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{
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{
"id": "jvasp-23329",
"created_at": "2022-09-04T14:37:38.546618Z",
"updated_at": "2022-09-04T14:37:38.546642Z",
"structure_string": "Tb4 Ge4 Ru2\n1.0\n4.165169 -0.000000 0.991660\n2.008419 5.393728 0.807342\n-0.009932 -0.011762 9.284815\nTb Ge Ru\n4 4 2\ndirect\n0.316200 0.756061 0.611539 Tb\n0.683801 0.243940 0.388460 Tb\n0.501503 0.170255 0.826740 Tb\n0.498498 0.829746 0.173260 Tb\n0.146247 0.773539 0.933969 Ge\n0.853754 0.226462 0.066030 Ge\n0.013895 0.348063 0.624146 Ge\n0.986106 0.651937 0.375853 Ge\n0.226952 0.416917 0.129177 Ru\n0.773048 0.583084 0.870822 Ru\n",
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"formula_full": "Tb4 Ge4 Ru2",
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{
"id": "jvasp-56523",
"created_at": "2022-09-04T14:37:34.023764Z",
"updated_at": "2022-09-04T14:37:34.023794Z",
"structure_string": "Ba4 Al8 Ge8\n1.0\n4.315003 0.000000 0.000000\n-0.000000 10.288694 0.000000\n0.000000 0.000000 11.079972\nBa Al Ge\n4 8 8\ndirect\n0.749999 0.251704 0.675316 Ba\n0.749999 0.751704 0.824684 Ba\n0.250000 0.748295 0.324684 Ba\n0.250000 0.248295 0.175316 Ba\n0.250000 0.101072 0.452799 Al\n0.749999 0.957457 0.118663 Al\n0.250000 0.601071 0.047201 Al\n0.250000 0.542543 0.618663 Al\n0.749999 0.457457 0.381337 Al\n0.749999 0.898928 0.547201 Al\n0.250000 0.042543 0.881337 Al\n0.749999 0.398928 0.952799 Al\n0.250000 0.975520 0.656737 Ge\n0.250000 0.353817 0.459838 Ge\n0.749999 0.646182 0.540161 Ge\n0.250000 0.475520 0.843262 Ge\n0.749999 0.524480 0.156737 Ge\n0.749999 0.024480 0.343263 Ge\n0.250000 0.853817 0.040161 Ge\n0.749999 0.146182 0.959838 Ge\n",
"nsites": 20,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Ba-Ge",
"density": 4.544693250939024,
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"volume": 491.9036167941152,
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"formula_full": "Ba4 Al8 Ge8",
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"spacegroup": 62
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{
"id": "jvasp-16313",
"created_at": "2022-09-04T14:37:52.997124Z",
"updated_at": "2022-09-04T14:37:52.997135Z",
"structure_string": "Sr1 Ge2 Rh2\n1.0\n3.968004 -0.000000 -1.442648\n-0.524503 3.933186 -1.442648\n0.010484 0.011975 6.207161\nSr Ge Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.631976 0.631977 0.263953 Ge\n0.368022 0.368023 0.736046 Ge\n0.749999 0.250000 0.499999 Rh\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
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"elements": [
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"Ge",
"Rh"
],
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"density": 7.5093757138229575,
"density_atomic": 0.05154021392670262,
"volume": 97.01162682620406,
"volume_molar": 11.684353442079859,
"formula_full": "Sr1 Ge2 Rh2",
"formula_reduced": "Sr(GeRh)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.2945788419999995,
"spacegroup": 139
},
{
"id": "jvasp-37539",
"created_at": "2022-09-04T14:37:26.901841Z",
"updated_at": "2022-09-04T14:37:26.901872Z",
"structure_string": "Th2 Ni4 Sn4\n1.0\n4.463545 0.000000 0.000000\n0.000000 4.463545 0.000000\n0.000000 0.000000 10.083380\nTh Ni Sn\n2 4 4\ndirect\n0.499999 0.000000 0.233415 Th\n0.000000 0.499999 0.766585 Th\n0.499999 0.499999 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.499999 0.372942 Ni\n0.499999 0.000000 0.627058 Ni\n0.000000 0.499999 0.125511 Sn\n0.499999 0.499999 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.499999 0.000000 0.874489 Sn\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Ni",
"Sn"
],
"chemical_system": "Ni-Sn-Th",
