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{
"id": "jvasp-115696",
"created_at": "2022-09-04T14:38:46.660991Z",
"updated_at": "2022-09-04T14:38:46.661014Z",
"structure_string": "In1 Sn1 Br3\n1.0\n4.205887 -4.065230 0.012583\n4.205887 4.065230 0.012583\n-0.289647 0.000000 5.841809\nIn Sn Br\n1 1 3\ndirect\n0.092165 0.092165 0.910583 In\n0.493706 0.493706 0.508156 Sn\n0.468736 0.468736 0.014532 Br\n-0.012811 0.468321 0.533274 Br\n0.468321 -0.012811 0.533274 Br\n",
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{
"id": "jvasp-91423",
"created_at": "2022-09-04T14:35:57.877363Z",
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"structure_string": "Na18 Lu6 Si12 O42\n1.0\n9.384736 0.000000 -0.000000\n-4.692367 8.127419 0.000000\n0.000000 -0.000000 13.686105\nNa Lu Si O\n18 6 12 42\ndirect\n0.331551 0.316577 0.910529 Na\n0.333333 0.666667 0.750000 Na\n0.000000 0.000000 0.500000 Na\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.250000 Na\n0.316577 0.985026 0.089472 Na\n0.668449 0.683423 0.410528 Na\n0.683423 0.014974 0.589472 Na\n0.014974 0.331551 0.089472 Na\n0.000000 0.000000 0.000000 Na\n0.666667 0.333333 0.750000 Na\n0.985027 0.668449 0.910529 Na\n0.683423 0.014974 0.910529 Na\n0.014974 0.331551 0.410528 Na\n0.668449 0.683423 0.089472 Na\n0.331551 0.316577 0.589472 Na\n0.316577 0.985026 0.410528 Na\n0.985027 0.668449 0.589472 Na\n0.000000 0.000000 0.750000 Lu\n0.333333 0.666667 0.480370 Lu\n0.333333 0.666667 0.019630 Lu\n0.000000 0.000000 0.250000 Lu\n0.666667 0.333333 0.980370 Lu\n0.666667 0.333333 0.519630 Lu\n0.327998 0.981203 0.639781 Si\n0.981203 0.653206 0.139781 Si\n0.653206 0.672002 0.860220 Si\n0.672002 0.018797 0.139781 Si\n0.346794 0.327998 0.360219 Si\n0.981203 0.653206 0.360219 Si\n0.327998 0.981203 0.860220 Si\n0.018797 0.346794 0.639781 Si\n0.672002 0.018797 0.360219 Si\n0.346794 0.327998 0.139781 Si\n0.653206 0.672002 0.639781 Si\n0.018797 0.346794 0.860220 Si\n0.102496 0.422286 0.750000 O\n0.196317 0.047401 0.859111 O\n0.897505 0.577714 0.250000 O\n0.827516 0.557338 0.062966 O\n0.047401 0.851084 0.359111 O\n0.516340 0.127694 0.619812 O\n0.952599 0.148917 0.640889 O\n0.557338 0.729822 0.562966 O\n0.422286 0.319790 0.250000 O\n0.148917 0.196317 0.359111 O\n0.388646 0.516340 0.380188 O\n0.851084 0.803683 0.640889 O\n0.611355 0.483660 0.880188 O\n0.388646 0.516340 0.119812 O\n0.148917 0.196317 0.140889 O\n0.952599 0.148917 0.859111 O\n0.319790 0.897504 0.750000 O\n0.729822 0.172484 0.437034 O\n0.196317 0.047401 0.640889 O\n0.803684 0.952599 0.140889 O\n0.729822 0.172484 0.062966 O\n0.483660 0.872306 0.380188 O\n0.172484 0.442663 0.562966 O\n0.851084 0.803683 0.859111 O\n0.270178 0.827516 0.562966 O\n0.442663 0.270178 0.062966 O\n0.172484 0.442663 0.937034 O\n0.611355 0.483660 0.619812 O\n0.270178 0.827516 0.937034 O\n0.803684 0.952599 0.359111 O\n0.872306 0.388646 0.880188 O\n0.680210 0.102496 0.250000 O\n0.827516 0.557338 0.437034 O\n0.872306 0.388646 0.619812 O\n0.557338 0.729822 0.937034 O\n0.516340 0.127694 0.880188 O\n0.047401 0.851084 0.140889 O\n0.577714 0.680210 0.750000 O\n0.127694 0.611355 0.380188 O\n0.442663 0.270178 0.437034 O\n0.483660 0.872306 0.119812 O\n0.127694 0.611355 0.119812 O\n",
"nsites": 78,
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"elements": [
