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{
"id": "jvasp-79824",
"created_at": "2022-09-04T14:37:16.336903Z",
"updated_at": "2022-09-04T14:37:16.336915Z",
"structure_string": "Fe2 S2\n1.0\n3.337686 0.000000 -0.000000\n1.668842 2.890520 -0.000000\n-0.000000 -0.000000 5.114450\nFe S\n2 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.666666 0.666667 0.250005 S\n0.333334 0.333333 0.749995 S\n",
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{
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"structure_string": "Fe2 S2\n1.0\n1.668841 -2.890518 -0.000000\n1.668841 2.890518 0.000000\n-0.000000 0.000000 5.114456\nFe S\n2 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.333332 0.666667 0.750001 S\n0.666667 0.333332 0.250000 S\n",
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{
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"structure_string": "Li4 Cr2 P4 O14\n1.0\n5.302177 0.025123 0.000959\n-2.442950 6.592284 -0.000445\n-0.001562 -0.000005 8.455035\nLi Cr P O\n4 2 4 14\ndirect\n0.241786 0.901621 0.828567 Li\n0.758215 0.098378 0.328567 Li\n0.414910 0.635112 0.652087 Li\n0.585088 0.364886 0.152086 Li\n0.457872 0.267034 0.510560 Cr\n0.542128 0.732965 0.010561 Cr\n0.172524 0.929979 0.215374 P\n0.827475 0.070019 0.715374 P\n0.166481 0.520944 0.310485 P\n0.833519 0.479056 0.810486 P\n0.636050 0.469598 0.675818 O\n0.363949 0.530400 0.175818 O\n0.883558 0.381991 0.277333 O\n0.116441 0.618006 0.777334 O\n0.832554 0.250442 0.837144 O\n0.167446 0.749557 0.337143 O\n0.109453 0.065663 0.699301 O\n0.296879 0.895705 0.057976 O\n0.372134 0.119833 0.296222 O\n0.627867 0.880166 0.796223 O\n0.274997 0.470861 0.467187 O\n0.890548 0.934337 0.199301 O\n0.703120 0.104293 0.557976 O\n0.725004 0.529137 0.967187 O\n",
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"formula_full": "Li4 Cr2 P4 O14",
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{
"id": "jvasp-79958",
"created_at": "2022-09-04T14:37:03.430378Z",
"updated_at": "2022-09-04T14:37:03.430394Z",
"structure_string": "Ti1 Mn1 Co2\n1.0\n0.000005 2.911132 2.911132\n2.911132 0.000004 2.911131\n2.911131 2.911131 0.000004\nTi Mn Co\n1 1 2\ndirect\n0.749998 0.750001 0.750000 Ti\n0.250002 0.250001 0.250002 Mn\n0.999998 0.000001 0.000001 Co\n0.499999 0.500001 0.500000 Co\n",
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"volume": 49.341744116775516,
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"formula_full": "Ti1 Mn1 Co2",
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"spacegroup": 225
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{
"id": "jvasp-104161",
"created_at": "2022-09-04T14:36:55.181669Z",
"updated_at": "2022-09-04T14:36:55.181688Z",
"structure_string": "H3 C3 S2 N1\n1.0\n4.814992 0.006752 0.590020\n0.298962 4.490295 2.479586\n-0.017988 0.010648 5.138572\nH C S N\n3 3 2 1\ndirect\n0.877742 0.600828 0.697556 H\n0.401816 0.731598 0.763585 H\n0.926063 0.797373 0.891467 H\n0.901953 0.573139 0.921012 C\n0.638694 0.457023 0.118089 C\n0.165145 0.376593 0.037738 C\n0.624549 0.284095 0.483426 S\n0.179209 0.011208 0.210787 S\n0.401817 0.534009 0.961027 N\n",
