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{
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{
"id": "jvasp-16695",
"created_at": "2022-09-04T14:37:54.886425Z",
"updated_at": "2022-09-04T14:37:54.886443Z",
"structure_string": "Tm2 Al3 Si2\n1.0\n4.021032 0.000000 0.000000\n-2.010516 4.958907 -0.917088\n0.000000 -0.000312 6.588749\nTm Al Si\n2 3 2\ndirect\n0.381004 0.762011 0.678269 Tm\n0.618995 0.237990 0.321731 Tm\n0.695278 0.390558 0.866556 Al\n0.000000 0.000000 0.000000 Al\n0.304722 0.609444 0.133444 Al\n0.905242 0.810486 0.362112 Si\n0.094757 0.189515 0.637888 Si\n",
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"elements": [
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{
"id": "jvasp-34327",
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"updated_at": "2022-09-04T14:37:11.233394Z",
"structure_string": "Tl2 Ni3 S2\n1.0\n4.825805 -0.011051 2.935257\n1.644832 4.536852 2.935257\n-0.015800 -0.011051 5.648352\nTl Ni S\n2 3 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.499999 0.500000 0.500001 Tl\n-0.000000 0.500000 0.500000 Ni\n0.499999 0.500000 0.000001 Ni\n0.499999 0.000000 0.500000 Ni\n0.772594 0.772595 0.772596 S\n0.227405 0.227405 0.227405 S\n",
"nsites": 7,
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],
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"volume": 124.08158164694404,
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"formula_full": "Tl2 Ni3 S2",
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{
"id": "jvasp-18251",
"created_at": "2022-09-04T14:38:11.725212Z",
"updated_at": "2022-09-04T14:38:11.725239Z",
"structure_string": "Ni3 Pb2 S2\n1.0\n4.895234 -0.023031 2.757033\n1.600769 4.626164 2.757033\n-0.032502 -0.023031 5.618140\nNi Pb S\n3 2 2\ndirect\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 -0.000000 Ni\n0.000000 0.500000 -0.000000 Ni\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.727617 0.727617 0.727617 S\n0.272382 0.272382 0.272382 S\n",
"nsites": 7,
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],
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"density_atomic": 0.054660939833634424,
"volume": 128.06219617344928,
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"formula_full": "Ni3 Pb2 S2",
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"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.1527084057142858,
"spacegroup": 166
},
{
"id": "jvasp-56677",
"created_at": "2022-09-04T14:38:31.035707Z",
"updated_at": "2022-09-04T14:38:31.035717Z",
"structure_string": "Na8 Mn8 O12\n1.0\n6.378173 -0.000000 0.000000\n-0.000000 6.378173 -0.000000\n0.000000 -0.000000 9.456884\nNa Mn O\n8 8 12\ndirect\n0.523992 0.735293 0.362011 Na\n0.476008 0.264706 0.862010 Na\n0.235293 0.976007 0.612011 Na\n0.764706 0.023992 0.112011 Na\n0.023992 0.764706 0.887989 Na\n0.976007 0.235293 0.387989 Na\n0.264706 0.476008 0.137989 Na\n0.735293 0.523992 0.637989 Na\n0.240357 0.460074 0.616312 Mn\n0.039926 0.740357 0.366312 Mn\n0.259643 0.960074 0.133687 Mn\n0.539925 0.759642 0.883687 Mn\n0.960074 0.259643 0.866312 Mn\n0.740357 0.039926 0.633687 Mn\n0.460074 0.240357 0.383687 Mn\n0.759642 0.539925 0.116312 Mn\n0.755618 0.505991 0.895954 O\n0.185847 0.185847 0.000000 O\n0.685846 0.314153 0.250000 O\n0.814153 0.814153 0.500000 O\n0.744381 0.005991 0.854045 O\n0.255619 0.994009 0.354045 O\n0.314153 0.685846 0.750000 O\n0.244381 0.494009 0.395954 O\n0.994009 0.255619 0.645954 O\n0.505991 0.755618 0.104046 O\n0.494009 0.244381 0.604045 O\n0.005991 0.744381 0.145954 O\n",
"nsites": 28,
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"elements": [
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"Mn",
"O"
],
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"density": 3.5195513802836054,
"density_atomic": 0.0727808929899224,
"volume": 384.71635685861975,
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"formula_full": "Na8 Mn8 O12",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 96
},
{
"id": "jvasp-5587",
"created_at": "2022-09-04T14:38:37.866190Z",
"updated_at": "2022-09-04T14:38:37.866216Z",
