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{
"id": "jvasp-14672",
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"structure_string": "Si4 Ni4\n1.0\n3.371982 -0.000000 0.000000\n-0.000000 5.209392 0.000000\n0.000000 0.000000 5.663501\nSi Ni\n4 4\ndirect\n0.750000 0.817904 0.582946 Si\n0.250000 0.182095 0.417054 Si\n0.750000 0.317905 0.917054 Si\n0.250000 0.682095 0.082946 Si\n0.250000 0.506773 0.690317 Ni\n0.750000 0.493226 0.309683 Ni\n0.250000 0.006774 0.809683 Ni\n0.750000 0.993226 0.190317 Ni\n",
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{
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"structure_string": "Si2 Ni1\n1.0\n3.352918 0.000000 1.935809\n1.117639 3.161162 1.935809\n-0.000000 -0.000000 3.871617\nSi Ni\n2 1\ndirect\n0.750001 0.749999 0.750001 Si\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Ni\n",
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{
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"structure_string": "Si4 Ni8\n1.0\n3.733554 0.000000 0.000000\n-0.000000 5.084831 0.000000\n0.000000 0.000000 7.074520\nSi Ni\n4 8\ndirect\n0.250000 0.782483 0.115162 Si\n0.749999 0.217517 0.884838 Si\n0.250000 0.282483 0.384838 Si\n0.749999 0.717516 0.615162 Si\n0.250000 0.960440 0.798882 Ni\n0.749999 0.039560 0.201118 Ni\n0.250000 0.460440 0.701118 Ni\n0.749999 0.539560 0.298882 Ni\n0.250000 0.832515 0.439439 Ni\n0.749999 0.167485 0.560561 Ni\n0.250000 0.332515 0.060561 Ni\n0.749999 0.667484 0.939439 Ni\n",
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{
"id": "jvasp-14927",
"created_at": "2022-09-04T14:35:47.796128Z",
"updated_at": "2022-09-04T14:35:47.796147Z",
"structure_string": "V2 Ni1 Se4\n1.0\n3.288733 0.000000 -0.873590\n-0.714155 5.514126 -2.688522\n0.021933 -0.003870 6.709780\nV Ni Se\n2 1 4\ndirect\n0.745253 0.688143 0.490510 V\n0.254744 0.311858 0.509490 V\n0.000000 0.000000 0.000000 Ni\n0.638618 0.977275 0.277239 Se\n0.105432 0.447101 0.210866 Se\n0.361379 0.022726 0.722761 Se\n0.894564 0.552899 0.789134 Se\n",
"nsites": 7,
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"elements": [
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"density": 6.49794361784644,
"density_atomic": 0.057496072325630594,
"volume": 121.74744668392837,
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"formula_full": "V2 Ni1 Se4",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 2.408583466666667,
"spacegroup": 12
},
{
"id": "jvasp-29591",
"created_at": "2022-09-04T14:37:05.037631Z",
"updated_at": "2022-09-04T14:37:05.037656Z",
"structure_string": "V2 Ni1 Se4\n1.0\n3.582253 0.000000 0.000000\n-1.791126 3.101636 -0.041840\n0.000000 0.163874 11.694342\nV Ni Se\n2 1 4\ndirect\n0.999790 0.999585 0.252975 V\n0.000208 0.000415 0.747025 V\n0.000000 0.000000 0.000000 Ni\n0.666566 0.333133 0.119467 Se\n0.333432 0.666868 0.880533 Se\n0.333026 0.666053 0.374467 Se\n0.666973 0.333947 0.625533 Se\n",
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"formula_full": "V2 Ni1 Se4",
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"spacegroup": 164
},
{
"id": "jvasp-119049",
"created_at": "2022-09-04T14:38:51.453918Z",
"updated_at": "2022-09-04T14:38:51.453927Z",
"structure_string": "U8 Ni1 Se17\n1.0\n8.078236 0.004279 1.447473\n3.345879 7.352755 1.447473\n-0.003816 -0.002457 10.817627\nU Ni Se\n8 1 17\ndirect\n0.820351 0.305469 0.296795 U\n0.305469 0.820349 0.296795 U\n0.179650 0.694531 0.703205 U\n0.694531 0.179650 0.703205 U\n0.201216 0.201216 0.545199 U\n0.798784 0.798783 0.454801 U\n0.679835 0.679834 0.985089 U\n0.320165 0.320165 0.014911 U\n0.000000 0.000000 0.000000 Ni\n0.520593 0.520592 0.830128 Se\n0.702954 0.702953 0.243147 Se\n0.297046 0.297046 0.756853 Se\n0.947984 0.947983 0.222224 Se\n0.052016 0.052016 0.777776 Se\n0.783130 0.783128 0.722547 Se\n0.216871 0.216871 0.277453 Se\n0.564994 0.181604 0.462604 Se\n0.052547 0.676775 0.975691 Se\n0.323225 0.947452 0.024309 Se\n0.947453 0.323224 0.024309 Se\n0.479407 0.479407 0.169872 Se\n0.181604 0.564993 0.462604 Se\n0.435007 0.818395 0.537396 Se\n0.818396 0.435006 0.537396 Se\n0.676776 0.052547 0.975691 Se\n-0.000000 -0.000000 0.500000 Se\n",
