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{
"id": "jvasp-94121",
"created_at": "2022-09-04T14:35:50.786835Z",
"updated_at": "2022-09-04T14:35:50.786854Z",
"structure_string": "Mg6 Si1 Ni1\n1.0\n6.020366 -0.158919 0.000000\n-3.147810 5.452168 0.000000\n0.000000 0.000000 4.661460\nMg Si Ni\n6 1 1\ndirect\n0.676698 0.335839 0.250000 Mg\n0.676698 0.840857 0.250000 Mg\n0.318814 0.171764 0.750000 Mg\n0.318814 0.647052 0.750000 Mg\n0.844582 0.172291 0.750000 Mg\n0.835786 0.667894 0.750000 Mg\n0.167980 0.833990 0.250000 Si\n0.160631 0.330316 0.250000 Ni\n",
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{
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"structure_string": "Mg1 Ni1 Sb1\n1.0\n3.726470 0.000000 2.151479\n1.242157 3.513349 2.151479\n0.000000 0.000000 4.302956\nMg Ni Sb\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sb\n",
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{
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"structure_string": "Mg1 Ni2 Sb1\n1.0\n3.789000 -0.000000 2.187581\n1.263000 3.572304 2.187581\n0.000000 0.000000 4.375160\nMg Ni Sb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Ni\n0.750000 0.749999 0.750000 Ni\n0.500000 0.499999 0.500000 Sb\n",
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"density": 7.387258776220598,
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"volume": 59.21980254357697,
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"formula_full": "Mg1 Ni2 Sb1",
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{
"id": "jvasp-58476",
"created_at": "2022-09-04T14:38:33.840439Z",
"updated_at": "2022-09-04T14:38:33.840467Z",
"structure_string": "Mg2 Ni4 S8\n1.0\n6.204497 0.000000 -3.257440\n-1.710197 5.964145 -3.257440\n-0.286363 -0.380017 6.992182\nMg Ni S\n2 4 8\ndirect\n0.375000 0.625000 0.750000 Mg\n0.625000 0.375000 0.250000 Mg\n0.000000 -0.000000 0.500000 Ni\n-0.000000 0.500000 0.000000 Ni\n0.500000 -0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.765786 0.797283 0.531572 S\n0.765713 0.234214 0.968428 S\n0.202717 0.234214 0.968428 S\n0.234215 0.202717 0.468428 S\n0.234215 0.765713 0.468429 S\n0.234287 0.765786 0.031572 S\n0.765786 0.234287 0.531572 S\n0.797283 0.765786 0.031572 S\n",
"nsites": 14,
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"elements": [
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"density": 3.683645510146241,
"density_atomic": 0.05752286980785516,
"volume": 243.38145935285377,
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"formula_full": "Mg2 Ni4 S8",
"formula_reduced": "Mg(NiS2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.3498148357142856,
"spacegroup": 227
},
{
"id": "jvasp-10816",
"created_at": "2022-09-04T14:37:17.698746Z",
"updated_at": "2022-09-04T14:37:17.698770Z",
"structure_string": "Mg1 Ni4 S8\n1.0\n6.803075 0.015820 0.011186\n3.415238 5.915366 -0.000000\n3.415238 1.971789 5.577061\nMg Ni S\n1 4 8\ndirect\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.265824 0.259978 0.259978 S\n0.265824 0.259978 0.714221 S\n0.265824 0.714221 0.259978 S\n0.716649 0.261117 0.261118 S\n0.283352 0.738883 0.738883 S\n0.734177 0.740022 0.285780 S\n0.734177 0.285780 0.740022 S\n0.734177 0.740023 0.740022 S\n",
"nsites": 13,
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"elements": [
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"S"
],
"chemical_system": "Mg-Ni-S",
"density": 3.8224695689867536,
"density_atomic": 0.058039887509727,
"volume": 223.98389379754238,
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"formula_full": "Mg1 Ni4 S8",
"formula_reduced": "Mg(NiS2)4",
"formula_anonymous": "AB4C8",
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"spacegroup": 166
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{
"id": "jvasp-99468",
"created_at": "2022-09-04T14:36:38.927480Z",
"updated_at": "2022-09-04T14:36:38.927510Z",
"structure_string": "Mg2 Ni1 Rh1\n1.0\n3.755376 -0.000000 2.168167\n1.251792 3.540602 2.168167\n-0.000000 -0.000000 4.336334\nMg Ni Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750001 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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"Rh"
],
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"density": 6.054062979532571,
"density_atomic": 0.06937559626685529,
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"formula_full": "Mg2 Ni1 Rh1",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-9372",
"created_at": "2022-09-04T14:38:30.358193Z",
"updated_at": "2022-09-04T14:38:30.358221Z",
