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{
"id": "jvasp-100062",
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"updated_at": "2022-09-04T14:36:34.524259Z",
"structure_string": "Sr2 Ni1 Te1 O6\n1.0\n4.913878 -0.030638 -3.827723\n-1.172060 4.752158 -3.852516\n0.014352 0.030638 6.228760\nSr Ni Te O\n2 1 1 6\ndirect\n0.303837 0.303837 0.000000 Sr\n0.696163 0.696163 0.000000 Sr\n0.000000 0.000000 0.000000 Ni\n-0.000000 0.500000 0.500000 Te\n0.755812 0.757639 0.513451 O\n0.244188 0.242361 0.486549 O\n0.797959 0.297959 0.500000 O\n0.755812 0.242361 -0.001827 O\n0.244188 0.757639 0.001827 O\n0.202041 0.702041 0.500000 O\n",
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{
"id": "jvasp-92469",
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"structure_string": "Sr1 Ni1 O3\n1.0\n5.420507 -0.000519 0.005541\n2.710503 -2.710471 0.002675\n0.004250 -0.000195 -3.833341\nSr Ni O\n1 1 3\ndirect\n0.998460 0.008180 0.504989 Sr\n0.498606 0.006213 0.002944 Ni\n0.498414 0.010029 0.505330 O\n0.498236 0.508703 0.007017 O\n0.998446 0.510052 0.007021 O\n",
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{
"id": "jvasp-11705",
"created_at": "2022-09-04T14:38:31.250188Z",
"updated_at": "2022-09-04T14:38:31.250204Z",
"structure_string": "Sr1 Ni4 O8\n1.0\n5.162216 -0.019927 4.347316\n2.010657 4.754591 4.347316\n-0.030190 -0.019927 6.748832\nSr Ni O\n1 4 8\ndirect\n0.500001 0.499999 0.500000 Sr\n0.000000 0.000000 0.000000 Ni\n0.500001 -0.000001 0.500000 Ni\n0.500001 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.773726 0.285794 0.773725 O\n0.226276 0.226275 0.714206 O\n0.226276 0.714205 0.226275 O\n0.714206 0.226275 0.226275 O\n0.278150 0.278149 0.278149 O\n0.721852 0.721850 0.721851 O\n0.773726 0.773724 0.285795 O\n0.285795 0.773724 0.773725 O\n",
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"elements": [
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"density": 4.4833415037288775,
"density_atomic": 0.07793068501240813,
"volume": 166.8149073491416,
"volume_molar": 7.727560407099149,
"formula_full": "Sr1 Ni4 O8",
"formula_reduced": "Sr(NiO2)4",
"formula_anonymous": "AB4C8",
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"spacegroup": 166
},
{
"id": "jvasp-91264",
"created_at": "2022-09-04T14:35:58.712795Z",
"updated_at": "2022-09-04T14:35:58.712821Z",
"structure_string": "Sr2 Ni2 O4\n1.0\n3.582837 -0.000000 -0.784142\n-0.000000 3.763789 0.000000\n-0.048576 0.000000 8.355319\nSr Ni O\n2 2 4\ndirect\n0.333107 0.750000 0.666215 Sr\n0.666893 0.249999 0.333786 Sr\n0.064099 0.750000 0.128201 Ni\n0.935901 0.249999 0.871801 Ni\n0.180150 0.750000 0.360301 O\n0.819850 0.249999 0.639700 O\n0.948329 0.750000 0.896662 O\n0.051668 0.249999 0.103339 O\n",
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],
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"density": 5.2625683356845405,
"density_atomic": 0.07109312158688703,
"volume": 112.5284671910592,
"volume_molar": 8.470778361645003,
"formula_full": "Sr2 Ni2 O4",
"formula_reduced": "SrNiO2",
"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "jvasp-112815",
"created_at": "2022-09-04T14:38:44.410263Z",
"updated_at": "2022-09-04T14:38:44.410288Z",
"structure_string": "Ni4 Sn4 O12\n1.0\n5.111459 -0.000088 1.421503\n-2.753265 4.535031 -0.000131\n0.029780 0.018319 9.794903\nNi Sn O\n4 4 12\ndirect\n0.647287 0.323644 0.029093 Ni\n0.352714 0.676356 0.970905 Ni\n0.647288 0.823644 0.529093 Ni\n0.352713 0.176356 0.470907 Ni\n0.855714 0.927854 0.216429 Sn\n0.855714 0.427854 0.716429 Sn\n0.144288 0.572146 0.283570 Sn\n0.144287 0.072146 0.783570 Sn\n0.451317 0.877171 0.375507 O\n0.451316 0.377171 0.875507 O\n0.252687 0.925857 0.124493 O\n0.252687 0.425857 0.624493 O\n0.747314 0.574142 0.375506 O\n0.949655 0.326831 0.124495 O\n0.548685 0.622828 0.124492 O\n0.548684 0.122829 0.624492 O\n0.050346 0.673169 0.875504 O\n0.949656 0.826832 0.624495 O\n0.747314 0.074143 0.875507 O\n0.050345 0.173168 0.375504 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.601611482004837,
