.0\n3.283302 0.000000 0.000000\n-1.641651 2.843503 -0.000167\n0.000000 -0.002702 36.295320\nTe Mo W S\n2 3 1 6\ndirect\n0.333434 0.666868 0.710928 Te\n0.333305 0.666611 0.604171 Te\n0.333314 0.666627 0.093935 Mo\n0.333301 0.666602 0.469559 Mo\n0.666698 0.333396 0.281761 Mo\n0.666695 0.333391 0.657678 W\n0.333364 0.666730 0.324254 S\n0.666604 0.333209 0.051685 S\n0.666611 0.333221 0.427146 S\n0.666684 0.333369 0.136382 S\n0.666692 0.333382 0.511878 S\n0.333296 0.666592 0.239369 S\n",
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],
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"density": 4.504717764269196,
"density_atomic": 0.03541327534822057,
"volume": 338.85597652302357,
"volume_molar": 17.00531989990753,
"formula_full": "Te2 Mo3 W1 S6",
"formula_reduced": "Te2Mo3WS6",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 156
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{
"id": "jvasp-38098",
"created_at": "2022-09-04T14:38:00.012523Z",
"updated_at": "2022-09-04T14:38:00.012544Z",
"structure_string": "Na1 Tl2 Ga1 F6\n1.0\n0.000000 4.232797 4.232797\n4.232797 -0.000000 4.232797\n4.232797 4.232797 0.000000\nNa Tl Ga F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Tl\n0.750001 0.750001 0.750001 Tl\n0.000000 0.000000 0.000000 Ga\n0.228298 0.771703 0.771703 F\n0.228298 0.771703 0.228298 F\n0.771703 0.228298 0.771703 F\n0.771703 0.771703 0.228298 F\n0.228298 0.228298 0.771703 F\n0.771703 0.228298 0.228298 F\n",
"nsites": 10,
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"density_atomic": 0.06593069930479481,
"volume": 151.6744112446074,
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"formula_full": "Na1 Tl2 Ga1 F6",
"formula_reduced": "NaTl2GaF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-29093",
"created_at": "2022-09-04T14:38:00.540198Z",
"updated_at": "2022-09-04T14:38:00.540216Z",
"structure_string": "Te6 Mo3 W1 S2\n1.0\n3.469145 -0.000000 -0.000000\n-1.734572 3.004173 0.000579\n-0.000000 0.006604 34.421836\nTe Mo W S\n6 3 1 2\ndirect\n0.333914 0.667829 0.730854 Te\n0.666095 0.332187 0.030226 Te\n0.666970 0.333937 0.412987 Te\n0.665813 0.331625 0.137705 Te\n0.666674 0.333345 0.520481 Te\n0.334291 0.668581 0.622949 Te\n0.332611 0.665220 0.083880 Mo\n0.333497 0.666990 0.466775 Mo\n0.666456 0.332909 0.275306 Mo\n0.667453 0.334903 0.676966 W\n0.333122 0.666244 0.318385 S\n0.333109 0.666218 0.232235 S\n",
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"formula_full": "Te6 Mo3 W1 S2",
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"formula_anonymous": "AB2C3D6",
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{
"id": "jvasp-24333",
"created_at": "2022-09-04T14:37:59.962295Z",
"updated_at": "2022-09-04T14:37:59.962305Z",
"structure_string": "Nd8 S6 N2 Cl6\n1.0\n4.659803 -8.071016 -0.000000\n4.659803 8.071016 0.000000\n0.000000 -0.000000 6.863360\nNd S N Cl\n8 6 2 6\ndirect\n0.333333 0.666667 0.287961 Nd\n0.402403 0.201202 0.251646 Nd\n0.201202 0.798798 0.751646 Nd\n0.597596 0.798798 0.751646 Nd\n0.798798 0.597596 0.251646 Nd\n0.666667 0.333333 0.787961 Nd\n0.798798 0.201202 0.251646 Nd\n0.201202 0.402403 0.751646 Nd\n0.937089 0.468544 0.531774 S\n0.531455 0.468544 0.531774 S\n0.468544 0.937089 0.031774 S\n0.531455 0.062911 0.531774 S\n0.468544 0.531455 0.031774 S\n0.062911 0.531455 0.031774 S\n0.333333 0.666667 0.631443 N\n0.666667 0.333333 0.131443 N\n0.869889 0.130111 0.860915 Cl\n0.869888 0.739778 0.860915 Cl\n0.130111 0.260221 0.360915 Cl\n0.739778 0.869888 0.360915 Cl\n0.130111 0.869889 0.360915 Cl\n0.260221 0.130111 0.860915 Cl\n",
