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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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{
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"created_at": "2022-09-04T14:37:02.256807Z",
"updated_at": "2022-09-04T14:37:02.256833Z",
"structure_string": "Ti2 Se4 O12\n1.0\n0.000000 4.777029 -0.094528\n8.375137 0.000000 0.000000\n0.000000 -2.410280 -6.310055\nTi Se O\n2 4 12\ndirect\n0.500000 0.500000 0.500001 Ti\n0.500000 0.000000 0.000000 Ti\n0.126514 0.641391 0.828462 Se\n0.873487 0.141391 0.671539 Se\n0.873487 0.358609 0.171539 Se\n0.126514 0.858610 0.328462 Se\n0.239756 0.838607 0.830429 O\n0.760245 0.338607 0.669573 O\n0.760244 0.161393 0.169572 O\n0.239756 0.661393 0.330428 O\n0.394110 0.547179 0.753560 O\n0.829839 0.843263 0.095060 O\n0.170161 0.343263 0.404941 O\n0.605891 0.452822 0.246441 O\n0.829839 0.656737 0.595060 O\n0.170162 0.156737 0.904941 O\n0.605891 0.047179 0.746441 O\n0.394110 0.952822 0.253560 O\n",
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"volume": 254.36258124658355,
"volume_molar": 8.510040379688125,
"formula_full": "Ti2 Se4 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 14
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{
"id": "jvasp-105396",
"created_at": "2022-09-04T14:37:02.261354Z",
"updated_at": "2022-09-04T14:37:02.261371Z",
"structure_string": "Sr1 Mg3 O4\n1.0\n3.280579 -0.000000 0.000000\n0.000000 3.280579 0.000000\n-0.000000 -0.000000 8.914675\nSr Mg O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.727455 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.272544 Mg\n0.000000 0.000000 0.275543 O\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.724456 O\n0.500000 0.500000 0.500000 O\n",
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"density_atomic": 0.08338414330146329,
"volume": 95.94150258373656,
"volume_molar": 7.222165416064566,
"formula_full": "Sr1 Mg3 O4",
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"formula_anonymous": "AB3C4",
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"spacegroup": 123
},
{
"id": "jvasp-13093",
"created_at": "2022-09-04T14:37:02.287180Z",
"updated_at": "2022-09-04T14:37:02.287198Z",
"structure_string": "Mg5 H2 O6\n1.0\n1.514278 -2.622806 0.000000\n1.514278 2.622806 -0.000000\n-0.000000 -0.000000 14.712891\nMg H O\n5 2 6\ndirect\n0.666668 0.333334 0.668569 Mg\n0.333334 0.666668 0.331431 Mg\n0.333334 0.666668 0.834604 Mg\n0.666668 0.333334 0.165396 Mg\n0.000000 0.000000 0.000000 Mg\n0.333334 0.666668 0.529750 H\n0.666668 0.333334 0.470250 H\n0.333334 0.666668 0.082705 O\n0.666668 0.333334 0.917295 O\n0.000000 0.000000 0.248229 O\n0.666668 0.333334 0.404289 O\n0.333334 0.666668 0.595711 O\n0.000000 0.000000 0.751771 O\n",
"nsites": 13,
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"volume": 116.86912553930654,
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"formula_full": "Mg5 H2 O6",
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"formula_anonymous": "A2B5C6",
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"spacegroup": 164
},
{
"id": "jvasp-45328",
"created_at": "2022-09-04T14:37:02.298531Z",
"updated_at": "2022-09-04T14:37:02.298546Z",
"structure_string": "Na12 As4 Se12\n1.0\n8.876808 0.000000 -0.000000\n-0.000000 8.876808 -0.000000\n0.000000 0.000000 8.876808\nNa As Se\n12 4 12\ndirect\n0.823173 0.176828 0.676828 Na\n0.676828 0.823173 0.176828 Na\n0.176828 0.676828 0.823173 Na\n0.323173 0.323173 0.323173 Na\n0.186280 0.313720 0.686280 Na\n0.313720 0.686280 0.186280 Na\n0.686280 0.186280 0.313720 Na\n0.813721 0.813721 0.813721 Na\n0.417143 0.082858 0.917143 Na\n0.082858 0.917143 0.417143 Na\n0.917143 0.417143 0.082858 Na\n0.582858 0.582858 0.582858 Na\n0.530537 0.469463 0.969463 As\n0.969463 0.530537 0.469463 As\n0.469463 0.969463 0.530537 As\n0.030537 0.030537 0.030537 As\n0.269401 0.387273 0.000930 Se\n0.769401 0.112727 -0.000930 Se\n0.730599 0.887274 0.499071 Se\n0.112727 -0.000930 0.769401 Se\n0.499071 0.730599 0.887274 Se\n-0.000930 0.769401 0.112727 Se\n0.387273 0.000930 0.269401 Se\n0.000930 0.269401 0.387273 Se\n0.887274 0.499071 0.730599 Se\n0.612727 0.500930 0.230599 Se\n0.500930 0.230599 0.612727 Se\n0.230599 0.612727 0.500930 Se\n",
"nsites": 28,
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"volume": 699.4722336644143,
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"formula_full": "Na12 As4 Se12",
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"formula_anonymous": "AB3C3",
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"spacegroup": 198
},
{
"id": "jvasp-106655",
"created_at": "2022-09-04T14:37:02.301397Z",
"updated_at": "2022-09-04T14:37:02.301416Z",