"density_atomic": 0.08818888952253245,
"volume": 226.78593764229174,
"volume_molar": 6.828684194352317,
"formula_full": "Ni4 Sn4 O12",
"formula_reduced": "NiSnO3",
"formula_anonymous": "ABC3",
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"spacegroup": 148
},
{
"id": "jvasp-108922",
"created_at": "2022-09-04T14:38:10.405006Z",
"updated_at": "2022-09-04T14:38:10.405037Z",
"structure_string": "Sr1 Sm1 Ni1 O4\n1.0\n3.624164 -0.016708 -5.561214\n-0.333815 3.608797 -5.561214\n0.015305 0.016708 6.637879\nSr Sm Ni O\n1 1 1 4\ndirect\n0.641490 0.641490 0.000001 Sr\n0.363047 0.363047 0.000001 Sm\n0.003717 0.003717 0.000000 Ni\n0.839771 0.839771 0.000001 O\n0.171562 0.171562 0.000000 O\n0.990205 0.490206 0.500000 O\n0.490206 0.990207 0.500002 O\n",
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"elements": [
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],
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"density": 6.848165013618505,
"density_atomic": 0.08004089480933838,
"volume": 87.45529415524862,
"volume_molar": 7.523829880144465,
"formula_full": "Sr1 Sm1 Ni1 O4",
"formula_reduced": "SrSmNiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.5255873692857147,
"spacegroup": 107
},
{
"id": "jvasp-92772",
"created_at": "2022-09-04T14:36:10.722598Z",
"updated_at": "2022-09-04T14:36:10.722624Z",
"structure_string": "Sm1 Ni1 O3\n1.0\n3.764238 0.000000 0.000000\n-0.000000 3.764238 0.000000\n-0.000000 -0.000000 3.764238\nSm Ni O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 8.002730376631952,
"density_atomic": 0.0937429854726835,
"volume": 53.337324118581535,
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"formula_full": "Sm1 Ni1 O3",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-9498",
"created_at": "2022-09-04T14:38:10.040743Z",
"updated_at": "2022-09-04T14:38:10.040757Z",
"structure_string": "Zn2 Si2 Ni2 O10\n1.0\n5.066200 -0.236604 0.058118\n-1.353799 5.142135 -0.011580\n-1.676635 -2.311354 6.202952\nZn Si Ni O\n2 2 2 10\ndirect\n0.344044 0.197522 0.789458 Zn\n0.664438 0.792301 0.239638 Zn\n0.691100 0.810744 0.748488 Si\n0.317392 0.179102 0.280622 Si\n0.004249 0.494922 0.514555 Ni\n0.004251 0.494925 0.014554 Ni\n0.715263 0.641568 0.921038 O\n0.972635 0.840854 0.657608 O\n0.293234 0.348280 0.108074 O\n0.035860 0.148990 0.371504 O\n0.616349 0.295101 0.486741 O\n0.305115 0.861201 0.148821 O\n0.392150 0.694758 0.542371 O\n0.703386 0.128646 0.880289 O\n0.871412 0.535143 0.253490 O\n0.137100 0.454710 0.775618 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.814903504382221,
"density_atomic": 0.09990667492753373,
"volume": 160.1494595992253,
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"formula_full": "Zn2 Si2 Ni2 O10",
"formula_reduced": "ZnSiNiO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"id": "jvasp-21357",
"created_at": "2022-09-04T14:37:14.310854Z",
"updated_at": "2022-09-04T14:37:14.310881Z",
"structure_string": "Zn2 Si4 Ni2 O12\n1.0\n5.168759 0.128755 1.203999\n1.446706 6.468679 0.532737\n0.186351 -0.104935 6.646416\nZn Si Ni O\n2 4 2 12\ndirect\n0.750000 0.239393 0.760609 Zn\n0.250001 0.760609 0.239393 Zn\n0.239977 0.217425 0.389330 Si\n0.260022 0.610671 0.782577 Si\n0.739977 0.389330 0.217425 Si\n0.760023 0.782577 0.610671 Si\n0.249999 0.096371 0.903632 Ni\n0.750000 0.903633 0.096369 Ni\n0.645897 0.960583 0.794533 O\n0.854104 0.205467 0.039419 O\n0.628140 0.623615 0.134386 O\n0.871860 0.865616 0.376386 O\n0.371860 0.376385 0.865615 O\n0.014549 0.610856 0.673118 O\n0.985450 0.389146 0.326883 O\n0.514551 0.673118 0.610857 O\n0.354103 0.039419 0.205468 O\n0.485451 0.326884 0.389144 O\n0.128140 0.134385 0.623615 O\n0.145897 0.794534 0.960582 O\n",
