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{
"id": "jvasp-14516",
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{
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"structure_string": "Ca2 Ge1\n1.0\n3.573807 3.573807 -0.000000\n3.573807 -0.000000 -3.573807\n0.000000 3.573807 -3.573807\nCa Ge\n2 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750001 0.750001 0.750001 Ca\n0.000000 0.000000 0.000000 Ge\n",
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"volume": 91.29001556154518,
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{
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"created_at": "2022-09-04T14:38:17.338501Z",
"updated_at": "2022-09-04T14:38:17.338533Z",
"structure_string": "Ca2 Ga7 Au1\n1.0\n4.255480 0.000000 0.000000\n0.000000 4.255480 0.000000\n0.000000 0.000000 11.255325\nCa Ga Au\n2 7 1\ndirect\n0.000000 0.000000 0.002316 Ca\n0.500000 0.500000 0.499692 Ca\n-0.000000 0.500000 0.252400 Ga\n0.500000 0.000000 0.747876 Ga\n0.500000 0.000000 0.252400 Ga\n-0.000000 0.500000 0.747876 Ga\n0.000000 0.000000 0.610864 Ga\n0.000000 0.000000 0.390571 Ga\n0.500000 0.500000 0.886009 Ga\n0.500000 0.500000 0.109993 Au\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Au-Ca-Ga",
"density": 6.233896475917769,
"density_atomic": 0.049061955320447104,
"volume": 203.8239188529119,
"volume_molar": 12.274563295870534,
"formula_full": "Ca2 Ga7 Au1",
"formula_reduced": "Ca2Ga7Au",
"formula_anonymous": "AB2C7",
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"spacegroup": 99
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{
"id": "jvasp-102799",
"created_at": "2022-09-04T14:36:41.268126Z",
"updated_at": "2022-09-04T14:36:41.268152Z",
"structure_string": "Ca2 Ga7 Ag1\n1.0\n4.305574 0.000000 0.000000\n0.000000 4.305574 0.000000\n-0.000000 0.000000 10.993190\nCa Ga Ag\n2 7 1\ndirect\n0.500000 -0.000000 0.752539 Ca\n-0.000000 0.500000 0.247461 Ca\n-0.000000 0.500000 0.862311 Ga\n0.500000 -0.000000 0.362615 Ga\n0.500000 -0.000000 0.137689 Ga\n-0.000000 0.500000 0.637385 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 -0.000000 Ag\n",
"nsites": 10,
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"density": 5.508897306906721,
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"volume": 203.79139860576888,
"volume_molar": 12.27260488081208,
"formula_full": "Ca2 Ga7 Ag1",
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"formula_anonymous": "AB2C7",
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"spacegroup": 115
},
{
"id": "jvasp-21687",
"created_at": "2022-09-04T14:38:34.238637Z",
"updated_at": "2022-09-04T14:38:34.238656Z",
"structure_string": "Ca2 Ga6 Ni4\n1.0\n5.182414 0.000000 0.000000\n0.000000 6.097272 -1.299989\n0.000000 0.013515 6.234301\nCa Ga Ni\n2 6 4\ndirect\n0.250000 0.345024 0.345024 Ca\n0.749999 0.654976 0.654976 Ca\n0.749999 0.464392 0.096602 Ga\n0.749999 0.096603 0.464392 Ga\n0.250000 0.535608 0.903397 Ga\n0.749999 0.046560 0.046560 Ga\n0.250000 0.953441 0.953440 Ga\n0.250000 0.903398 0.535608 Ga\n0.500000 0.787803 0.212196 Ni\n0.000000 0.787803 0.212196 Ni\n0.000000 0.212197 0.787803 Ni\n0.500000 0.212197 0.787803 Ni\n",
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"density": 6.178107596001023,
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"volume": 197.08615901415584,
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"formula_full": "Ca2 Ga6 Ni4",
"formula_reduced": "CaGa3Ni2",
"formula_anonymous": "AB2C3",
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"spacegroup": 63
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{
"id": "jvasp-112481",
"created_at": "2022-09-04T14:38:40.730896Z",
"updated_at": "2022-09-04T14:38:40.730924Z",
"structure_string": "Ca2 Ga4 S8\n1.0\n5.882266 0.037874 0.000000\n-2.802281 5.172012 0.000000\n0.000000 0.000000 10.142938\nCa Ga S\n2 4 8\ndirect\n0.500000 0.499999 0.750000 Ca\n0.500000 0.499999 0.250000 Ca\n0.770108 0.233988 0.500000 Ga\n0.229892 0.766011 0.500000 Ga\n0.766011 0.229891 -0.000000 Ga\n0.233989 0.770107 -0.000000 Ga\n0.353178 0.196207 0.500000 S\n0.646822 0.803792 0.500000 S\n0.803793 0.646821 -0.000000 S\n0.196207 0.353178 -0.000000 S\n0.500000 -0.000000 0.827404 S\n-0.000000 0.500000 0.672597 S\n0.500000 -0.000000 0.172597 S\n-0.000000 0.500000 0.327403 S\n",
"nsites": 14,
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"elements": [
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"Ga",
"S"
],
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"density": 3.3009940677416045,
"density_atomic": 0.04521136787979325,
"volume": 309.6566340842157,
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"formula_full": "Ca2 Ga4 S8",
"formula_reduced": "Ca(GaS2)2",
"formula_anonymous": "AB2C4",
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{
"id": "jvasp-90873",
"created_at": "2022-09-04T14:36:09.984147Z",
"updated_at": "2022-09-04T14:36:09.984162Z",
"structure_string": "Ca2 Ga4 Ni2\n1.0\n4.044830 0.000000 -0.000000\n-2.022415 5.148794 -0.000000\n-0.000000 0.000000 6.927487\nCa Ga Ni\n2 4 2\ndirect\n0.441478 0.882956 0.750000 Ca\n0.558521 0.117043 0.250000 Ca\n0.157849 0.315699 0.944601 Ga\n0.842149 0.684300 0.055399 Ga\n0.157849 0.315699 0.555399 Ga\n0.842149 0.684300 0.444601 Ga\n0.282357 0.564715 0.250000 Ni\n0.717642 0.435284 0.750000 Ni\n",
"nsites": 8,
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"formula_full": "Ca2 Ga4 Ni2",
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"formula_anonymous": "ABC2",
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"spacegroup": 63
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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
},
{
"id": "jvasp-15783",
"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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"spacegroup": 129
},
{
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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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"spacegroup": 129
},
{
"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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"formula_full": "Ca2 Ga2 H10",
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]
}