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"chemical_system": "Lu-Na-O-Si",
"density": 3.933250984255348,
"density_atomic": 0.07472054400441228,
"volume": 1043.8896161595674,
"volume_molar": 8.059551546686263,
"formula_full": "Na18 Lu6 Si12 O42",
"formula_reduced": "Na3LuSi2O7",
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{
"id": "jvasp-34285",
"created_at": "2022-09-04T14:37:02.252910Z",
"updated_at": "2022-09-04T14:37:02.252949Z",
"structure_string": "Rb4 C1 O4\n1.0\n5.600219 -0.004285 -0.014436\n0.005901 5.613400 -0.004708\n0.020368 0.004717 5.611556\nRb C O\n4 1 4\ndirect\n0.215759 0.284035 0.283998 Rb\n0.784311 0.284229 0.716288 Rb\n0.215474 0.716423 0.715957 Rb\n0.784485 0.716373 0.284060 Rb\n0.499994 -0.000243 -0.000069 C\n0.649409 0.850848 0.850829 O\n0.350636 0.850840 0.149006 O\n0.649198 0.148703 0.148886 O\n0.350737 0.148788 0.851043 O\n",
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"volume": 176.4083025932311,
"volume_molar": 11.803951438323452,
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"spacegroup": 215
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{
"id": "jvasp-10812",
"created_at": "2022-09-04T14:37:11.885554Z",
"updated_at": "2022-09-04T14:37:11.885571Z",
"structure_string": "Zn2 Cr4 S8\n1.0\n6.271525 0.000000 -3.292631\n-1.728673 6.028576 -3.292631\n-0.289861 -0.384659 7.066950\nZn Cr S\n2 4 8\ndirect\n0.375001 0.625000 0.750001 Zn\n0.625001 0.375000 0.250001 Zn\n0.000000 -0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.760233 0.780691 0.520465 S\n0.760229 0.239768 0.979537 S\n0.219310 0.239768 0.979536 S\n0.239768 0.219310 0.479536 S\n0.239769 0.760229 0.479537 S\n0.239772 0.760232 0.020465 S\n0.760233 0.239772 0.520465 S\n0.780691 0.760232 0.020465 S\n",
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"elements": [
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"formula_full": "Zn2 Cr4 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-28543",
"created_at": "2022-09-04T14:37:38.605424Z",
"updated_at": "2022-09-04T14:37:38.605448Z",
"structure_string": "Mo2 W1 S6\n1.0\n3.191355 0.000000 0.000000\n-1.595678 2.763803 0.000000\n0.000000 0.000000 27.188486\nMo W S\n2 1 6\ndirect\n0.333312 0.666624 0.117022 Mo\n0.333312 0.666624 0.576944 Mo\n0.666686 0.333371 0.346982 W\n0.333352 0.666705 0.404944 S\n0.666646 0.333290 0.059442 S\n0.666647 0.333292 0.519314 S\n0.666647 0.333292 0.174651 S\n0.666646 0.333290 0.634522 S\n0.333352 0.666705 0.289022 S\n",
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{
"id": "jvasp-30591",
"created_at": "2022-09-04T14:37:27.350637Z",
"updated_at": "2022-09-04T14:37:27.350664Z",
"structure_string": "V1 O2\n1.0\n5.147313 -0.449944 -0.266493\n4.592361 2.368016 -0.266493\n4.592361 0.904392 2.204675\nV O\n1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.597921 0.597923 0.597926 O\n0.402075 0.402076 0.402078 O\n",
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{
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"created_at": "2022-09-04T14:36:15.695208Z",
"updated_at": "2022-09-04T14:36:15.695232Z",
"structure_string": "Be1 Cu1 Si2\n1.0\n2.497421 0.000000 0.000000\n0.000000 2.497421 0.000000\n0.000000 -0.000000 8.712168\nBe Cu Si\n1 1 2\ndirect\n-0.000000 0.000000 0.525800 Be\n0.500000 0.500000 0.709286 Cu\n-0.000000 0.000000 0.946183 Si\n0.500000 0.500000 0.318731 Si\n",
