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{
"id": "jvasp-68795",
"created_at": "2022-09-04T14:36:11.915361Z",
"updated_at": "2022-09-04T14:36:11.915403Z",
"structure_string": "Be2 Mo1 Pb2\n1.0\n-2.214895 2.214895 5.163186\n2.214895 -2.214895 5.163186\n2.214895 2.214895 -5.163186\nBe Mo Pb\n2 1 2\ndirect\n0.596871 0.596871 0.000000 Be\n0.403130 0.403130 0.000000 Be\n0.000000 0.000000 0.000000 Mo\n0.750001 0.250000 0.500001 Pb\n0.250000 0.750001 0.500001 Pb\n",
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{
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"created_at": "2022-09-04T14:36:21.935800Z",
"updated_at": "2022-09-04T14:36:21.935833Z",
"structure_string": "Ca2 Pd1 N2\n1.0\n3.417370 0.000000 -0.919687\n-0.247468 3.408396 -0.919538\n0.003538 0.004249 6.822115\nCa Pd N\n2 1 2\ndirect\n0.155383 0.155383 0.810766 Ca\n0.844617 0.844618 0.189234 Ca\n0.500000 0.500001 0.500000 Pd\n0.652930 0.652919 0.805860 N\n0.347070 0.347083 0.194140 N\n",
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],
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"volume": 79.48770114405278,
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"formula_full": "Ca2 Pd1 N2",
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{
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"updated_at": "2022-09-04T14:36:22.380424Z",
"structure_string": "Mn1 Cl2 O2\n1.0\n-0.229038 0.000000 -3.382350\n-3.358641 -3.473294 0.243274\n-3.358641 3.473294 0.243274\nMn Cl O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.502118 0.239660 0.239660 Cl\n0.497885 0.760340 0.760340 Cl\n0.000001 0.763185 0.236815 O\n0.000001 0.236815 0.763185 O\n",
"nsites": 5,
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"elements": [
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"O"
],
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"density": 3.305182200110899,
"density_atomic": 0.0630509176814217,
"volume": 79.3009869461944,
"volume_molar": 9.551234115938104,
"formula_full": "Mn1 Cl2 O2",
"formula_reduced": "Mn(ClO)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 65
},
{
"id": "jvasp-2226",
"created_at": "2022-09-04T14:36:31.173195Z",
"updated_at": "2022-09-04T14:36:31.173221Z",
"structure_string": "Pr2 S1 O2\n1.0\n2.006869 -3.475999 0.000000\n2.006869 3.475999 0.000000\n0.000000 0.000000 6.892477\nPr S O\n2 1 2\ndirect\n0.666667 0.333333 0.279479 Pr\n0.333333 0.666667 0.720522 Pr\n0.000000 0.000000 0.000000 S\n0.333333 0.666667 0.370353 O\n0.666667 0.333333 0.629647 O\n",
"nsites": 5,
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"elements": [
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"S",
"O"
],
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"density": 5.972682504591314,
"density_atomic": 0.05199553076475007,
"volume": 96.16211098261753,
"volume_molar": 11.582035362321294,
"formula_full": "Pr2 S1 O2",
"formula_reduced": "Pr2SO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.4985833399999997,
"spacegroup": 164
},
{
"id": "jvasp-99869",
"created_at": "2022-09-04T14:36:33.034996Z",
"updated_at": "2022-09-04T14:36:33.035024Z",
"structure_string": "Mo2 S4 I4\n1.0\n6.665812 -0.021589 1.424698\n-3.238662 5.826198 1.424698\n-0.002363 -0.004002 7.294180\nMo S I\n2 4 4\ndirect\n0.878515 0.121484 0.000000 Mo\n0.121485 0.878516 0.000000 Mo\n0.888093 0.888093 0.296510 S\n0.111908 0.111907 0.703490 S\n0.703157 0.703157 0.145531 S\n0.296843 0.296843 0.854470 S\n0.449962 0.052927 0.236378 I\n0.550039 0.947074 0.763623 I\n0.947074 0.550038 0.763623 I\n0.052927 0.449962 0.236378 I\n",
"nsites": 10,
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"elements": [
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"I"
],
"chemical_system": "I-Mo-S",
"density": 4.859630877771579,
"density_atomic": 0.03535500163126963,
"volume": 282.84541192484426,
"volume_molar": 17.03334883931595,
"formula_full": "Mo2 S4 I4",
"formula_reduced": "Mo(SI)2",
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"energy_above_hull": 1.89127969,
"spacegroup": 12
},
{
"id": "jvasp-8055",
"created_at": "2022-09-04T14:36:30.715285Z",
"updated_at": "2022-09-04T14:36:30.715308Z",
"structure_string": "Ba1 Cu2 S2\n1.0\n3.758000 0.000000 -1.112168\n-0.329143 3.743559 -1.112168\n0.000602 0.000658 6.907233\nBa Cu S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750001 0.500000 Cu\n0.750000 0.250000 0.499999 Cu\n0.638219 0.638219 0.276436 S\n0.361781 0.361782 0.723563 S\n",
"nsites": 5,
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"elements": [
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],
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"density": 5.614086685704843,
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"volume": 97.17848696236648,
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"formula_full": "Ba1 Cu2 S2",
"formula_reduced": "Ba(CuS)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.370119374,
"spacegroup": 139
},
{
"id": "jvasp-63031",
"created_at": "2022-09-04T14:36:11.140725Z",
"updated_at": "2022-09-04T14:36:11.140751Z",
"structure_string": "Ce1 Si2 Au2\n1.0\n-2.178421 2.178421 5.086108\n2.178421 -2.178421 5.086108\n2.178421 2.178421 -5.086108\nCe Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.614472 0.614472 0.000000 Si\n0.385529 0.385529 0.000000 Si\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n",