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],
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"volume": 219.65276795389863,
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"formula_full": "Zn2 Si4 Ni2 O12",
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"spacegroup": 15
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{
"id": "jvasp-11493",
"created_at": "2022-09-04T14:38:15.673871Z",
"updated_at": "2022-09-04T14:38:15.673903Z",
"structure_string": "Si2 Ni4 O8\n1.0\n4.965076 0.000000 2.866588\n1.655025 4.681119 2.866588\n0.000000 0.000000 5.733176\nSi Ni O\n2 4 8\ndirect\n0.125000 0.125000 0.125000 Si\n0.875001 0.875000 0.875000 Si\n0.500001 0.500001 0.500000 Ni\n0.500001 0.500001 1.000000 Ni\n0.000000 0.500001 0.499999 Ni\n0.500000 -0.000000 0.500000 Ni\n0.755864 0.755863 0.755863 O\n0.244137 0.244137 0.767590 O\n0.244138 0.767589 0.244137 O\n0.767589 0.244137 0.244137 O\n0.755864 0.232411 0.755865 O\n0.232413 0.755863 0.755863 O\n0.244137 0.244137 0.244137 O\n0.755864 0.755863 0.232411 O\n",
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],
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"density_atomic": 0.10506478577207773,
"volume": 133.25111641469385,
"volume_molar": 5.731835567688806,
"formula_full": "Si2 Ni4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-11676",
"created_at": "2022-09-04T14:38:01.272139Z",
"updated_at": "2022-09-04T14:38:01.272151Z",
"structure_string": "Ni2 Se2 O8\n1.0\n4.923502 0.004154 -0.000000\n-1.882564 4.549378 -0.000000\n0.000000 0.000000 6.273958\nNi Se O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.351625 0.648377 0.750000 Se\n0.648376 0.351624 0.250000 Se\n0.229956 0.270086 0.750000 O\n0.770044 0.729913 0.250000 O\n0.270085 0.229956 0.250000 O\n0.729914 0.770044 0.750000 O\n0.244915 0.755086 0.974863 O\n0.755084 0.244913 0.474863 O\n0.244915 0.755086 0.525138 O\n0.755084 0.244913 0.025136 O\n",
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],
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"volume": 140.57864360222987,
"volume_molar": 7.054869830187515,
"formula_full": "Ni2 Se2 O8",
"formula_reduced": "NiSeO4",
"formula_anonymous": "ABC4",
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"spacegroup": 63
},
{
"id": "jvasp-55811",
"created_at": "2022-09-04T14:38:36.343687Z",
"updated_at": "2022-09-04T14:38:36.343735Z",
"structure_string": "Ni4 Se4 O12\n1.0\n4.985961 0.000000 0.000000\n0.000000 5.899569 0.000000\n0.000000 0.000000 7.518077\nNi Se O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.980326 0.015695 0.250000 Se\n0.480326 0.484305 0.750000 Se\n0.519673 0.515695 0.250000 Se\n0.019673 0.984305 0.750000 Se\n0.826903 0.426992 0.750000 O\n0.326904 0.073008 0.250000 O\n0.859447 0.183368 0.072696 O\n0.359447 0.316632 0.927305 O\n0.640552 0.683368 0.427304 O\n0.359447 0.316632 0.572696 O\n0.140553 0.816633 0.927305 O\n0.640552 0.683368 0.072696 O\n0.673096 0.926992 0.750000 O\n0.859447 0.183368 0.427304 O\n0.140553 0.816633 0.572696 O\n0.173096 0.573008 0.250000 O\n",
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"elements": [
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],
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"volume": 221.14439246479523,
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"formula_full": "Ni4 Se4 O12",
"formula_reduced": "NiSeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
}
]
}