"structure_string": "Pr4 Mg2 Ni4\n1.0\n7.548238 0.000000 0.000000\n0.000000 7.548238 0.000000\n0.000000 -0.000000 3.894426\nPr Mg Ni\n4 2 4\ndirect\n0.674168 0.174168 0.500000 Pr\n0.174168 0.325832 0.500000 Pr\n0.825832 0.674168 0.500000 Pr\n0.325832 0.825832 0.500000 Pr\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.879725 0.379724 0.000000 Ni\n0.379724 0.120276 0.000000 Ni\n0.620276 0.879725 0.000000 Ni\n0.120276 0.620276 0.000000 Ni\n",
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"density": 6.338772457483594,
"density_atomic": 0.04506769779983509,
"volume": 221.8884142787651,
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"formula_full": "Pr4 Mg2 Ni4",
"formula_reduced": "Pr2MgNi2",
"formula_anonymous": "AB2C2",
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"spacegroup": 127
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{
"id": "jvasp-17232",
"created_at": "2022-09-04T14:38:17.295278Z",
"updated_at": "2022-09-04T14:38:17.295295Z",
"structure_string": "Pr1 Mg1 Ni4\n1.0\n4.356772 0.000000 2.515384\n1.452257 4.107604 2.515384\n0.000000 -0.000000 5.030768\nPr Mg Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Mg\n0.623316 0.623315 0.623315 Ni\n0.623316 0.130052 0.623316 Ni\n0.623316 0.623315 0.130052 Ni\n0.130053 0.623315 0.623316 Ni\n",
"nsites": 6,
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"formula_full": "Pr1 Mg1 Ni4",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-86122",
"created_at": "2022-09-04T14:36:08.991847Z",
"updated_at": "2022-09-04T14:36:08.991882Z",
"structure_string": "Pr1 Mg2 Ni9\n1.0\n4.666679 -0.013019 6.967422\n2.108128 4.163395 6.967422\n-0.021251 -0.013019 8.385845\nPr Mg Ni\n1 2 9\ndirect\n0.000000 0.000000 0.000000 Pr\n0.855478 0.855475 0.855477 Mg\n0.144523 0.144523 0.144523 Mg\n0.587189 0.082588 0.587189 Ni\n0.412812 0.917410 0.412811 Ni\n0.666495 0.666493 0.666494 Ni\n0.587190 0.587188 0.082589 Ni\n0.917412 0.412810 0.412811 Ni\n0.333507 0.333506 0.333506 Ni\n0.500001 0.499999 0.500000 Ni\n0.412812 0.412810 0.917412 Ni\n0.082590 0.587188 0.587189 Ni\n",
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"spacegroup": 166
},
{
"id": "jvasp-86724",
"created_at": "2022-09-04T14:35:57.552461Z",
"updated_at": "2022-09-04T14:35:57.552486Z",
"structure_string": "Pr1 Mg2 Ni9\n1.0\n4.666679 -0.013019 6.967422\n2.108128 4.163395 6.967422\n-0.021251 -0.013019 8.385845\nPr Mg Ni\n1 2 9\ndirect\n0.000000 0.000000 0.000000 Pr\n0.855478 0.855475 0.855477 Mg\n0.144523 0.144523 0.144523 Mg\n0.587189 0.082588 0.587189 Ni\n0.412812 0.917410 0.412811 Ni\n0.666495 0.666493 0.666494 Ni\n0.587190 0.587188 0.082589 Ni\n0.917412 0.412810 0.412811 Ni\n0.333507 0.333506 0.333506 Ni\n0.500001 0.499999 0.500000 Ni\n0.412812 0.412810 0.917412 Ni\n0.082589 0.587188 0.587189 Ni\n",
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{
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"created_at": "2022-09-04T14:35:50.561248Z",
"updated_at": "2022-09-04T14:35:50.561275Z",
"structure_string": "Mg2 Ni3 P1\n1.0\n4.189562 -0.018769 1.953629\n1.237017 4.002820 1.953629\n-0.025566 -0.018769 4.622601\nMg Ni P\n2 3 1\ndirect\n0.373844 0.373844 0.373844 Mg\n0.626155 0.626156 0.626156 Mg\n-0.000001 -0.000000 0.500000 Ni\n0.000000 0.500000 -0.000000 Ni\n0.500000 -0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 P\n",
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{
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"structure_string": "Mg3 Ni20 P6\n1.0\n6.823154 0.000000 3.939350\n2.274385 6.432931 3.939350\n0.000000 0.000000 7.878699\nMg Ni P\n3 20 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.749999 0.750000 0.750001 Mg\n0.616159 0.616159 0.151520 Ni\n0.151519 0.616159 0.616160 Ni\n0.616159 0.151519 0.616160 Ni\n0.848479 0.383840 0.383841 Ni\n0.650607 -0.000000 0.000000 Ni\n-0.000000 -0.000000 0.650608 Ni\n0.650607 -0.000000 0.349392 Ni\n-0.000000 0.650608 0.000000 Ni\n0.650607 0.349392 0.000000 Ni\n0.349392 -0.000000 0.650608 Ni\n-0.000000 0.349392 0.000000 Ni\n-0.000000 0.650608 0.349393 Ni\n0.383840 0.383840 0.848480 Ni\n0.349392 0.650608 0.000000 Ni\n-0.000000 -0.000000 0.349392 Ni\n0.349392 -0.000000 0.000000 Ni\n0.616159 0.616159 0.616160 Ni\n0.383840 0.848480 0.383841 Ni\n0.383840 0.383840 0.383841 Ni\n-0.000000 0.349392 0.650608 Ni\n0.264438 0.735562 0.735562 P\n0.735561 0.264438 0.264439 P\n0.735561 0.735562 0.264439 P\n0.264438 0.264438 0.735562 P\n0.735561 0.264438 0.735562 P\n0.264438 0.735562 0.264439 P\n",
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}