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"volume": 111.01143363438032,
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"formula_full": "H3 C3 S2 N1",
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{
"id": "jvasp-15134",
"created_at": "2022-09-04T14:36:09.620234Z",
"updated_at": "2022-09-04T14:36:09.620247Z",
"structure_string": "Tb1 Ni1 C2\n1.0\n3.610116 0.000000 0.000000\n0.000000 3.618730 -1.078637\n0.000000 0.001942 3.776064\nTb Ni C\n1 1 2\ndirect\n0.000000 -0.001314 0.001314 Tb\n0.500001 0.611973 0.388025 Ni\n0.500001 0.451571 0.850229 C\n0.500001 0.149769 0.548427 C\n",
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{
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"created_at": "2022-09-04T14:37:42.136120Z",
"updated_at": "2022-09-04T14:37:42.136144Z",
"structure_string": "Ta6 Si7 Ni16\n1.0\n6.900336 -0.000000 3.983910\n2.300112 6.505699 3.983910\n-0.000000 -0.000000 7.967821\nTa Si Ni\n6 7 16\ndirect\n0.797872 0.202128 0.202128 Ta\n0.202128 0.202128 0.797872 Ta\n0.797872 0.202128 0.797872 Ta\n0.202128 0.797872 0.202128 Ta\n0.202128 0.797872 0.797872 Ta\n0.797872 0.797872 0.202128 Ta\n0.500000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n-0.000000 0.500000 0.000000 Si\n-0.000000 0.500000 0.500000 Si\n0.500000 0.500000 -0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 -0.000000 Si\n0.833401 0.833401 0.499798 Ni\n0.166599 0.166599 0.166599 Ni\n0.616634 0.616634 0.616633 Ni\n0.383366 0.383366 0.849900 Ni\n0.383366 0.849900 0.383366 Ni\n0.616634 0.150100 0.616633 Ni\n0.150100 0.616634 0.616634 Ni\n0.616634 0.616634 0.150100 Ni\n0.833401 0.833401 0.833400 Ni\n0.166599 0.166599 0.500201 Ni\n0.166599 0.500201 0.166599 Ni\n0.500202 0.166599 0.166599 Ni\n0.833401 0.499799 0.833400 Ni\n0.499799 0.833401 0.833401 Ni\n0.849900 0.383366 0.383366 Ni\n0.383366 0.383366 0.383366 Ni\n",
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"formula_full": "Ta6 Si7 Ni16",
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{
"id": "jvasp-117993",
"created_at": "2022-09-04T14:38:52.425152Z",
"updated_at": "2022-09-04T14:38:52.425180Z",
"structure_string": "Ca2 Ti1 O3\n1.0\n0.000000 6.943894 2.308555\n2.308253 0.000000 2.308555\n2.308253 6.943894 0.000000\nCa Ti O\n2 1 3\ndirect\n0.897742 0.571896 0.428103 Ca\n0.571895 0.897742 0.102257 Ca\n0.234857 0.234858 0.765141 Ti\n0.392785 0.076873 0.923126 O\n0.076873 0.392785 0.607214 O\n0.734929 0.734929 0.265070 O\n",
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{
"id": "jvasp-49175",
"created_at": "2022-09-04T14:37:17.944293Z",
"updated_at": "2022-09-04T14:37:17.944316Z",
