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{
"id": "jvasp-118759",
"created_at": "2022-09-04T14:38:47.351615Z",
"updated_at": "2022-09-04T14:38:47.351642Z",
"structure_string": "Mo1 N1 O2\n1.0\n2.724599 -2.643571 0.063933\n2.724599 2.643571 0.063933\n-0.066497 0.000000 2.774836\nMo N O\n1 1 2\ndirect\n-0.061896 0.061897 0.500001 Mo\n0.643467 0.356535 -0.000001 N\n0.253271 0.334782 0.000169 O\n0.665219 0.746730 0.999831 O\n",
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{
"id": "jvasp-118758",
"created_at": "2022-09-04T14:38:53.654392Z",
"updated_at": "2022-09-04T14:38:53.654409Z",
"structure_string": "Mo1 N1 O1\n1.0\n6.477130 -0.000000 0.000000\n-0.000000 6.477130 0.000000\n0.000000 0.000000 4.762595\nMo N O\n1 1 1\ndirect\n-0.111886 -0.112747 0.000000 Mo\n0.337108 -0.020045 0.000000 N\n-0.019834 0.340347 0.000000 O\n",
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{
"id": "jvasp-118756",
"created_at": "2022-09-04T14:38:49.200169Z",
"updated_at": "2022-09-04T14:38:49.200198Z",
"structure_string": "Na1 Mo1 N1\n1.0\n2.923043 0.000000 0.000000\n0.000000 2.923043 0.000000\n-0.000000 0.000000 7.012874\nNa Mo N\n1 1 1\ndirect\n0.000000 0.000000 0.574798 Na\n0.000000 0.000000 0.020412 Mo\n0.000000 0.000000 0.255895 N\n",
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"elements": [
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"volume": 59.91926043715317,
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"formula_full": "Na1 Mo1 N1",
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{
"id": "jvasp-118753",
"created_at": "2022-09-04T14:38:53.657329Z",
"updated_at": "2022-09-04T14:38:53.657355Z",
"structure_string": "N1 Cl2\n1.0\n4.474429 0.000000 0.199838\n0.000000 3.099683 0.000000\n0.213234 0.000000 4.680731\nN Cl\n1 2\ndirect\n0.565106 0.000000 -0.108479 N\n0.190270 0.000000 -0.021542 Cl\n-0.355376 0.000000 0.530021 Cl\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Cl-N",
"density": 2.176394834841312,
"density_atomic": 0.04630599209286955,
"volume": 64.78643182902363,
"volume_molar": 13.00510039375082,
"formula_full": "N1 Cl2",
"formula_reduced": "NCl2",
"formula_anonymous": "AB2",
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"spacegroup": 6
},
{
"id": "jvasp-118752",
"created_at": "2022-09-04T14:38:50.072906Z",
"updated_at": "2022-09-04T14:38:50.072928Z",
"structure_string": "N1 Cl2\n1.0\n6.171361 0.000000 0.000000\n0.000000 3.759410 0.000000\n0.000000 0.000000 3.136005\nN Cl\n1 2\ndirect\n0.000000 0.274317 0.000000 N\n0.229401 0.022841 0.000000 Cl\n0.770599 0.022841 0.000000 Cl\n",
"nsites": 3,
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"elements": [
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"chemical_system": "Cl-N",
"density": 1.9379579862599947,
"density_atomic": 0.0412328984389507,
"volume": 72.75743674536464,
"volume_molar": 14.605184180579403,
"formula_full": "N1 Cl2",
"formula_reduced": "NCl2",
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"spacegroup": 25
},
{
"id": "jvasp-118751",
"created_at": "2022-09-04T14:38:47.290352Z",
"updated_at": "2022-09-04T14:38:47.290371Z",
"structure_string": "Mo2 Br2\n1.0\n4.595087 -0.390095 0.096238\n-1.709396 -3.138946 0.012800\n-0.443052 3.233339 -7.222891\nMo Br\n2 2\ndirect\n0.877457 -0.037729 0.844405 Mo\n0.533235 0.284844 0.844240 Mo\n0.051760 0.815824 0.537695 Br\n0.358949 0.431350 0.150960 Br\n",
"nsites": 4,
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"elements": [
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"Br"
],
"chemical_system": "Br-Mo",
"density": 5.400143485672216,
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"volume": 108.14373077379902,
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"formula_full": "Mo2 Br2",
"formula_reduced": "MoBr",
"formula_anonymous": "AB",
"energy_above_hull": 2.0129900025,
"spacegroup": 12
},
{
"id": "jvasp-118749",
"created_at": "2022-09-04T14:38:47.285890Z",
"updated_at": "2022-09-04T14:38:47.285918Z",
"structure_string": "Mo1 Br2\n1.0\n4.906902 -0.386595 -0.037976\n4.243017 -5.217706 -0.663394\n-1.159050 -0.550283 -3.001883\nMo Br\n1 2\ndirect\n0.083711 0.858568 0.035542 Mo\n0.752181 0.280115 0.370851 Br\n0.752273 0.768870 0.368655 Br\n",