"structure_string": "U3 Si2 C2\n1.0\n3.596336 -0.000000 -0.668751\n-0.124357 3.594185 -0.668751\n-0.207040 -0.214328 8.890968\nU Si C\n3 2 2\ndirect\n0.826377 0.826378 0.652754 U\n0.173623 0.173623 0.347246 U\n0.000000 0.000000 0.000000 U\n0.584151 0.584151 0.168302 Si\n0.415849 0.415849 0.831699 Si\n0.695380 0.695380 0.390759 C\n0.304621 0.304621 0.609242 C\n",
"nsites": 7,
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"elements": [
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"density": 11.58046481294881,
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"formula_full": "U3 Si2 C2",
"formula_reduced": "U3(SiC)2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 139
},
{
"id": "jvasp-12474",
"created_at": "2022-09-04T14:38:33.289106Z",
"updated_at": "2022-09-04T14:38:33.289122Z",
"structure_string": "Hg6 Cl4 O4\n1.0\n0.000000 6.376379 -0.002578\n7.039711 0.000000 0.000000\n0.000000 -2.752960 -6.337338\nHg Cl O\n6 4 4\ndirect\n0.417201 0.865823 0.757809 Hg\n0.582799 0.365823 0.742192 Hg\n0.582799 0.134177 0.242192 Hg\n0.417201 0.634177 0.257809 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.788076 0.627250 0.049993 Cl\n0.211925 0.127250 0.450007 Cl\n0.788076 0.872750 0.549993 Cl\n0.211925 0.372750 0.950007 Cl\n0.329455 0.605015 0.561922 O\n0.670545 0.105015 0.938079 O\n0.670545 0.394985 0.438079 O\n0.329455 0.894985 0.061922 O\n",
"nsites": 14,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 8.225375647643054,
"density_atomic": 0.04920575984804688,
"volume": 284.51953680287903,
"volume_molar": 12.238690711406697,
"formula_full": "Hg6 Cl4 O4",
"formula_reduced": "Hg3(ClO)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.229200014285714,
"spacegroup": 14
},
{
"id": "jvasp-119445",
"created_at": "2022-09-04T14:38:50.265444Z",
"updated_at": "2022-09-04T14:38:50.265473Z",
"structure_string": "Pr12 Ga8 Ni8\n1.0\n5.707116 -0.000000 0.000000\n0.000000 8.157325 0.000000\n-0.000000 -0.000000 13.102760\nPr Ga Ni\n12 8 8\ndirect\n0.148692 0.894876 0.598159 Pr\n0.851309 0.105123 0.098159 Pr\n0.148692 0.605123 0.401841 Pr\n0.851309 0.394876 0.901841 Pr\n0.851309 0.105123 0.401841 Pr\n0.148692 0.894876 0.901841 Pr\n0.851309 0.394876 0.598159 Pr\n0.148692 0.605123 0.098159 Pr\n0.351597 0.247531 0.750000 Pr\n0.648404 0.752469 0.250000 Pr\n0.351597 0.252469 0.250000 Pr\n0.648404 0.747531 0.750000 Pr\n0.354688 0.250000 -0.000000 Ga\n0.645313 0.750000 0.500000 Ga\n0.645313 0.750000 -0.000000 Ga\n0.354688 0.250000 0.500000 Ga\n0.161371 0.898637 0.250000 Ga\n0.838630 0.398638 0.250000 Ga\n0.838630 0.101362 0.750000 Ga\n0.161371 0.601362 0.750000 Ga\n0.384598 0.532573 0.588919 Ni\n0.615403 0.032573 0.588919 Ni\n0.384598 0.967426 0.088919 Ni\n0.615403 0.467426 0.411081 Ni\n0.384598 0.532573 0.911081 Ni\n0.384598 0.967426 0.411081 Ni\n0.615403 0.032573 0.911081 Ni\n0.615403 0.467426 0.088919 Ni\n",
"nsites": 28,
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"elements": [
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"Ga",
"Ni"
],
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"density": 7.399577593553865,
"density_atomic": 0.045901912380001214,
"volume": 609.9963715716382,
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"formula_full": "Pr12 Ga8 Ni8",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 57
},
{
"id": "jvasp-49856",
"created_at": "2022-09-04T14:36:54.243676Z",
"updated_at": "2022-09-04T14:36:54.243712Z",
"structure_string": "K4 Be4 O6\n1.0\n0.000000 4.968961 -0.002447\n7.950325 0.000000 0.000000\n0.000000 -2.727981 -5.656789\nK Be O\n4 4 6\ndirect\n0.216673 0.351025 0.929705 K\n0.216673 0.148976 0.429705 K\n0.783328 0.851025 0.570295 K\n0.783327 0.648976 0.070295 K\n0.304316 0.513117 0.505780 Be\n0.695684 0.013117 0.994221 Be\n0.304316 0.986883 0.005780 Be\n0.695684 0.486883 0.494221 Be\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.392487 0.939896 0.799384 O\n0.607513 0.439896 0.700617 O\n0.392487 0.560105 0.299383 O\n0.607513 0.060104 0.200617 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.142784467155768,
"density_atomic": 0.0626331794490857,
"volume": 223.52369978887234,
