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{
"id": "jvasp-85744",
"created_at": "2022-09-04T14:36:04.940409Z",
"updated_at": "2022-09-04T14:36:04.940432Z",
"structure_string": "Np4 In2 Rh4\n1.0\n3.623658 0.000077 0.000109\n0.000079 7.594458 -0.000080\n0.000111 -0.000080 7.594571\nNp In Rh\n4 2 4\ndirect\n0.499978 0.837904 0.337911 Np\n0.500023 0.162095 0.662089 Np\n0.499992 0.662092 0.837914 Np\n0.500009 0.337907 0.162087 Np\n0.000000 -0.000001 0.000000 In\n0.000000 0.500001 0.500001 In\n-0.000004 0.640633 0.140630 Rh\n-0.000001 0.859370 0.640625 Rh\n0.000004 0.359367 0.859373 Rh\n0.000001 0.140636 0.359368 Rh\n",
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{
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{
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"updated_at": "2022-09-04T14:35:47.663009Z",
"structure_string": "Zr1 Fe2 Si2\n1.0\n3.627243 0.000000 -1.312653\n-0.475032 3.596003 -1.312653\n-0.093102 -0.106210 5.410621\nZr Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.749999 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.371552 0.371551 0.743104 Si\n0.628448 0.628448 0.256897 Si\n",
"nsites": 5,
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"elements": [
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"density_atomic": 0.07187785531518473,
"volume": 69.56245394461169,
"volume_molar": 8.378297785309377,
"formula_full": "Zr1 Fe2 Si2",
"formula_reduced": "Zr(FeSi)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-92396",
"created_at": "2022-09-04T14:35:58.932587Z",
"updated_at": "2022-09-04T14:35:58.932605Z",
"structure_string": "Tm1 Si2 Ru2\n1.0\n3.878187 0.000000 -1.554427\n-0.623034 3.827813 -1.554427\n-0.012561 -0.014770 5.583778\nTm Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.369898 0.369897 0.739794 Si\n0.630104 0.630103 0.260206 Si\n0.750001 0.250000 0.500000 Ru\n0.250001 0.749999 0.500000 Ru\n",
"nsites": 5,
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"elements": [
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"density_atomic": 0.06045001823306185,
"volume": 82.71296099072732,
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"formula_full": "Tm1 Si2 Ru2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-97509",
"created_at": "2022-09-04T14:36:05.050132Z",
"updated_at": "2022-09-04T14:36:05.050155Z",
"structure_string": "Np1 O2 F2\n1.0\n4.470655 1.850669 9.254018\n-1.297839 1.896565 3.013108\n-3.108030 -2.782367 -3.834022\nNp O F\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.428397 0.254903 0.000001 O\n0.571606 0.745098 1.000004 O\n0.160490 0.192869 1.000002 F\n0.839513 0.807132 0.000003 F\n",
"nsites": 5,
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"elements": [
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],
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"density": 7.67770565610453,
"density_atomic": 0.07530437443890382,
"volume": 66.39720517241153,
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"formula_full": "Np1 O2 F2",
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"spacegroup": 12
},
{
"id": "jvasp-15744",
"created_at": "2022-09-04T14:36:01.519424Z",
"updated_at": "2022-09-04T14:36:01.519450Z",
"structure_string": "Tm1 Si2 Pt2\n1.0\n3.936675 0.000000 -1.517729\n-0.585138 3.892945 -1.517729\n-0.065176 -0.075704 5.695274\nTm Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.619129 0.619130 0.238258 Si\n0.380871 0.380872 0.761741 Si\n0.250000 0.750001 0.500000 Pt\n0.750000 0.250001 0.500000 Pt\n",
"nsites": 5,
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"elements": [
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"density_atomic": 0.05788583712797787,
"volume": 86.37691442460557,
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"formula_full": "Tm1 Si2 Pt2",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 2.55266485,
"spacegroup": 139
},
{
"id": "jvasp-71839",
"created_at": "2022-09-04T14:35:50.175554Z",
"updated_at": "2022-09-04T14:35:50.175590Z",
