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{
"id": "jvasp-58482",
"created_at": "2022-09-04T14:37:59.574124Z",
"updated_at": "2022-09-04T14:37:59.574154Z",
"structure_string": "Ca2 Fe4 S8\n1.0\n5.950471 -0.000000 -3.124074\n-1.640178 5.719960 -3.124073\n0.077733 0.103155 7.377075\nCa Fe S\n2 4 8\ndirect\n0.375000 0.625001 0.750000 Ca\n0.625000 0.375000 0.250000 Ca\n-0.000000 0.000000 0.500000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.791679 0.810502 0.583360 S\n0.727142 0.208321 0.916640 S\n0.189498 0.208321 0.916640 S\n0.208320 0.189499 0.416640 S\n0.208320 0.727143 0.416641 S\n0.272857 0.791680 0.083360 S\n0.791679 0.272858 0.583360 S\n0.810501 0.791680 0.083360 S\n",
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{
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"structure_string": "Ca2 Fe4 S8\n1.0\n6.882369 0.019978 0.012223\n3.423647 6.135918 0.017815\n3.425714 1.857738 5.846611\nCa Fe S\n2 4 8\ndirect\n0.999992 0.000015 0.000000 Ca\n0.000006 0.500004 0.499981 Ca\n0.499985 -0.000006 0.499999 Fe\n0.500006 0.000004 0.999980 Fe\n0.000026 0.999992 0.499998 Fe\n0.499995 0.500009 0.499999 Fe\n0.270483 0.760133 0.698910 S\n0.698947 0.761967 0.261951 S\n0.270492 0.198876 0.260143 S\n0.722910 0.238014 0.737998 S\n0.729526 0.801133 0.739819 S\n0.301048 0.238042 0.738028 S\n0.277109 0.761990 0.261978 S\n0.729512 0.239840 0.301134 S\n",
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"volume": 246.09471069142714,
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"formula_full": "Ca2 Fe4 S8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-100030",
"created_at": "2022-09-04T14:36:36.010027Z",
"updated_at": "2022-09-04T14:36:36.010050Z",
"structure_string": "Ca2 Ga1 Ag1\n1.0\n5.957486 0.009507 0.000000\n-4.632593 3.745772 0.000000\n0.000000 0.000000 4.659178\nCa Ga Ag\n2 1 1\ndirect\n0.357276 0.642724 0.000000 Ca\n0.645381 0.354620 0.500000 Ca\n0.928283 0.071718 0.500000 Ga\n0.069062 0.930938 0.000000 Ag\n",
"nsites": 4,
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"density": 4.108403537784802,
"density_atomic": 0.038396358000354056,
"volume": 104.17654716010085,
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"formula_full": "Ca2 Ga1 Ag1",
"formula_reduced": "Ca2GaAg",
"formula_anonymous": "ABC2",
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"spacegroup": 38
},
{
"id": "jvasp-92360",
"created_at": "2022-09-04T14:36:00.572246Z",
"updated_at": "2022-09-04T14:36:00.572272Z",
"structure_string": "Ca2 Ga1 Cu2\n1.0\n3.951522 0.000000 -1.603258\n-1.071401 4.673695 -2.640664\n-0.019583 -0.033118 5.622986\nCa Ga Cu\n2 1 2\ndirect\n0.802163 0.302162 0.604324 Ca\n0.197838 0.697837 0.395676 Ca\n0.000000 0.000000 0.000000 Ga\n0.500000 0.737357 -0.000000 Cu\n0.500000 0.262642 -0.000000 Cu\n",
"nsites": 5,
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"volume": 103.29727801543223,
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"formula_full": "Ca2 Ga1 Cu2",
"formula_reduced": "Ca2GaCu2",
"formula_anonymous": "AB2C2",
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"spacegroup": 71
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{
"id": "jvasp-109504",
"created_at": "2022-09-04T14:38:28.090583Z",
"updated_at": "2022-09-04T14:38:28.090609Z",
"structure_string": "Ca2 Ga1 Hg1\n1.0\n4.541788 -0.000000 2.622203\n1.513929 4.282039 2.622203\n-0.000000 -0.000000 5.244405\nCa Ga Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Hg\n",
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{
"id": "jvasp-113786",
"created_at": "2022-09-04T14:38:49.770948Z",
"updated_at": "2022-09-04T14:38:49.770957Z",
"structure_string": "Ca2 Ga1 Si1\n1.0\n5.916616 0.001346 0.000000\n-4.261171 4.104725 0.000000\n0.000000 0.000000 4.098433\nCa Ga Si\n2 1 1\ndirect\n0.360335 0.639664 0.500000 Ca\n0.640928 0.359073 0.000000 Ca\n0.069266 0.930733 0.500000 Ga\n0.929473 0.070529 0.000000 Si\n",
"nsites": 4,
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"formula_full": "Ca2 Ga1 Si1",
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"formula_anonymous": "ABC2",