"structure_string": "Sb8 O16\n1.0\n6.478490 0.000000 3.740358\n2.159496 6.107979 3.740358\n0.000000 0.000000 7.480717\nSb O\n8 16\ndirect\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 -0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n-0.000000 -0.000000 0.500000 Sb\n0.500000 -0.000000 0.000000 Sb\n0.000000 0.500000 -0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.104306 0.104306 0.645694 O\n0.104307 0.645694 0.104306 O\n0.354307 0.895694 0.354307 O\n0.895694 0.354306 0.895694 O\n0.625000 0.625000 0.625000 O\n0.895694 0.895694 0.354307 O\n0.645694 0.104306 0.104307 O\n0.645694 0.645694 0.104307 O\n0.645694 0.104306 0.645694 O\n0.354307 0.895694 0.895694 O\n0.104307 0.645694 0.645694 O\n0.875000 0.875000 0.875001 O\n0.125000 0.125000 0.125000 O\n0.375000 0.375000 0.375000 O\n0.354307 0.354306 0.895694 O\n0.895694 0.354306 0.354307 O\n",
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{
"id": "jvasp-101654",
"created_at": "2022-09-04T14:36:52.543555Z",
"updated_at": "2022-09-04T14:36:52.543577Z",
"structure_string": "Sr2 Rh2 O6\n1.0\n4.815988 0.013027 -2.898210\n-1.532782 4.565577 -2.898210\n-0.009341 -0.013027 5.620789\nSr Rh O\n2 2 6\ndirect\n0.750001 0.250000 0.500001 Sr\n0.250001 0.750000 0.500001 Sr\n0.000000 0.000000 0.000000 Rh\n0.500001 0.500001 0.000001 Rh\n0.690178 0.190178 0.880357 O\n0.309823 0.809823 0.119644 O\n0.190178 0.309822 0.500000 O\n0.809823 0.690179 0.500001 O\n0.250000 0.250000 0.000000 O\n0.750001 0.750001 0.000001 O\n",
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},
{
"id": "jvasp-9679",
"created_at": "2022-09-04T14:38:09.666516Z",
"updated_at": "2022-09-04T14:38:09.666537Z",
"structure_string": "Th2 Ti4 O12\n1.0\n4.942214 -0.006617 1.746992\n1.903739 6.477283 1.569834\n-0.000153 -0.004930 6.931362\nTh Ti O\n2 4 12\ndirect\n0.750000 0.187614 0.812385 Th\n0.250000 0.812385 0.187614 Th\n0.937848 0.352290 0.188888 Ti\n0.562152 0.811111 0.647709 Ti\n0.062152 0.647709 0.811111 Ti\n0.437848 0.188888 0.352290 Ti\n0.971020 0.729587 0.547828 O\n0.528980 0.452171 0.270412 O\n0.156229 0.904114 0.823068 O\n0.469322 0.881636 0.397712 O\n0.656229 0.823068 0.904114 O\n0.471020 0.547828 0.729587 O\n0.028981 0.270412 0.452171 O\n0.969322 0.397712 0.881637 O\n0.530679 0.118363 0.602287 O\n0.030679 0.602287 0.118363 O\n0.843771 0.095885 0.176931 O\n0.343771 0.176931 0.095885 O\n",
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{
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"structure_string": "Fe12 S12\n1.0\n0.000000 6.545881 0.012386\n5.665324 0.000000 0.000000\n0.000000 -0.167124 -7.981970\nFe S\n12 12\ndirect\n0.540695 0.727634 0.076641 Fe\n0.092418 0.299255 0.563194 Fe\n0.092418 0.200745 0.063194 Fe\n0.907583 0.700745 0.436806 Fe\n0.825571 0.207991 0.787727 Fe\n0.174429 0.707991 0.712272 Fe\n0.907583 0.799254 0.936806 Fe\n0.825571 0.292009 0.287727 Fe\n0.540695 0.772364 0.576641 Fe\n0.459305 0.272365 0.923359 Fe\n0.459305 0.227635 0.423359 Fe\n0.174429 0.792008 0.212272 Fe\n0.871375 0.933757 0.188119 S\n0.128625 0.433757 0.311881 S\n0.242132 0.914591 0.477320 S\n0.757868 0.414591 0.022680 S\n0.757868 0.085409 0.522680 S\n0.407200 0.426319 0.661743 S\n0.592801 0.926318 0.838257 S\n0.592801 0.573680 0.338257 S\n0.407199 0.073681 0.161743 S\n0.871376 0.566242 0.688119 S\n0.242133 0.585408 0.977320 S\n0.128625 0.066242 0.811881 S\n",
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}
]
}