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{
"id": "jvasp-58577",
"created_at": "2022-09-04T14:38:35.056992Z",
"updated_at": "2022-09-04T14:38:35.057021Z",
"structure_string": "Mg2 Ni4 O8\n1.0\n2.892190 -0.000000 -0.000000\n-1.446094 4.690484 0.000000\n-0.000000 -0.000000 9.295635\nMg Ni O\n2 4 8\ndirect\n0.392129 0.784255 0.750000 Mg\n0.607873 0.215745 0.250000 Mg\n0.865540 0.731079 0.070588 Ni\n0.134461 0.268920 0.929412 Ni\n0.865540 0.731079 0.429412 Ni\n0.134461 0.268920 0.570588 Ni\n0.225293 0.450586 0.387874 O\n0.774709 0.549413 0.612127 O\n0.774709 0.549413 0.887874 O\n0.225293 0.450586 0.112127 O\n0.957256 0.914510 0.250000 O\n0.042745 0.085490 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"structure_string": "Mg2 Ni4 O8\n1.0\n5.790305 -0.073922 0.031583\n2.831135 5.051512 0.031583\n2.899600 1.674085 4.735027\nMg Ni O\n2 4 8\ndirect\n0.124999 0.625000 0.625000 Mg\n0.625000 0.125001 0.625000 Mg\n0.997689 0.997689 0.002310 Ni\n0.252311 0.252312 0.247689 Ni\n0.625000 0.625000 0.124999 Ni\n0.625000 0.625001 0.625000 Ni\n0.389357 0.389358 0.373532 O\n0.405912 0.854459 0.369814 O\n0.389357 0.389358 0.847753 O\n0.854459 0.405913 0.369814 O\n0.395541 0.844088 0.880185 O\n0.844088 0.395542 0.880185 O\n0.860643 0.860643 0.402246 O\n0.860643 0.860644 0.876467 O\n",
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"density": 4.919288434115641,
"density_atomic": 0.10081828805794277,
"volume": 138.8636949672648,
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"formula_full": "Mg2 Ni4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-116840",
"created_at": "2022-09-04T14:38:45.854871Z",
"updated_at": "2022-09-04T14:38:45.854896Z",
"structure_string": "Mg2 Ni4 O8\n1.0\n5.130938 -0.000264 -2.755573\n-1.480368 4.912599 -2.755573\n-0.172830 -0.232374 5.832499\nMg Ni O\n2 4 8\ndirect\n0.375003 0.625002 0.750002 Mg\n0.624998 0.375000 0.250001 Mg\n0.000000 0.000001 0.500001 Ni\n-0.000000 0.500000 0.000001 Ni\n0.500000 0.000001 0.500001 Ni\n-0.000000 -0.000000 0.000000 Ni\n0.763457 0.789298 0.526869 O\n0.762425 0.236587 0.973153 O\n0.210703 0.236541 0.973127 O\n0.236544 0.210704 0.473133 O\n0.236585 0.762435 0.473151 O\n0.237576 0.763416 0.026850 O\n0.763416 0.237567 0.526850 O\n0.789297 0.763461 0.026875 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Mg-Ni-O",
"density": 4.864074432233194,
"density_atomic": 0.09968670546806824,
"volume": 140.43999081185902,
"volume_molar": 6.041067092872297,
"formula_full": "Mg2 Ni4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-91608",
"created_at": "2022-09-04T14:35:44.296123Z",
"updated_at": "2022-09-04T14:35:44.296150Z",
"structure_string": "Mg3 Ni1 O4\n1.0\n4.204128 0.000000 -0.000000\n0.000000 4.204128 0.000000\n0.000000 0.000000 4.204128\nMg Ni O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"density_atomic": 0.10766193879061726,
"volume": 74.30666853918109,
"volume_molar": 5.593565216870152,
"formula_full": "Mg3 Ni1 O4",
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"formula_anonymous": "AB3C4",
"energy_above_hull": 0.8778629437500001,
"spacegroup": 221
},
{
"id": "jvasp-9520",
"created_at": "2022-09-04T14:37:11.090801Z",
"updated_at": "2022-09-04T14:37:11.090811Z",
"structure_string": "Mg2 Ni2 P2 O10\n1.0\n5.260443 -0.144592 0.410557\n-1.417056 5.128393 -0.070905\n-1.082326 -1.968729 5.941767\nMg Ni P O\n2 2 2 10\ndirect\n0.886534 0.725582 0.258560 Mg\n0.114655 0.277053 0.727687 Mg\n0.500593 0.001336 0.493147 Ni\n0.500577 0.001326 -0.006853 Ni\n0.237754 0.354866 0.238955 P\n0.763432 0.647812 0.747326 P\n0.523496 0.371403 0.179812 O\n0.180618 0.154418 0.385872 O\n0.477697 0.631255 0.806490 O\n0.820536 0.848220 0.600380 O\n0.775730 0.362936 0.604069 O\n-0.026854 0.734057 0.955056 O\n0.225464 0.639729 0.382256 O\n0.028068 0.268712 0.031223 O\n0.385335 0.076534 0.757532 O\n0.615849 0.926128 0.228761 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Ni-O-P",
"density": 3.9824576989712215,
"density_atomic": 0.09891436595364943,
"volume": 161.75607906638643,
"volume_molar": 6.088236730771678,
"formula_full": "Mg2 Ni2 P2 O10",
"formula_reduced": "MgNiPO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"id": "jvasp-45686",
"created_at": "2022-09-04T14:36:34.752847Z",
"updated_at": "2022-09-04T14:36:34.752883Z",