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{
"id": "jvasp-15694",
"created_at": "2022-09-04T14:36:56.526935Z",
"updated_at": "2022-09-04T14:36:56.526959Z",
"structure_string": "Ca2 Ga2\n1.0\n3.797821 0.000000 -1.391130\n0.000000 4.410162 0.000000\n0.066543 -0.000000 6.061305\nCa Ga\n2 2\ndirect\n0.645568 0.250000 0.291136 Ca\n0.354431 0.750000 0.708863 Ca\n0.929919 0.250000 0.859839 Ga\n0.070080 0.750000 0.140160 Ga\n",
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"volume": 101.9290814818415,
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"formula_full": "Ca2 Ga2",
"formula_reduced": "CaGa",
"formula_anonymous": "AB",
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"spacegroup": 63
},
{
"id": "jvasp-106375",
"created_at": "2022-09-04T14:38:40.223907Z",
"updated_at": "2022-09-04T14:38:40.223940Z",
"structure_string": "Ca2 Ga2 Cu2\n1.0\n4.336700 0.008025 3.404636\n2.057073 3.817784 3.404636\n0.031441 0.018813 7.202522\nCa Ga Cu\n2 2 2\ndirect\n0.552723 0.552720 0.693335 Ca\n0.447278 0.447276 0.306667 Ca\n0.830493 0.830491 0.106847 Ga\n0.169507 0.169506 0.893155 Ga\n0.164349 0.164348 0.272130 Cu\n0.835652 0.835649 0.727872 Cu\n",
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"volume": 118.57643067427755,
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"formula_full": "Ca2 Ga2 Cu2",
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"spacegroup": 12
},
{
"id": "jvasp-112335",
"created_at": "2022-09-04T14:38:26.338084Z",
"updated_at": "2022-09-04T14:38:26.338100Z",
"structure_string": "Ca2 Ga2 H10\n1.0\n4.302044 0.000000 0.000000\n-0.000000 6.379686 1.474193\n-0.000000 0.013632 6.688306\nCa Ga H\n2 2 10\ndirect\n0.998861 0.827898 0.673888 Ca\n0.498862 0.172102 0.326112 Ca\n0.242255 0.712316 0.202304 Ga\n0.742255 0.287684 0.797696 Ga\n0.071439 0.660738 0.006550 H\n0.571438 0.339262 -0.006551 H\n0.498131 0.871720 0.582157 H\n0.998131 0.128281 0.417843 H\n0.465053 0.521632 0.298500 H\n0.965053 0.478368 0.701500 H\n0.446479 0.920203 0.129391 H\n0.946479 0.079797 0.870609 H\n0.979577 0.742376 0.359594 H\n0.479578 0.257624 0.640406 H\n",
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{
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"created_at": "2022-09-04T14:38:53.828004Z",
"updated_at": "2022-09-04T14:38:53.828031Z",
"structure_string": "Ca2 Ga2 N2\n1.0\n3.576440 0.000000 0.000000\n0.000000 3.576440 -0.000000\n0.000000 0.000000 7.530186\nCa Ga N\n2 2 2\ndirect\n0.000000 0.500000 0.648313 Ca\n0.500000 0.000000 0.351688 Ca\n0.500000 0.000000 0.918533 Ga\n0.000000 0.500000 0.081468 Ga\n0.500000 0.000000 0.670716 N\n0.000000 0.500000 0.329284 N\n",
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"formula_full": "Ca2 Ga2 N2",
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{
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"created_at": "2022-09-04T14:35:45.835339Z",
"updated_at": "2022-09-04T14:35:45.835359Z",
"structure_string": "Ca2 Ga2 N2\n1.0\n3.580103 0.000000 0.000000\n0.000000 3.580103 -0.000000\n0.000000 0.000000 7.527258\nCa Ga N\n2 2 2\ndirect\n0.000000 0.500000 0.648585 Ca\n0.500000 0.000000 0.351415 Ca\n0.500000 0.000000 0.918819 Ga\n0.000000 0.500000 0.081181 Ga\n0.500000 0.000000 0.671164 N\n0.000000 0.500000 0.328837 N\n",
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"volume": 96.47790071328652,
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"formula_full": "Ca2 Ga2 N2",
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},
{
"id": "jvasp-16464",
"created_at": "2022-09-04T14:37:37.468677Z",
"updated_at": "2022-09-04T14:37:37.468704Z",
"structure_string": "Ca2 Ga4\n1.0\n2.236646 -3.873985 0.000000\n2.236646 3.873985 -0.000000\n-0.000000 0.000000 7.344703\nCa Ga\n2 4\ndirect\n0.000000 0.000000 0.750000 Ca\n0.000000 0.000000 0.250000 Ca\n0.333334 0.666668 0.955714 Ga\n0.666668 0.333334 0.455714 Ga\n0.666668 0.333334 0.044285 Ga\n0.333334 0.666668 0.544285 Ga\n",
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"spacegroup": 194
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}