"volume_molar": 9.61493702374694,
"formula_full": "K4 Be4 O6",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-19105",
"created_at": "2022-09-04T14:37:05.454282Z",
"updated_at": "2022-09-04T14:37:05.454301Z",
"structure_string": "Na8 S8 O12\n1.0\n0.000000 6.389435 -0.028187\n8.096402 0.000000 0.000000\n0.000000 -1.041279 -8.429366\nNa S O\n8 8 12\ndirect\n0.876802 0.194544 0.452385 Na\n0.623197 0.694544 0.547617 Na\n0.296979 0.626054 0.083738 Na\n0.376802 0.305455 0.452384 Na\n0.796979 0.873946 0.083738 Na\n0.703020 0.373946 0.916263 Na\n0.203021 0.126054 0.916263 Na\n0.123197 0.805455 0.547616 Na\n0.700276 0.046727 0.733379 S\n0.528602 0.107393 0.209632 S\n0.471397 0.892606 0.790369 S\n0.971397 0.607393 0.790369 S\n0.299723 0.953272 0.266622 S\n0.200276 0.453272 0.733379 S\n0.799723 0.546727 0.266622 S\n0.028602 0.392607 0.209632 S\n0.163199 0.914255 0.116649 O\n0.663198 0.585744 0.116649 O\n0.820622 0.961802 0.617917 O\n0.320623 0.538198 0.617917 O\n0.179377 0.038198 0.382084 O\n0.389021 0.797224 0.336663 O\n0.679377 0.461802 0.382084 O\n0.110979 0.297224 0.663338 O\n0.610979 0.202776 0.663338 O\n0.836801 0.085744 0.883352 O\n0.336801 0.414256 0.883352 O\n0.889020 0.702776 0.336663 O\n",
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"volume": 436.3008272274298,
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"formula_full": "Na8 S8 O12",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-102175",
"created_at": "2022-09-04T14:37:00.719763Z",
"updated_at": "2022-09-04T14:37:00.719786Z",
"structure_string": "Ti3 Te2 Se2\n1.0\n6.401131 -0.029283 3.150186\n5.328661 3.546930 3.150186\n-0.014406 -0.004320 6.784467\nTi Te Se\n3 2 2\ndirect\n0.252722 0.252723 0.809797 Ti\n0.747277 0.747278 0.190205 Ti\n0.000000 0.000000 0.000000 Ti\n0.367545 0.367546 0.315911 Te\n0.632453 0.632455 0.684091 Te\n0.114028 0.114029 0.215730 Se\n0.885970 0.885972 0.784272 Se\n",
"nsites": 7,
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],
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"formula_full": "Ti3 Te2 Se2",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 12
},
{
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"created_at": "2022-09-04T14:36:55.366724Z",
"updated_at": "2022-09-04T14:36:55.366749Z",
"structure_string": "Ba3 Al2 Si2\n1.0\n4.223592 0.000000 -0.878190\n-0.261835 4.954365 -1.259275\n-0.007769 0.039503 10.558266\nBa Al Si\n3 2 2\ndirect\n0.500000 0.000000 -0.000000 Ba\n0.814141 0.814187 0.628281 Ba\n0.185859 0.185812 0.371719 Ba\n0.065583 0.565547 0.131165 Al\n0.934417 0.434451 0.868835 Al\n0.634360 0.634293 0.268719 Si\n0.365640 0.365706 0.731281 Si\n",
"nsites": 7,
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"elements": [
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],
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"density_atomic": 0.031657106828062435,
"volume": 221.1193852305812,
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"formula_full": "Ba3 Al2 Si2",
"formula_reduced": "Ba3(AlSi)2",
"formula_anonymous": "A2B2C3",
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},
{
"id": "jvasp-50278",
"created_at": "2022-09-04T14:37:05.099085Z",
"updated_at": "2022-09-04T14:37:05.099103Z",
"structure_string": "Na4 Be4 O6\n1.0\n0.000000 4.974246 0.011575\n6.843437 0.000000 0.000000\n0.000000 -1.861569 -5.486768\nNa Be O\n4 4 6\ndirect\n0.251418 0.367178 0.888765 Na\n0.748583 0.867179 0.611235 Na\n0.251418 0.132822 0.388764 Na\n0.748583 0.632822 0.111235 Na\n0.298672 0.521580 0.490993 Be\n0.298672 0.978420 0.990994 Be\n0.701328 0.021580 0.009006 Be\n0.701328 0.478420 0.509006 Be\n-0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.419402 0.054864 0.787409 O\n0.580599 0.554865 0.712591 O\n0.419402 0.445136 0.287409 O\n0.580599 0.945136 0.212590 O\n",
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],
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"volume": 186.62727541103035,
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"formula_full": "Na4 Be4 O6",
"formula_reduced": "Na2Be2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.2264001,
"spacegroup": 14
}
]
}