"structure_string": "Pr2 Mg2 Ni4 O12\n1.0\n0.000000 5.372503 -0.000236\n5.198097 0.000000 0.000000\n0.000000 0.000081 -7.433679\nPr Mg Ni O\n2 2 4 12\ndirect\n0.289959 0.990637 0.750000 Pr\n0.710040 0.490637 0.250001 Pr\n0.812555 0.529491 0.749999 Mg\n0.187444 0.029491 0.250002 Mg\n0.750487 0.002876 0.998495 Ni\n0.750490 0.002876 0.501506 Ni\n0.249509 0.502876 0.498494 Ni\n0.249512 0.502876 0.001506 Ni\n0.449687 0.193242 0.055352 O\n0.990175 0.265695 0.443041 O\n0.990178 0.265690 0.056960 O\n0.201019 0.427425 0.750001 O\n0.265142 0.628855 0.250000 O\n0.009822 0.765691 0.943041 O\n0.550311 0.693243 0.555351 O\n0.009825 0.765695 0.556959 O\n0.449688 0.193242 0.444650 O\n0.798980 0.927425 0.250000 O\n0.550312 0.693242 0.944649 O\n0.734857 0.128855 0.750001 O\n",
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"elements": [
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],
"chemical_system": "Mg-Ni-O-Pr",
"density": 6.056616742880725,
"density_atomic": 0.09633966819130484,
"volume": 207.59880509745315,
"volume_molar": 6.250946129523342,
"formula_full": "Pr2 Mg2 Ni4 O12",
"formula_reduced": "PrMg(NiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.88576847,
"spacegroup": 31
},
{
"id": "jvasp-49638",
"created_at": "2022-09-04T14:37:07.367988Z",
"updated_at": "2022-09-04T14:37:07.368010Z",
"structure_string": "Mg4 Ni2 Sb2 O12\n1.0\n0.000000 5.077379 -0.135115\n7.601372 0.000000 0.000000\n0.000000 -0.182967 -5.305131\nMg Ni Sb O\n4 2 2 12\ndirect\n0.477772 0.750000 0.420642 Mg\n0.522228 0.250000 0.579359 Mg\n0.016458 0.750000 0.951730 Mg\n-0.016458 0.250000 0.048270 Mg\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.317491 0.573441 0.690524 O\n0.634254 0.750000 0.066702 O\n0.682508 0.073441 0.309476 O\n0.141925 0.250000 0.430798 O\n0.188348 0.926177 0.191210 O\n0.811651 0.073823 0.808791 O\n0.188348 0.573823 0.191210 O\n0.317491 0.926559 0.690524 O\n0.858075 0.750000 0.569203 O\n0.682508 0.426559 0.309476 O\n0.811651 0.426177 0.808791 O\n0.365746 0.250000 0.933299 O\n",
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],
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"formula_full": "Mg4 Ni2 Sb2 O12",
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"spacegroup": 11
},
{
"id": "jvasp-9519",
"created_at": "2022-09-04T14:37:19.130169Z",
"updated_at": "2022-09-04T14:37:19.130197Z",
"structure_string": "Mg2 Si2 Ni2 O10\n1.0\n4.978610 -0.295159 0.155775\n-1.553098 5.162724 -0.038385\n-1.386975 -2.292177 6.116210\nMg Si Ni O\n2 2 2 10\ndirect\n0.869583 0.720546 0.246794 Mg\n0.136159 0.284098 0.739040 Mg\n0.196966 0.322670 0.236452 Si\n0.808776 0.681979 0.749395 Si\n0.502874 0.002325 0.492926 Ni\n0.502875 0.002330 0.992926 Ni\n0.490473 0.355341 0.142907 O\n0.202439 0.140389 0.401284 O\n0.515269 0.649310 0.842938 O\n0.803304 0.864261 0.584560 O\n0.802438 0.373114 0.615706 O\n0.092128 0.793900 0.970175 O\n0.203305 0.631538 0.370138 O\n0.913614 0.210743 0.015670 O\n0.374609 0.050729 0.740170 O\n0.631140 0.953925 0.245679 O\n",
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],
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"formula_full": "Mg2 Si2 Ni2 O10",
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"spacegroup": 2
},
{
"id": "jvasp-22094",
"created_at": "2022-09-04T14:37:42.429475Z",
"updated_at": "2022-09-04T14:37:42.429494Z",
"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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"volume": 345.81878097343855,
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"formula_full": "Mg3 Ni20 P6",
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},
{
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"created_at": "2022-09-04T14:35:50.561248Z",
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"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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"spacegroup": 166
},
{
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"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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],
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"volume": 90.03009134093307,
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"formula_full": "Pr1 Mg1 Ni4",
"formula_reduced": "PrMgNi4",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"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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"formula_full": "Pr4 Mg2 Ni4",
"formula_reduced": "Pr2MgNi2",
"formula_anonymous": "AB2C2",
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"spacegroup": 127
}
]
}