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{
"id": "jvasp-37518",
"created_at": "2022-09-04T14:38:02.083991Z",
"updated_at": "2022-09-04T14:38:02.084016Z",
"structure_string": "Y1 Er1 Mg2\n1.0\n0.000011 3.758944 3.758944\n3.758944 0.000011 3.758944\n3.758944 3.758944 0.000011\nY Er Mg\n1 1 2\ndirect\n0.749998 0.749998 0.749998 Y\n0.250000 0.250000 0.250000 Er\n0.000001 0.000001 0.000001 Mg\n0.499998 0.499998 0.499998 Mg\n",
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{
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{
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"structure_string": "Nd4 Fe2\n1.0\n-2.579657 -4.468098 0.000000\n2.579657 -4.468098 0.000000\n0.000000 -2.978732 6.909812\nNd Fe\n4 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Nd\n0.755291 0.755291 0.734127 Nd\n0.244709 0.244709 0.265872 Nd\n0.630551 0.630551 0.108349 Fe\n0.369450 0.369450 0.891651 Fe\n",
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"elements": [
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"volume": 159.28720126630836,
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"formula_full": "Nd4 Fe2",
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{
"id": "jvasp-49219",
"created_at": "2022-09-04T14:38:04.274619Z",
"updated_at": "2022-09-04T14:38:04.274646Z",
"structure_string": "Rb6 B6 S12\n1.0\n9.005831 -0.071978 -3.510721\n-5.114921 7.412674 -3.510721\n-0.038152 -0.071977 9.665851\nRb B S\n6 6 12\ndirect\n0.697354 0.802645 0.250000 Rb\n0.802645 0.249999 0.697354 Rb\n0.302645 0.197354 0.750000 Rb\n0.750000 0.302645 0.197354 Rb\n0.197354 0.749999 0.302645 Rb\n0.250000 0.697354 0.802645 Rb\n0.862837 0.749999 0.637162 B\n0.750000 0.637162 0.862837 B\n0.637163 0.862836 0.750000 B\n0.137163 0.250000 0.362837 B\n0.362837 0.137163 0.250000 B\n0.250000 0.362837 0.137163 B\n0.250000 0.133183 0.366817 S\n0.973909 0.749999 0.526090 S\n0.750000 0.526090 0.973909 S\n0.526090 0.973909 0.750000 S\n0.026090 0.250000 0.473909 S\n0.250000 0.473909 0.026090 S\n0.473909 0.026090 0.250000 S\n0.750000 0.866816 0.633182 S\n0.866817 0.633182 0.750000 S\n0.366817 0.250000 0.133183 S\n0.133183 0.366817 0.250000 S\n0.633183 0.749999 0.866817 S\n",
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"elements": [
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],
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"density": 2.5083948477307487,
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"volume": 637.136723352936,
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"formula_full": "Rb6 B6 S12",
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"spacegroup": 167
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{
"id": "jvasp-74648",
"created_at": "2022-09-04T14:35:41.897651Z",
"updated_at": "2022-09-04T14:35:41.897677Z",
"structure_string": "Ca1 Be1 Bi2\n1.0\n-2.367523 2.367523 4.735943\n2.367523 -2.367523 4.735943\n2.367523 2.367523 -4.735943\nCa Be Bi\n1 1 2\ndirect\n0.250000 0.749999 0.499999 Ca\n0.749999 0.250000 0.499999 Be\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.000000 Bi\n",
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"formula_full": "Ca1 Be1 Bi2",
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"spacegroup": 139
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{
"id": "jvasp-117752",
"created_at": "2022-09-04T14:38:50.019294Z",
"updated_at": "2022-09-04T14:38:50.019319Z",
"structure_string": "C1 Br2\n1.0\n3.793948 -0.801151 -0.390514\n-2.231849 -3.211179 0.628400\n0.146803 -0.194249 -5.697297\nC Br\n1 2\ndirect\n0.024467 0.028815 0.964635 C\n0.130616 0.439474 0.209933 Br\n0.431524 0.133442 0.716667 Br\n",
"nsites": 3,
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"Br"
],
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"density": 3.582819230160758,
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"volume": 79.63328468280652,
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"formula_full": "C1 Br2",
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"spacegroup": 5
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{
"id": "jvasp-37298",
"created_at": "2022-09-04T14:37:44.128321Z",
"updated_at": "2022-09-04T14:37:44.128348Z",
"structure_string": "Sm3 Pd1\n1.0\n-2.218282 2.218282 5.394247\n2.218282 -2.218282 5.394247\n2.218282 2.218282 -5.394247\nSm Pd\n3 1\ndirect\n0.750000 0.250000 0.500000 Sm\n0.250000 0.750000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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"density": 8.7190594482314,
