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{
"id": "jvasp-75655",
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{
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"structure_string": "Mo4 As6\n1.0\n3.220460 0.000000 0.648643\n1.409852 6.690157 1.319184\n0.011252 -0.001965 8.263109\nMo As\n4 6\ndirect\n0.247894 0.876811 0.627398 Mo\n0.752104 0.123190 0.372601 Mo\n0.350123 0.433122 0.866630 Mo\n0.649875 0.566879 0.133369 Mo\n0.128337 0.790689 0.952636 As\n0.871662 0.209313 0.047363 As\n0.414357 0.857578 0.313707 As\n0.585642 0.142424 0.686292 As\n0.105590 0.418886 0.369932 As\n0.894408 0.581115 0.630067 As\n",
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"formula_full": "Mo4 As6",
"formula_reduced": "Mo2As3",
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"spacegroup": 12
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{
"id": "jvasp-19675",
"created_at": "2022-09-04T14:38:15.085998Z",
"updated_at": "2022-09-04T14:38:15.086025Z",
"structure_string": "Mo2 As4\n1.0\n3.259363 -0.000000 0.794567\n1.505605 4.569182 0.906255\n0.013370 0.025060 7.027495\nMo As\n2 4\ndirect\n0.826830 0.605467 0.700869 Mo\n0.133167 0.394532 0.299132 Mo\n0.126353 0.740629 0.966664 As\n0.833645 0.259370 0.033337 As\n0.383739 0.799746 0.392772 As\n0.576259 0.200253 0.607229 As\n",
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"formula_full": "Mo2 As4",
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"spacegroup": 12
},
{
"id": "jvasp-19955",
"created_at": "2022-09-04T14:37:35.830741Z",
"updated_at": "2022-09-04T14:37:35.830762Z",
"structure_string": "Mo5 As4\n1.0\n3.216954 0.000000 0.778166\n1.608477 6.846620 0.389083\n-0.001262 -0.000000 7.043777\nMo As\n5 4\ndirect\n0.700608 0.919991 0.678796 Mo\n0.379403 0.321204 0.919991 Mo\n0.620598 0.678796 0.080009 Mo\n0.299393 0.080009 0.321204 Mo\n0.000000 0.000000 0.000000 Mo\n0.942806 0.771043 0.343347 As\n0.286152 0.656653 0.771043 As\n0.713848 0.343347 0.228957 As\n0.057195 0.228957 0.656653 As\n",
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"formula_full": "Mo5 As4",
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{
"id": "jvasp-16234",
"created_at": "2022-09-04T14:37:07.276474Z",
"updated_at": "2022-09-04T14:37:07.276511Z",
"structure_string": "Mo4 As4\n1.0\n3.401711 0.000000 0.000000\n0.000000 6.129636 0.000000\n0.000000 0.000000 6.393821\nMo As\n4 4\ndirect\n0.250000 0.514462 0.682575 Mo\n0.750000 0.485538 0.317425 Mo\n0.250000 0.014462 0.817425 Mo\n0.750000 0.985538 0.182575 Mo\n0.250000 0.691664 0.070238 As\n0.750000 0.308336 0.929762 As\n0.250000 0.191664 0.429762 As\n0.750000 0.808337 0.570238 As\n",
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"elements": [
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"density": 8.512575647605171,
"density_atomic": 0.06000637802495378,
"volume": 133.31916145102414,
"volume_molar": 10.035834453290414,
"formula_full": "Mo4 As4",
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"formula_anonymous": "AB",
"energy_above_hull": 2.670513825,
"spacegroup": 62
},
{
"id": "jvasp-75597",
"created_at": "2022-09-04T14:36:03.625354Z",
"updated_at": "2022-09-04T14:36:03.625375Z",
"structure_string": "Zr1 Mn2 As1\n1.0\n-0.000000 3.158167 3.158167\n3.158167 0.000000 3.158167\n3.158167 3.158167 0.000000\nZr Mn As\n1 2 1\ndirect\n0.750001 0.750001 0.750001 Zr\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Mn\n0.500001 0.500001 0.500001 As\n",
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"formula_full": "Zr1 Mn2 As1",
"formula_reduced": "ZrMn2As",
"formula_anonymous": "ABC2",
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"spacegroup": 216
},
{
"id": "jvasp-16041",
"created_at": "2022-09-04T14:37:02.089872Z",
"updated_at": "2022-09-04T14:37:02.089901Z",
"structure_string": "Mn2 Zn1 As2\n1.0\n1.943805 -3.366769 -0.000000\n1.943805 3.366769 0.000000\n-0.000000 -0.000000 6.591863\nMn Zn As\n2 1 2\ndirect\n0.666666 0.333332 0.613750 Mn\n0.333332 0.666666 0.386250 Mn\n0.000000 0.000000 0.000000 Zn\n0.333332 0.666666 0.754648 As\n0.666666 0.333332 0.245351 As\n",
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"elements": [
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],
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"density": 6.257482941081159,
"density_atomic": 0.05795165208095568,
"volume": 86.27881726331529,
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"formula_full": "Mn2 Zn1 As2",
"formula_reduced": "Mn2ZnAs2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-92299",
"created_at": "2022-09-04T14:35:55.470396Z",
"updated_at": "2022-09-04T14:35:55.470422Z",
"structure_string": "Mn2 Zn1 As2\n1.0\n-2.852739 -3.321993 -0.769845\n-1.450561 2.512446 -0.000000\n-1.300363 -0.750765 -6.688979\nMn Zn As\n2 1 2\ndirect\n0.286306 0.643154 0.662328 Mn\n0.713693 0.356848 0.337672 Mn\n0.000000 0.000000 0.000000 Zn\n0.302435 0.651218 0.307283 As\n0.697564 0.348784 0.692717 As\n",
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"volume": 76.82127358289462,
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"formula_full": "Mn2 Zn1 As2",
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"spacegroup": 12
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{
"id": "jvasp-16169",
"created_at": "2022-09-04T14:36:57.498851Z",
"updated_at": "2022-09-04T14:36:57.498869Z",
"structure_string": "Yb1 Mn2 As2\n1.0\n1.982139 -3.433166 0.000000\n1.982139 3.433166 -0.000000\n-0.000000 -0.000000 6.891302\nYb Mn As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.666667 0.333333 0.383710 Mn\n0.333333 0.666667 0.616290 Mn\n0.666667 0.333333 0.733879 As\n0.333333 0.666667 0.266121 As\n",
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{
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"updated_at": "2022-09-04T14:36:00.806332Z",
"structure_string": "Yb1 Mn2 As2\n1.0\n1.982139 -3.433166 0.000000\n1.982139 3.433166 -0.000000\n-0.000000 -0.000000 6.891302\nYb Mn As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.666667 0.333333 0.383710 Mn\n0.333333 0.666667 0.616290 Mn\n0.666667 0.333333 0.733879 As\n0.333333 0.666667 0.266121 As\n",
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"formula_full": "Yb1 Mn2 As2",
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{
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"created_at": "2022-09-04T14:36:11.311152Z",
"updated_at": "2022-09-04T14:36:11.311163Z",
"structure_string": "Y1 Mn1 As1\n1.0\n-0.000000 3.120414 3.120414\n3.120414 -0.000000 3.120414\n3.120414 3.120414 -0.000000\nY Mn As\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.749999 0.749999 0.749999 Mn\n0.499999 0.499999 0.499999 As\n",
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