"density": 9.70144506697278,
"density_atomic": 0.049777608846150255,
"volume": 200.89353891842052,
"volume_molar": 12.098091691412664,
"formula_full": "Th2 Ni4 Sn4",
"formula_reduced": "Th(NiSn)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.2332727600000002,
"spacegroup": 129
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{
"id": "jvasp-16744",
"created_at": "2022-09-04T14:37:43.928853Z",
"updated_at": "2022-09-04T14:37:43.928872Z",
"structure_string": "Ca1 Zn2 Si2\n1.0\n3.992286 0.000000 -1.465307\n-0.537817 3.955895 -1.465307\n-0.090993 -0.104202 5.923311\nCa Zn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750001 0.250000 0.500000 Zn\n0.250000 0.749999 0.499999 Zn\n0.615374 0.615373 0.230748 Si\n0.384627 0.384626 0.769251 Si\n",
"nsites": 5,
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"elements": [
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"Zn",
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],
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"density": 4.083845213877844,
"density_atomic": 0.054154700437588174,
"volume": 92.32808896731623,
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"formula_full": "Ca1 Zn2 Si2",
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{
"id": "jvasp-30393",
"created_at": "2022-09-04T14:38:03.970914Z",
"updated_at": "2022-09-04T14:38:03.970934Z",
"structure_string": "Li2 Ni1 O2\n1.0\n-3.054718 -0.000000 -0.000000\n-1.527360 2.645463 -0.000000\n-0.000000 1.763642 -6.191777\nLi Ni O\n2 1 2\ndirect\n0.763670 0.472662 0.291006 Li\n0.236332 0.527335 0.708995 Li\n0.000000 0.000000 0.000000 Ni\n0.602698 0.794605 0.808090 O\n0.397304 0.205393 0.191910 O\n",
"nsites": 5,
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"formula_full": "Li2 Ni1 O2",
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"spacegroup": 166
},
{
"id": "jvasp-10786",
"created_at": "2022-09-04T14:38:09.640652Z",
"updated_at": "2022-09-04T14:38:09.640678Z",
"structure_string": "Zr4 S2 N4\n1.0\n1.814864 -3.143436 0.000000\n1.814864 3.143436 -0.000000\n-0.000000 -0.000000 12.891935\nZr S N\n4 2 4\ndirect\n0.333332 0.666666 0.602650 Zr\n0.666666 0.333332 0.102650 Zr\n0.666666 0.333332 0.397349 Zr\n0.333332 0.666666 0.897349 Zr\n0.000000 0.000000 0.250000 S\n0.000000 0.000000 0.750000 S\n0.666666 0.333332 0.568071 N\n0.333332 0.666666 0.068071 N\n0.333332 0.666666 0.431929 N\n0.666666 0.333332 0.931929 N\n",
"nsites": 10,
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"elements": [
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"N"
],
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"density": 5.475720876651815,
"density_atomic": 0.06798344817938064,
"volume": 147.09462770429167,
"volume_molar": 8.8582455307504,
"formula_full": "Zr4 S2 N4",
"formula_reduced": "Zr2SN2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 4.0541651,
"spacegroup": 194
},
{
"id": "jvasp-13380",
"created_at": "2022-09-04T14:38:03.957618Z",
"updated_at": "2022-09-04T14:38:03.957634Z",
"structure_string": "Rb8 Cd4 O8\n1.0\n6.353186 -0.000000 0.000000\n0.000000 6.390913 0.000000\n0.000000 0.000000 10.565179\nRb Cd O\n8 4 8\ndirect\n0.396637 0.107719 0.344220 Rb\n0.603364 0.392280 0.844220 Rb\n0.896637 0.892280 0.344220 Rb\n0.103363 0.607719 0.844220 Rb\n0.603364 0.892280 0.655781 Rb\n0.396637 0.607719 0.155780 Rb\n0.896637 0.392280 0.155780 Rb\n0.103363 0.107719 0.655781 Rb\n0.250000 0.040259 0.000000 Cd\n0.750000 0.959741 0.000000 Cd\n0.250000 0.540258 0.500000 Cd\n0.750000 0.459741 0.500000 Cd\n0.519038 0.190660 0.096451 O\n0.019037 0.809340 0.096451 O\n0.519038 0.690660 0.403549 O\n0.480963 0.309340 0.596451 O\n0.480963 0.809340 0.903549 O\n0.980963 0.190660 0.903549 O\n0.019037 0.309340 0.403549 O\n0.980963 0.690660 0.596451 O\n",