"nsites": 3,
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"elements": [
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"Br"
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"density": 6.052821971726439,
"density_atomic": 0.04275804219961136,
"volume": 70.16223956173718,
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"formula_full": "Mo1 Br2",
"formula_reduced": "MoBr2",
"formula_anonymous": "AB2",
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"spacegroup": 44
},
{
"id": "jvasp-118748",
"created_at": "2022-09-04T14:38:53.633549Z",
"updated_at": "2022-09-04T14:38:53.633577Z",
"structure_string": "N2 Cl1\n1.0\n4.195051 0.000000 0.000000\n0.000000 6.897198 0.000000\n0.000000 0.000000 2.632190\nN Cl\n2 1\ndirect\n0.131981 0.939999 0.000000 N\n0.868019 0.939999 0.000000 N\n0.000000 0.440002 0.000000 Cl\n",
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"elements": [
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"density": 1.3837759827417477,
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"volume": 76.1600417487017,
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"formula_full": "N2 Cl1",
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"formula_anonymous": "AB2",
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"spacegroup": 47
},
{
"id": "jvasp-118744",
"created_at": "2022-09-04T14:38:50.029220Z",
"updated_at": "2022-09-04T14:38:50.029248Z",
"structure_string": "N1 Cl1\n1.0\n3.531602 -0.000000 0.000000\n-1.765801 3.058457 -0.000000\n-0.000000 0.000000 3.363875\nN Cl\n1 1\ndirect\n0.333333 0.666668 0.000000 N\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 2,
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"elements": [
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"volume": 36.334064458088235,
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"formula_full": "N1 Cl1",
"formula_reduced": "NCl",
"formula_anonymous": "AB",
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"spacegroup": 187
},
{
"id": "jvasp-118743",
"created_at": "2022-09-04T14:38:51.435489Z",
"updated_at": "2022-09-04T14:38:51.435508Z",
"structure_string": "Mn1 Si1 O2\n1.0\n2.977724 -0.000000 -0.000000\n-0.000000 2.977724 0.000000\n-0.000000 0.000000 4.861638\nMn Si O\n1 1 2\ndirect\n0.499999 0.499999 0.440268 Mn\n0.000000 0.000000 -0.024415 Si\n0.000000 0.000000 0.624761 O\n0.499999 0.499999 0.969387 O\n",
"nsites": 4,
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"elements": [
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"density": 4.4307762019995245,
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"volume": 43.107367354336,
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"formula_full": "Mn1 Si1 O2",
"formula_reduced": "MnSiO2",
"formula_anonymous": "ABC2",
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"spacegroup": 99
},
{
"id": "jvasp-118742",
"created_at": "2022-09-04T14:38:28.609052Z",
"updated_at": "2022-09-04T14:38:28.609074Z",
"structure_string": "Mn1 Si1 O4\n1.0\n-1.810622 1.810622 4.381812\n1.810622 -1.810622 4.381812\n1.810622 1.810622 -4.381812\nMn Si O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.749998 0.250000 0.499999 Si\n0.949239 0.449240 0.499999 O\n0.782707 0.782707 0.000000 O\n0.550758 0.050759 0.499999 O\n0.217292 0.217292 0.000000 O\n",
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"formula_full": "Mn1 Si1 O4",
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},
{
"id": "jvasp-118741",
"created_at": "2022-09-04T14:38:50.030787Z",
"updated_at": "2022-09-04T14:38:50.030797Z",
"structure_string": "Mn1 Sb1 O4\n1.0\n4.695675 0.000000 -0.014314\n0.000000 3.089726 0.000000\n-2.017833 0.000000 4.917856\nMn Sb O\n1 1 4\ndirect\n0.500000 0.500001 0.000000 Mn\n0.500000 0.000000 0.500000 Sb\n0.718052 0.000000 0.227645 O\n0.726072 0.500001 0.762432 O\n0.281948 0.000000 0.772356 O\n0.273927 0.500001 0.237569 O\n",
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"volume": 71.26073047968754,
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}