"nsites": 5,
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"elements": [
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],
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"density": 10.151586549900712,
"density_atomic": 0.051789391132187654,
"volume": 96.54486933893392,
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"formula_full": "Ce1 Si2 Au2",
"formula_reduced": "Ce(SiAu)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-15658",
"created_at": "2022-09-04T14:36:32.615596Z",
"updated_at": "2022-09-04T14:36:32.615633Z",
"structure_string": "Yb1 Si2 Cu2\n1.0\n3.816886 -0.000000 -1.395334\n-0.510091 3.782648 -1.395334\n-0.090542 -0.103570 5.670469\nYb Si Cu\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.619822 0.619822 0.239645 Si\n0.380180 0.380179 0.760358 Si\n0.250001 0.750001 0.500001 Cu\n0.750001 0.250000 0.500001 Cu\n",
"nsites": 5,
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"elements": [
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],
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"density": 7.325485104603333,
"density_atomic": 0.061906723281097586,
"volume": 80.76667177645122,
"volume_molar": 9.72776532309017,
"formula_full": "Yb1 Si2 Cu2",
"formula_reduced": "Yb(CuSi)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 0.8935097599999997,
"spacegroup": 139
},
{
"id": "jvasp-91317",
"created_at": "2022-09-04T14:36:21.698303Z",
"updated_at": "2022-09-04T14:36:21.698328Z",
"structure_string": "Ce2 Bi1 O2\n1.0\n3.871197 0.000000 -1.090819\n-0.307369 3.858975 -1.090819\n-0.099654 -0.107907 7.060977\nCe Bi O\n2 1 2\ndirect\n0.657067 0.657066 0.314132 Ce\n0.342935 0.342934 0.685868 Ce\n0.000000 0.000000 0.000000 Bi\n0.250001 0.750000 0.500000 O\n0.750001 0.250000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"O"
],
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"density": 8.276548294095344,
"density_atomic": 0.047814147941568165,
"volume": 104.57155915672298,
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"formula_full": "Ce2 Bi1 O2",
"formula_reduced": "Ce2BiO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-96631",
"created_at": "2022-09-04T14:36:14.133662Z",
"updated_at": "2022-09-04T14:36:14.133681Z",
"structure_string": "Er8 S8 O4\n1.0\n6.705479 0.000000 -1.140010\n0.000000 6.819105 0.000000\n-0.003320 0.000000 8.183673\nEr S O\n8 8 4\ndirect\n0.177187 0.355012 0.424205 Er\n0.822813 0.644989 0.575794 Er\n0.677188 0.144988 0.424205 Er\n0.250868 0.446011 0.862037 Er\n0.249132 0.946011 0.137963 Er\n0.749132 0.553990 0.137963 Er\n0.750868 0.053990 0.862037 Er\n0.322813 0.855012 0.575794 Er\n0.420984 0.631745 0.318221 S\n0.079016 0.131745 0.681779 S\n0.579016 0.368255 0.681779 S\n0.969530 0.722088 0.923960 S\n0.530470 0.222088 0.076040 S\n0.030470 0.277912 0.076040 S\n0.469530 0.777913 0.923960 S\n0.920984 0.868256 0.318221 S\n0.650005 0.913016 0.616714 O\n0.849996 0.413015 0.383285 O\n0.349996 0.086985 0.383285 O\n0.150004 0.586985 0.616714 O\n",
"nsites": 20,
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"elements": [
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"density": 7.360588487745806,
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"volume": 374.17562887012195,
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"formula_full": "Er8 S8 O4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 14
},
{
"id": "jvasp-92661",
"created_at": "2022-09-04T14:36:18.558002Z",
"updated_at": "2022-09-04T14:36:18.558032Z",
"structure_string": "Dy2 Bi1 O2\n1.0\n3.874551 -0.000000 -0.000000\n-0.000000 3.874551 -0.000000\n-1.937275 -1.937275 6.722912\nDy Bi O\n2 1 2\ndirect\n0.667311 0.667311 0.334623 Dy\n0.332687 0.332687 0.665377 Dy\n0.000000 0.000000 0.000000 Bi\n0.249999 0.749999 0.500000 O\n0.749999 0.249999 0.500000 O\n",
"nsites": 5,
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"elements": [
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"density": 9.31213746229498,
"density_atomic": 0.0495415755506468,
"volume": 100.92533280231378,
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"formula_full": "Dy2 Bi1 O2",
"formula_reduced": "Dy2BiO2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.2437128599999996,
"spacegroup": 139
},
{
"id": "jvasp-92675",
"created_at": "2022-09-04T14:36:11.807205Z",
"updated_at": "2022-09-04T14:36:11.807227Z",
"structure_string": "Pd1 N2 Cl2\n1.0\n0.953119 -0.278197 3.191800\n3.170042 0.723261 0.772640\n-0.607280 9.005593 -1.646032\nPd N Cl\n1 2 2\ndirect\n0.219976 0.005713 -0.001997 Pd\n0.068094 0.617700 0.858902 N\n0.884035 0.881581 0.137095 N\n0.112315 0.714346 0.334200 Cl\n-0.157418 -0.218341 0.661800 Cl\n",
"nsites": 5,
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"elements": [
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],
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"volume": 83.43408503000173,
"volume_molar": 10.049036084649586,
"formula_full": "Pd1 N2 Cl2",
"formula_reduced": "Pd(NCl)2",
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"spacegroup": 5
}
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}