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"density": 8.543187814291894,
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"volume": 642.4402734808342,
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"formula_full": "U8 Ni1 Se17",
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{
"id": "jvasp-15366",
"created_at": "2022-09-04T14:36:46.154515Z",
"updated_at": "2022-09-04T14:36:46.154536Z",
"structure_string": "Tl1 Ni2 Se2\n1.0\n3.754526 0.000000 -1.045289\n-0.291017 3.743230 -1.045289\n-0.011482 -0.012410 7.224260\nTl Ni Se\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.250000 0.750000 0.500000 Ni\n0.750001 0.250000 0.500000 Ni\n0.647745 0.647745 0.295488 Se\n0.352256 0.352255 0.704511 Se\n",
"nsites": 5,
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"volume": 101.43273753446566,
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"formula_full": "Tl1 Ni2 Se2",
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"formula_anonymous": "AB2C2",
"energy_above_hull": 0.8443968266666668,
"spacegroup": 139
},
{
"id": "jvasp-35458",
"created_at": "2022-09-04T14:37:34.136991Z",
"updated_at": "2022-09-04T14:37:34.137017Z",
"structure_string": "Ti2 Ni1 Se4\n1.0\n0.000000 3.581204 -0.000000\n0.000121 -0.000000 6.181261\n5.912953 -1.790603 -3.051624\nTi Ni Se\n2 1 4\ndirect\n0.251467 0.262547 0.502933 Ti\n0.748532 0.737453 0.497066 Ti\n0.000000 0.000000 0.000000 Ni\n0.116866 0.452799 0.233731 Se\n0.883134 0.547201 0.766268 Se\n0.378110 0.044983 0.756220 Se\n0.621889 0.955017 0.243779 Se\n",
"nsites": 7,
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"elements": [
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"density_atomic": 0.05347897599141985,
"volume": 130.89255862197282,
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"formula_full": "Ti2 Ni1 Se4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
},
{
"id": "jvasp-106016",
"created_at": "2022-09-04T14:36:08.383651Z",
"updated_at": "2022-09-04T14:36:08.383678Z",
"structure_string": "Ni1 Te1 Se1\n1.0\n3.751348 0.000000 -0.000000\n-1.875674 3.248762 0.000000\n-0.000000 -0.000000 5.075190\nNi Te Se\n1 1 1\ndirect\n0.000000 0.000000 0.013463 Ni\n0.666668 0.333333 0.741403 Te\n0.333334 0.666667 0.245134 Se\n",
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"formula_full": "Ni1 Te1 Se1",
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"formula_anonymous": "ABC",
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"spacegroup": 156
},
{
"id": "jvasp-102185",
"created_at": "2022-09-04T14:36:43.445515Z",
"updated_at": "2022-09-04T14:36:43.445542Z",
"structure_string": "Ni6 Sn1 Se2\n1.0\n3.629817 -0.018022 -9.028148\n-0.152622 3.626652 -9.028148\n0.017365 0.018022 9.730506\nNi Sn Se\n6 1 2\ndirect\n0.501387 0.501386 0.000000 Ni\n0.900022 0.400021 0.500001 Ni\n0.400022 0.900020 0.500001 Ni\n0.102144 0.602142 0.500001 Ni\n0.602144 0.102143 0.500001 Ni\n0.800773 0.800772 0.000001 Ni\n0.000522 0.000522 0.000000 Sn\n0.316308 0.316307 0.000000 Se\n0.678186 0.678185 0.000001 Se\n",
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{
"id": "jvasp-35498",
"created_at": "2022-09-04T14:37:30.646103Z",
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"structure_string": "Si2 Ni1 Se4\n1.0\n-0.000000 3.517008 0.000000\n0.353965 0.000000 6.422996\n6.039959 -1.758503 -2.686732\nSi Ni Se\n2 1 4\ndirect\n0.266683 0.282271 0.533365 Si\n0.733318 0.717730 0.466635 Si\n0.000000 0.000000 0.000000 Ni\n0.125541 0.470521 0.251081 Se\n0.874460 0.529480 0.748919 Se\n0.378673 0.015842 0.757342 Se\n0.621329 0.984158 0.242657 Se\n",
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{
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"created_at": "2022-09-04T14:36:33.233433Z",
"updated_at": "2022-09-04T14:36:33.233455Z",
"structure_string": "Ni3 Se4\n1.0\n3.516348 0.000000 -1.052144\n-0.918441 5.320303 -3.069503\n-0.010544 -0.042955 6.366792\nNi Se\n3 4\ndirect\n0.000000 0.000000 0.000000 Ni\n0.260380 0.241081 0.520759 Ni\n0.739622 0.758919 0.479242 Ni\n0.118445 0.780072 0.236889 Se\n0.881557 0.219929 0.763112 Se\n0.634532 0.293796 0.269064 Se\n0.365470 0.706204 0.730937 Se\n",
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}