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{
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"structure_string": "Li2 Ni2 F6\n1.0\n2.540631 1.354005 -4.186754\n-2.540601 1.353728 -4.186824\n-2.540349 4.856585 0.029599\nLi Ni F\n2 2 6\ndirect\n0.293171 0.413680 0.879513 Li\n0.706828 0.586319 0.120488 Li\n0.000000 0.000001 -0.000002 Ni\n0.500000 0.000000 0.500002 Ni\n0.886603 0.844974 0.766065 F\n0.611037 0.502332 0.766067 F\n0.268382 0.120555 0.766048 F\n0.731616 0.879443 0.233955 F\n0.388963 0.497665 0.233936 F\n0.113396 0.155025 0.233937 F\n",
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{
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"created_at": "2022-09-04T14:38:30.637010Z",
"updated_at": "2022-09-04T14:38:30.637040Z",
"structure_string": "Zn2 Cr4 S8\n1.0\n6.134219 -0.000000 3.541592\n2.044740 5.783396 3.541592\n0.000000 0.000000 7.083186\nZn Cr S\n2 4 8\ndirect\n0.875000 0.875001 0.875000 Zn\n0.125000 0.125000 0.125000 Zn\n0.500000 0.500000 0.500000 Cr\n0.500000 -0.000000 0.500000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 -0.000001 Cr\n0.739771 0.280685 0.739771 S\n0.739771 0.739772 0.739771 S\n0.260229 0.260229 0.719315 S\n0.260229 0.719315 0.260228 S\n0.260229 0.260229 0.260229 S\n0.739771 0.739772 0.280685 S\n0.280685 0.739772 0.739771 S\n0.719315 0.260229 0.260228 S\n",
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{
"id": "jvasp-66237",
"created_at": "2022-09-04T14:36:21.123100Z",
"updated_at": "2022-09-04T14:36:21.123121Z",
"structure_string": "Ba1 Tc1 Cl1\n1.0\n0.000000 3.851830 3.851830\n3.851830 0.000000 3.851830\n3.851830 3.851830 0.000000\nBa Tc Cl\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Tc\n0.000000 0.000000 0.000000 Cl\n",
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"formula_full": "Ba1 Tc1 Cl1",
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"spacegroup": 216
},
{
"id": "jvasp-68723",
"created_at": "2022-09-04T14:36:02.220463Z",
"updated_at": "2022-09-04T14:36:02.220494Z",
"structure_string": "Be1 Zn2 Cl1\n1.0\n-1.784205 1.784205 5.810302\n1.784205 -1.784205 5.810302\n1.784205 1.784205 -5.810302\nBe Zn Cl\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Zn\n0.250000 0.749999 0.499999 Zn\n0.749999 0.250000 0.499999 Cl\n",
"nsites": 4,
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],
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},
{
"id": "jvasp-108022",
"created_at": "2022-09-04T14:35:57.886867Z",
"updated_at": "2022-09-04T14:35:57.886893Z",
"structure_string": "Rb2 Cu1 F6\n1.0\n5.131300 -0.000000 2.962557\n1.710433 4.837836 2.962557\n-0.000000 -0.000000 5.925115\nRb Cu F\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.750001 0.750000 Rb\n0.000000 0.000000 0.000000 Cu\n0.778309 0.221691 0.221691 F\n0.221690 0.778310 0.778309 F\n0.221690 0.778310 0.221691 F\n0.778309 0.221691 0.778309 F\n0.221690 0.221691 0.778309 F\n0.778309 0.778310 0.221691 F\n",
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],
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"volume": 147.0873529153947,
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"formula_full": "Rb2 Cu1 F6",
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}
]
}