"structure_string": "Zr6 Ni1 Sn2\n1.0\n7.888650 -0.000000 0.000000\n-3.944325 6.831771 0.000000\n-0.000000 -0.000000 3.584366\nZr Ni Sn\n6 1 2\ndirect\n0.243687 0.000000 0.500001 Zr\n0.000000 0.243687 0.500001 Zr\n0.756314 0.756313 0.500001 Zr\n0.601766 0.000000 -0.000000 Zr\n0.000000 0.601766 -0.000000 Zr\n0.398234 0.398234 -0.000000 Zr\n0.000000 0.000000 0.000000 Ni\n0.333334 0.666667 0.500001 Sn\n0.666667 0.333333 0.500001 Sn\n",
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"volume": 193.17385087496308,
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"formula_full": "Zr6 Ni1 Sn2",
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"formula_anonymous": "AB2C6",
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"spacegroup": 189
},
{
"id": "jvasp-15382",
"created_at": "2022-09-04T14:37:02.380802Z",
"updated_at": "2022-09-04T14:37:02.380827Z",
"structure_string": "Pr1 Si2 Ni2\n1.0\n3.818197 0.000000 -1.479469\n-0.573262 3.774916 -1.479469\n-0.013659 -0.015889 5.631463\nPr Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.631760 0.631760 0.263518 Si\n0.368241 0.368241 0.736481 Si\n0.750001 0.250000 0.500000 Ni\n0.250001 0.750001 0.500000 Ni\n",
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],
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"volume": 80.98886142819323,
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"formula_full": "Pr1 Si2 Ni2",
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},
{
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"created_at": "2022-09-04T14:37:02.272340Z",
"updated_at": "2022-09-04T14:37:02.272363Z",
"structure_string": "Ag1 P1 F6\n1.0\n5.787864 -0.000000 -0.000000\n2.893932 5.012438 -0.000000\n2.893932 1.670813 4.725770\nAg P F\n1 1 6\ndirect\n0.499999 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 P\n0.199931 0.199931 0.800069 F\n0.199930 0.800069 0.199931 F\n0.199930 0.800069 0.800069 F\n0.800068 0.199931 0.199931 F\n0.800068 0.199931 0.800069 F\n0.800068 0.800069 0.199931 F\n",
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"volume": 137.10077587101958,
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"formula_full": "Ag1 P1 F6",
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},
{
"id": "jvasp-50885",
"created_at": "2022-09-04T14:37:02.311383Z",
"updated_at": "2022-09-04T14:37:02.311410Z",
"structure_string": "Zn2 Cu4 O6\n1.0\n3.329493 0.000000 0.000000\n0.000000 3.972973 0.000000\n0.000000 0.000000 9.590142\nZn Cu O\n2 4 6\ndirect\n0.322839 0.000000 0.000000 Zn\n0.677160 0.500000 0.500000 Zn\n0.177744 0.000000 0.335359 Cu\n0.177744 0.000000 0.664641 Cu\n0.822255 0.500000 0.835359 Cu\n0.822255 0.500000 0.164641 Cu\n0.508808 0.000000 0.500000 O\n0.883568 0.000000 0.841019 O\n0.883568 0.000000 0.158981 O\n0.491191 0.500000 0.000000 O\n0.116432 0.500000 0.341019 O\n0.116432 0.500000 0.658981 O\n",
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"volume": 126.85826212587007,
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"formula_full": "Zn2 Cu4 O6",
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},
{
"id": "jvasp-34234",
"created_at": "2022-09-04T14:37:02.326804Z",
"updated_at": "2022-09-04T14:37:02.326840Z",
"structure_string": "Rb4 C1 O4\n1.0\n5.607779 0.023875 -0.021370\n-0.021630 5.607787 -0.021264\n0.023770 0.024069 5.607780\nRb C O\n4 1 4\ndirect\n0.488538 0.488556 0.488564 Rb\n0.488370 0.920339 0.920260 Rb\n0.920339 0.920266 0.488380 Rb\n0.920245 0.488376 0.920360 Rb\n0.204597 0.204587 0.204580 C\n0.353670 0.353688 0.055394 O\n0.353691 0.055400 0.353657 O\n0.055411 0.353653 0.353675 O\n0.055540 0.055536 0.055534 O\n",
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},
{
"id": "jvasp-29328",
"created_at": "2022-09-04T14:37:02.388347Z",
"updated_at": "2022-09-04T14:37:02.388375Z",
"structure_string": "Ni1 Cl2 O8\n1.0\n4.459784 -0.043479 6.171837\n1.965009 4.003786 6.171838\n-0.070537 -0.043480 7.614216\nNi Cl O\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Ni\n0.251502 0.251503 0.251503 Cl\n0.748496 0.748498 0.748498 Cl\n0.262894 0.991332 0.573021 O\n0.573019 0.262895 0.991333 O\n0.991330 0.573021 0.262896 O\n0.737104 0.008669 0.426981 O\n0.426979 0.737106 0.008669 O\n0.008668 0.426980 0.737106 O\n0.185230 0.185231 0.185231 O\n0.814768 0.814770 0.814771 O\n",
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{
"id": "jvasp-18812",
"created_at": "2022-09-04T14:37:02.414930Z",
"updated_at": "2022-09-04T14:37:02.414953Z",
"structure_string": "Lu2 Ni1 Sn6\n1.0\n4.264352 0.000000 -0.823277\n0.000000 4.402240 0.000000\n-0.005768 0.000000 11.425846\nLu Ni Sn\n2 1 6\ndirect\n0.178613 0.000000 0.357227 Lu\n0.821386 0.000000 0.642774 Lu\n0.500000 0.500000 -0.000000 Ni\n0.704223 0.500000 0.408447 Sn\n0.570624 0.000000 0.141250 Sn\n0.429375 0.000000 0.858750 Sn\n0.928265 0.500000 0.856533 Sn\n0.071734 0.500000 0.143467 Sn\n0.295776 0.500000 0.591553 Sn\n",
"nsites": 9,
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],
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"formula_full": "Lu2 Ni1 Sn6",
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}
]
}