"nsites": 22,
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"formula_full": "Nd8 S6 N2 Cl6",
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},
{
"id": "jvasp-47069",
"created_at": "2022-09-04T14:38:03.484491Z",
"updated_at": "2022-09-04T14:38:03.484519Z",
"structure_string": "Li2 Mn2 Fe2 O8\n1.0\n5.760646 -0.000000 -0.000000\n2.880323 4.954497 0.042614\n2.880323 1.691675 4.656940\nLi Mn Fe O\n2 2 2 8\ndirect\n0.122223 0.127777 0.127777 Li\n0.877778 0.872222 0.872222 Li\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 -0.000001 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.259070 0.265124 0.265124 O\n0.262632 0.259891 0.714844 O\n0.262632 0.714844 0.259891 O\n0.710680 0.265124 0.265124 O\n0.289320 0.734875 0.734875 O\n0.737368 0.740109 0.285156 O\n0.737368 0.285156 0.740108 O\n0.740930 0.734875 0.734875 O\n",
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{
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"created_at": "2022-09-04T14:38:01.629761Z",
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"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.014000 0.000000 0.000000\n0.000000 6.332896 0.000000\n0.000000 0.000000 10.686587\nLi Co Si O\n4 4 4 16\ndirect\n0.759197 0.014294 0.160281 Li\n0.759197 0.485706 0.660281 Li\n0.259197 0.514295 0.339720 Li\n0.259197 0.985706 0.839720 Li\n0.258867 0.226793 0.585984 Co\n0.258867 0.273207 0.085984 Co\n0.758867 0.726793 0.914016 Co\n0.758867 0.773207 0.414016 Co\n0.763346 0.984050 0.670834 Si\n0.763346 0.515951 0.170834 Si\n0.263345 0.484050 0.829166 Si\n0.263345 0.015951 0.329166 Si\n0.130217 0.799833 0.389289 O\n0.697014 0.771333 0.585437 O\n0.697014 0.728668 0.085437 O\n0.130217 0.700167 0.889289 O\n0.090388 0.488140 0.175796 O\n0.647311 0.546790 0.314574 O\n0.147311 0.453210 0.685427 O\n0.590388 0.988141 0.324204 O\n0.630217 0.299833 0.110711 O\n0.197014 0.271332 0.914564 O\n0.197014 0.228668 0.414563 O\n0.630217 0.200167 0.610712 O\n0.090388 0.011860 0.675797 O\n0.147311 0.046790 0.185427 O\n0.590388 0.511860 0.824204 O\n0.647311 0.953211 0.814574 O\n",
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"formula_full": "Li4 Co4 Si4 O16",
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"spacegroup": 33
},
{
"id": "jvasp-29309",
"created_at": "2022-09-04T14:38:01.630279Z",
"updated_at": "2022-09-04T14:38:01.630310Z",
"structure_string": "Sm2 Fe2 P2 O2\n1.0\n3.879807 -0.000000 0.000000\n0.000000 3.879807 -0.000000\n0.000000 0.000000 8.114102\nSm Fe P O\n2 2 2 2\ndirect\n0.750002 0.750002 0.851710 Sm\n0.250000 0.250000 0.148289 Sm\n0.250000 0.750002 0.500000 Fe\n0.750002 0.250000 0.500000 Fe\n0.750002 0.750002 0.366528 P\n0.250000 0.250000 0.633471 P\n0.250000 0.750002 0.000000 O\n0.750002 0.250000 0.000000 O\n",
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}
]
}