"nsites": 20,
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"elements": [
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"density": 4.882747359821973,
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"formula_full": "Rb8 Cd4 O8",
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"spacegroup": 60
},
{
"id": "jvasp-25890",
"created_at": "2022-09-04T14:38:07.245649Z",
"updated_at": "2022-09-04T14:38:07.245677Z",
"structure_string": "K8 Pb4 O8\n1.0\n7.371571 -0.006870 0.007132\n-3.634205 -6.571763 -0.031466\n-3.460481 0.874271 -9.281555\nK Pb O\n8 4 8\ndirect\n0.236510 0.728145 0.505876 K\n0.078733 0.071819 0.826728 K\n0.932768 0.450225 0.168141 K\n0.921266 0.928181 0.173272 K\n0.603338 0.568711 0.862415 K\n0.067232 0.549775 0.831860 K\n0.396661 0.431288 0.137586 K\n0.763489 0.271854 0.494124 K\n0.402516 0.939081 0.136964 Pb\n0.706905 0.720139 0.477662 Pb\n0.293095 0.279861 0.522338 Pb\n0.597484 0.060918 0.863036 Pb\n0.499307 0.205105 0.993297 O\n0.813451 0.601134 0.349640 O\n0.944047 0.218373 0.983352 O\n0.500692 0.794895 0.006703 O\n0.055952 0.781627 0.016648 O\n0.186548 0.398865 0.650360 O\n0.662728 0.475271 0.633352 O\n0.337272 0.524729 0.366649 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.68604728844742,
"density_atomic": 0.04445564804782761,
"volume": 449.88659210373,
"volume_molar": 13.546401918426834,
"formula_full": "K8 Pb4 O8",
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"formula_anonymous": "AB2C2",
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"spacegroup": 2
},
{
"id": "jvasp-38412",
"created_at": "2022-09-04T14:38:07.707642Z",
"updated_at": "2022-09-04T14:38:07.707662Z",
"structure_string": "Pr2 B4 Os4\n1.0\n-3.311802 4.615338 0.000000\n-3.311802 -4.615338 0.000000\n3.311802 0.000000 5.057210\nPr B Os\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.750001 0.500000 Pr\n0.683786 0.316213 0.000000 B\n0.316213 0.683786 0.000000 B\n0.933784 0.066218 0.500000 B\n0.566218 0.433784 0.500000 B\n0.612996 0.112995 0.225992 Os\n0.637002 0.637002 0.274006 Os\n0.362998 0.362998 0.725995 Os\n0.887005 0.387005 0.774009 Os\n",
"nsites": 10,
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"elements": [
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],
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"density": 11.664383374115854,
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"volume": 154.5997756872947,
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"formula_full": "Pr2 B4 Os4",
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"spacegroup": 70
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{
"id": "jvasp-18058",
"created_at": "2022-09-04T14:38:13.750744Z",
"updated_at": "2022-09-04T14:38:13.750769Z",
"structure_string": "Yb1 Ge2 Ru2\n1.0\n3.965691 -0.000000 -1.568104\n-0.620055 3.916917 -1.568104\n-0.005004 -0.005858 5.785958\nYb Ge Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.630454 0.630455 0.260909 Ge\n0.369546 0.369546 0.739092 Ge\n0.750000 0.250000 0.500001 Ru\n0.250000 0.750000 0.500001 Ru\n",
"nsites": 5,
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"volume": 89.80206043326324,
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},
{
"id": "jvasp-17676",
"created_at": "2022-09-04T14:38:14.250683Z",
"updated_at": "2022-09-04T14:38:14.250701Z",
"structure_string": "U1 Mn2 Ge2\n1.0\n3.843733 -0.000000 -1.335707\n-0.464161 3.815604 -1.335707\n-0.213309 -0.240830 5.584529\nU Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.250000 0.749999 0.499999 Mn\n0.749999 0.250000 0.499999 Mn\n0.628951 0.628950 0.257901 Ge\n0.371049 0.371048 0.742097 Ge\n",
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}
]
}