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"volume": 106.17550380589296,
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"formula_full": "Sm3 Pd1",
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"spacegroup": 139
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{
"id": "jvasp-108907",
"created_at": "2022-09-04T14:38:18.602824Z",
"updated_at": "2022-09-04T14:38:18.602855Z",
"structure_string": "La3 Sn1 N1\n1.0\n5.100858 -0.000000 0.000000\n0.000000 5.100858 0.000000\n0.000000 0.000000 5.100858\nLa Sn N\n3 1 1\ndirect\n0.500000 0.000000 -0.000000 La\n-0.000000 0.500000 -0.000000 La\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 N\n",
"nsites": 5,
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"elements": [
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"N"
],
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"density": 6.874390901857245,
"density_atomic": 0.03767387595603232,
"volume": 132.7179610039408,
"volume_molar": 15.984924850918448,
"formula_full": "La3 Sn1 N1",
"formula_reduced": "La3SnN",
"formula_anonymous": "ABC3",
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},
{
"id": "jvasp-104930",
"created_at": "2022-09-04T14:36:58.098267Z",
"updated_at": "2022-09-04T14:36:58.098285Z",
"structure_string": "Sn1 Pb4 S5\n1.0\n4.156377 -0.022511 -14.633016\n-0.102266 4.155180 -14.633016\n0.022083 0.022511 15.211842\nSn Pb S\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Sn\n0.400686 0.400686 -0.000000 Pb\n0.800325 0.800325 -0.000001 Pb\n0.199675 0.199675 -0.000000 Pb\n0.599314 0.599314 -0.000000 Pb\n0.500000 0.500000 -0.000000 S\n0.700323 0.700323 -0.000000 S\n0.098084 0.098085 -0.000000 S\n0.901915 0.901916 -0.000001 S\n0.299677 0.299677 -0.000000 S\n",
"nsites": 10,
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"volume": 265.4338116072136,
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"formula_full": "Sn1 Pb4 S5",
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"formula_anonymous": "AB4C5",
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"spacegroup": 139
},
{
"id": "jvasp-69244",
"created_at": "2022-09-04T14:35:46.205196Z",
"updated_at": "2022-09-04T14:35:46.205233Z",
"structure_string": "Ba1 Sc4 Fe1\n1.0\n0.000000 4.302200 4.302200\n4.302200 -0.000000 4.302200\n4.302200 4.302200 -0.000000\nBa Sc Fe\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Ba\n0.116742 0.627753 0.627753 Sc\n0.627753 0.627753 0.627753 Sc\n0.627753 0.116742 0.627753 Sc\n0.627753 0.627753 0.116742 Sc\n0.000000 0.000000 0.000000 Fe\n",
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},
{
"id": "jvasp-28727",
"created_at": "2022-09-04T14:37:30.038220Z",
"updated_at": "2022-09-04T14:37:30.038243Z",
"structure_string": "Mo4 Se4 S4\n1.0\n3.256783 0.000005 -0.000085\n-1.628388 2.820503 -0.000052\n-0.000901 -0.001368 34.673401\nMo Se S\n4 4 4\ndirect\n0.333309 0.666656 0.094797 Mo\n0.333351 0.666698 0.471703 Mo\n0.666647 0.333302 0.279756 Mo\n0.666690 0.333344 0.656662 Mo\n0.333366 0.666689 0.328749 Se\n0.666632 0.333311 0.422709 Se\n0.666725 0.333394 0.520681 Se\n0.333274 0.666606 0.230777 Se\n0.333390 0.666688 0.701214 S\n0.666609 0.333312 0.050244 S\n0.666673 0.333332 0.139406 S\n0.333325 0.666668 0.612052 S\n",
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},
{
"id": "jvasp-116912",
"created_at": "2022-09-04T14:38:47.038000Z",
"updated_at": "2022-09-04T14:38:47.038028Z",
"structure_string": "Ca9 Sn3 S15\n1.0\n8.483499 0.071715 3.428696\n3.663908 7.651841 3.428696\n0.449990 0.286112 11.338382\nCa Sn S\n9 3 15\ndirect\n0.269451 0.770960 0.644162 Ca\n0.301428 0.301428 0.703351 Ca\n0.692723 0.692723 0.383382 Ca\n0.984665 0.559818 0.001743 Ca\n0.522873 0.522873 -0.032058 Ca\n0.282062 0.708155 0.293439 Ca\n0.708155 0.282063 0.293439 Ca\n0.770960 0.269451 0.644162 Ca\n0.559818 0.984665 0.001743 Ca\n0.000539 0.000539 -0.014681 Sn\n0.221661 0.221661 0.380400 Sn\n0.793009 0.793009 0.622764 Sn\n0.369823 0.369823 0.902551 S\n0.830996 0.830997 0.135505 S\n0.625009 0.625009 0.673991 S\n0.295228 0.865229 0.011857 S\n0.865229 0.295228 0.011857 S\n0.629170 0.629170 0.123136 S\n0.485194 0.485194 0.497387 S\n-0.057354 -0.057354 0.820190 S\n0.389522 0.389522 0.241136 S\n0.927154 0.353100 0.355055 S\n0.353099 0.927154 0.355055 S\n0.033662 0.613254 0.724532 S\n0.883210 0.883210 0.383755 S\n0.165962 0.165962 0.616220 S\n0.613254 0.033662 0.724532 S\n",
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"spacegroup": 8
}
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}