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{
"id": "jvasp-118022",
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"updated_at": "2022-09-04T14:38:49.543696Z",
"structure_string": "Mn1 H1 Cl1\n1.0\n4.135054 -0.000000 -0.000000\n0.000000 4.135054 0.000000\n-0.000000 0.000000 6.992375\nMn H Cl\n1 1 1\ndirect\n0.000000 0.000000 -0.010079 Mn\n0.000000 0.000000 0.756626 H\n0.000000 0.000000 0.300024 Cl\n",
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{
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"structure_string": "Mg1 H2 Cl1\n1.0\n-1.621194 1.621194 4.322508\n1.621194 -1.621194 4.322508\n1.621194 1.621194 -4.322508\nMg H Cl\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 H\n0.250000 0.749998 0.499998 H\n0.749998 0.250000 0.499998 Cl\n",
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{
"id": "jvasp-118020",
"created_at": "2022-09-04T14:38:49.502200Z",
"updated_at": "2022-09-04T14:38:49.502218Z",
"structure_string": "Mg2 H1 Cl1\n1.0\n3.156678 0.000000 0.000000\n-0.000000 3.156678 0.000000\n-0.000000 -0.000000 6.796355\nMg H Cl\n2 1 1\ndirect\n0.000000 0.000000 0.705160 Mg\n0.000000 0.000000 0.294840 Mg\n0.500001 0.500001 0.500000 H\n0.500001 0.500001 0.000000 Cl\n",
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"volume": 67.72306774534692,
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"formula_full": "Mg2 H1 Cl1",
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},
{
"id": "jvasp-11802",
"created_at": "2022-09-04T14:37:05.605355Z",
"updated_at": "2022-09-04T14:37:05.605372Z",
"structure_string": "Ba2 Ca1 W1 O6\n1.0\n5.170504 0.000000 -2.982799\n-1.720740 4.875774 -2.982799\n0.009088 0.012844 5.988533\nBa Ca W O\n2 1 1 6\ndirect\n0.250000 0.749999 0.499999 Ba\n0.749998 0.249998 0.499998 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.499998 0.999998 W\n0.755837 0.701979 -0.000001 O\n0.298020 0.755837 -0.000001 O\n0.701980 0.244162 -0.000000 O\n0.244161 0.298020 -0.000000 O\n0.270752 0.270753 0.541505 O\n0.729246 0.729246 0.458493 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.5225263715012,
"density_atomic": 0.06606400867178015,
"volume": 151.36835019627853,
"volume_molar": 9.115615114909629,
"formula_full": "Ba2 Ca1 W1 O6",
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{
"id": "jvasp-118019",
"created_at": "2022-09-04T14:38:49.051295Z",
"updated_at": "2022-09-04T14:38:49.051330Z",
"structure_string": "Mg1 H1 Cl1\n1.0\n5.682190 -1.363197 0.000000\n-4.116200 4.147005 0.000000\n0.000000 0.000000 4.326283\nMg H Cl\n1 1 1\ndirect\n0.644276 0.689144 0.000000 Mg\n0.052556 0.281225 0.000000 H\n0.303166 0.029628 0.000000 Cl\n",
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"volume": 77.66923456786772,
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},
{
"id": "jvasp-118018",
"created_at": "2022-09-04T14:38:47.920276Z",
"updated_at": "2022-09-04T14:38:47.920289Z",
"structure_string": "Mg2 H3 Cl1\n1.0\n3.449353 0.000000 -0.000000\n-1.724677 2.987228 0.000000\n-0.000000 0.000000 6.224439\nMg H Cl\n2 3 1\ndirect\n0.666665 0.333333 0.179087 Mg\n0.333331 0.666667 0.820913 Mg\n0.666665 0.333333 0.838655 H\n0.333331 0.666667 0.161345 H\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 Cl\n",
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{
"id": "jvasp-118017",
"created_at": "2022-09-04T14:38:30.568289Z",
"updated_at": "2022-09-04T14:38:30.568320Z",
"structure_string": "Mg1 H1 Cl1\n1.0\n3.389508 0.000000 0.000000\n0.000000 3.389508 -0.000000\n0.000000 0.000000 6.730148\nMg H Cl\n1 1 1\ndirect\n0.000000 -0.000000 0.672342 Mg\n0.000000 -0.000000 0.040710 H\n0.000000 -0.000000 0.239767 Cl\n",
"nsites": 3,
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{
"id": "jvasp-118015",
"created_at": "2022-09-04T14:38:30.544946Z",
"updated_at": "2022-09-04T14:38:30.544972Z",
"structure_string": "Mg1 H1 Cl2\n1.0\n3.844676 0.000000 0.000000\n0.000000 3.844676 0.000000\n0.000000 0.000000 4.612464\nMg H Cl\n1 1 2\ndirect\n0.500001 0.500001 0.502567 Mg\n0.000000 0.000000 0.002422 H\n0.000000 0.000000 0.502458 Cl\n0.500001 0.500001 0.002552 Cl\n",
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"formula_full": "Mg1 H1 Cl2",
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"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-118014",
"created_at": "2022-09-04T14:38:30.497491Z",
"updated_at": "2022-09-04T14:38:30.497516Z",
"structure_string": "Cd1 Sn1 Te1\n1.0\n3.128627 -0.000000 -0.000000\n0.000000 3.128627 0.000000\n0.000000 0.000000 9.220585\nCd Sn Te\n1 1 1\ndirect\n0.000000 0.000000 0.372924 Cd\n0.000000 0.000000 0.700208 Sn\n0.000000 0.000000 0.038550 Te\n",
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{
"id": "jvasp-118013",
"created_at": "2022-09-04T14:38:54.106384Z",
"updated_at": "2022-09-04T14:38:54.106419Z",
"structure_string": "Cd1 P1 S4\n1.0\n-3.210766 2.493801 4.401914\n3.210766 -2.493801 4.401914\n3.210766 2.493801 -4.401914\nCd P S\n1 1 4\ndirect\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 P\n0.628036 0.675730 0.568633 S\n0.371964 -0.059405 0.047693 S\n0.892902 0.324269 -0.047694 S\n0.107098 0.059403 0.431367 S\n",
"nsites": 6,
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{
"id": "jvasp-118011",
"created_at": "2022-09-04T14:38:54.021070Z",
"updated_at": "2022-09-04T14:38:54.021099Z",
"structure_string": "Cd1 O3\n1.0\n3.148097 0.099649 0.195998\n0.098273 -3.181126 0.019593\n0.550766 2.750221 -5.564221\nCd O\n1 3\ndirect\n0.005732 0.042292 0.015137 Cd\n0.511176 0.536581 0.011932 O\n0.091167 0.356459 0.594542 O\n0.272544 0.453217 0.437454 O\n",
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{
"id": "jvasp-118010",
"created_at": "2022-09-04T14:38:49.471498Z",
"updated_at": "2022-09-04T14:38:49.471527Z",
"structure_string": "Cd2 O1\n1.0\n3.420667 0.000000 0.008551\n0.000000 3.369041 0.000000\n-0.014895 0.000000 5.656222\nCd O\n2 1\ndirect\n-0.199940 0.000000 -0.141062 Cd\n0.299821 0.000000 0.454381 Cd\n0.300118 0.000000 0.086681 O\n",
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