"structure_string": "Sr2 Be2 Bi1\n1.0\n-1.833540 1.833540 9.980232\n1.833540 -1.833540 9.980232\n1.833540 1.833540 -9.980232\nSr Be Bi\n2 2 1\ndirect\n0.616260 0.616260 0.000000 Sr\n0.383740 0.383740 0.000000 Sr\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Be\n0.000000 0.000000 0.000000 Bi\n",
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"elements": [
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"density_atomic": 0.037255345756500434,
"volume": 134.20892756384052,
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"formula_full": "Sr2 Be2 Bi1",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-15479",
"created_at": "2022-09-04T14:35:50.451480Z",
"updated_at": "2022-09-04T14:35:50.451510Z",
"structure_string": "Nd1 Ge2 Rh2\n1.0\n3.921596 -0.000000 -1.448904\n-0.535323 3.884888 -1.448904\n0.002367 0.002715 6.037945\nNd Ge Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.624199 0.624198 0.248398 Ge\n0.375804 0.375803 0.751605 Ge\n0.250001 0.750001 0.500002 Rh\n0.750001 0.250001 0.500002 Rh\n",
"nsites": 5,
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],
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"density": 8.938614349976843,
"density_atomic": 0.05433677327527019,
"volume": 92.01871400552238,
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"formula_full": "Nd1 Ge2 Rh2",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 1.74933588,
"spacegroup": 139
},
{
"id": "jvasp-15433",
"created_at": "2022-09-04T14:35:49.988408Z",
"updated_at": "2022-09-04T14:35:49.988429Z",
"structure_string": "Nd1 Ge2 Pd2\n1.0\n4.047888 0.000000 -1.589632\n-0.624259 3.999463 -1.589632\n-0.000410 -0.000479 5.947606\nNd Ge Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.377653 0.377652 0.755305 Ge\n0.622347 0.622347 0.244696 Ge\n0.750000 0.250000 0.500001 Pd\n0.250000 0.749999 0.500000 Pd\n",
"nsites": 5,
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],
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"density": 8.664057381726803,
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"volume": 96.28187924224589,
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"formula_full": "Nd1 Ge2 Pd2",
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"spacegroup": 139
},
{
"id": "jvasp-68533",
"created_at": "2022-09-04T14:35:47.619577Z",
"updated_at": "2022-09-04T14:35:47.619597Z",
"structure_string": "Sr2 Be2 Cr1\n1.0\n-2.958940 2.958940 3.657755\n2.958940 -2.958940 3.657755\n2.958940 2.958940 -3.657755\nSr Be Cr\n2 2 1\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.639660 0.639660 0.000000 Be\n0.360339 0.360339 0.000000 Be\n0.000000 0.000000 0.000000 Cr\n",
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],
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"volume": 128.09934869471007,
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"formula_full": "Sr2 Be2 Cr1",
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"formula_anonymous": "AB2C2",
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},
{
"id": "jvasp-3714",
"created_at": "2022-09-04T14:36:01.495082Z",
"updated_at": "2022-09-04T14:36:01.495099Z",
"structure_string": "Ca1 H2 O2\n1.0\n1.794756 -3.108608 -0.000000\n1.794756 3.108608 0.000000\n0.000000 0.000000 4.825047\nCa H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666668 0.333334 0.442508 H\n0.333334 0.666668 0.557493 H\n0.666668 0.333334 0.240153 O\n0.333334 0.666668 0.759848 O\n",
"nsites": 5,
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"formula_full": "Ca1 H2 O2",
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"spacegroup": 164
},
{
"id": "jvasp-92457",
"created_at": "2022-09-04T14:35:53.480080Z",
"updated_at": "2022-09-04T14:35:53.480100Z",
"structure_string": "Li2 Cu1 S2\n1.0\n3.447186 0.000756 -0.000093\n-1.723090 3.953312 0.443487\n-0.000190 0.758150 6.165843\nLi Cu S\n2 1 2\ndirect\n0.336214 0.665848 0.655439 Li\n0.671793 0.335472 0.333675 Li\n0.004010 0.000639 0.994480 Cu\n0.395610 0.783597 0.242179 S\n0.612440 0.217765 0.746907 S\n",
"nsites": 5,
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