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{
"id": "jvasp-5281",
"created_at": "2022-09-04T14:35:42.952146Z",
"updated_at": "2022-09-04T14:35:42.952162Z",
"structure_string": "Si4 H16\n1.0\n0.000000 7.393492 0.065426\n4.740377 0.000000 0.000000\n0.000000 -1.824042 -7.267587\nSi H\n4 16\ndirect\n0.248508 0.063323 0.846100 Si\n0.751492 0.563323 0.653900 Si\n0.751492 0.936678 0.153899 Si\n0.248508 0.436677 0.346100 Si\n0.589230 0.089986 0.193884 H\n0.410769 0.589986 0.306116 H\n0.300602 0.365469 0.888371 H\n0.699399 0.865469 0.611630 H\n0.699398 0.634532 0.111629 H\n0.300601 0.134532 0.388370 H\n0.085285 0.046200 0.681317 H\n0.914715 0.953800 0.318683 H\n0.589231 0.410015 0.693884 H\n0.085285 0.453800 0.181317 H\n0.198136 0.568988 0.508162 H\n0.801864 0.068987 0.991838 H\n0.801864 0.431013 0.491838 H\n0.198136 0.931013 0.008162 H\n0.914715 0.546201 0.818683 H\n0.410770 0.910015 0.806116 H\n",
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{
"id": "jvasp-58898",
"created_at": "2022-09-04T14:37:02.578422Z",
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"structure_string": "Th2 Ta4 O14\n1.0\n3.914224 0.000000 -0.000000\n-1.957113 7.707038 -0.803075\n-0.000000 -0.009665 8.425601\nTh Ta O\n2 4 14\ndirect\n0.313706 0.627410 0.333985 Th\n0.686294 0.372590 0.666016 Th\n0.071708 0.143418 0.365696 Ta\n0.928292 0.856582 0.634305 Ta\n0.109042 0.218083 0.980314 Ta\n0.890958 0.781917 0.019686 Ta\n0.831542 0.663085 0.806717 O\n0.168458 0.336916 0.193283 O\n0.802398 0.604800 0.166171 O\n0.197602 0.395201 0.833829 O\n0.987544 0.975088 0.858886 O\n0.585173 0.170347 0.389479 O\n0.414827 0.829654 0.610521 O\n0.392707 0.785413 0.065705 O\n0.607293 0.214588 0.934296 O\n0.057151 0.114302 0.608548 O\n0.942849 0.885699 0.391453 O\n0.012456 0.024913 0.141115 O\n0.195477 0.390955 0.497031 O\n0.804523 0.609046 0.502970 O\n",
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],
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"volume": 254.14534023993582,
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"formula_full": "Th2 Ta4 O14",
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"spacegroup": 12
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{
"id": "jvasp-34217",
"created_at": "2022-09-04T14:37:12.810012Z",
"updated_at": "2022-09-04T14:37:12.810039Z",
"structure_string": "Sr2 Zn1 Re1 O6\n1.0\n4.853214 -0.000080 -2.774779\n-1.586427 4.586718 -2.774732\n0.022222 0.031253 5.670707\nSr Zn Re O\n2 1 1 6\ndirect\n0.750006 0.250001 0.500006 Sr\n0.249992 0.749998 0.499991 Sr\n-0.000001 0.000001 0.000001 Zn\n0.500000 0.500001 0.000002 Re\n0.259902 0.259920 0.519814 O\n0.740096 0.740079 0.480183 O\n0.305779 0.213649 -0.000008 O\n0.694221 0.786352 0.000009 O\n0.213667 0.694214 0.000004 O\n0.786332 0.305786 -0.000003 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.832462179565143,
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"volume": 127.07232231190015,
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"formula_full": "Sr2 Zn1 Re1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 87
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{
"id": "jvasp-11530",
"created_at": "2022-09-04T14:36:45.755302Z",
"updated_at": "2022-09-04T14:36:45.755318Z",
"structure_string": "Zn4 Cu2 N4\n1.0\n3.262997 0.000000 1.311379\n0.996953 5.379783 2.234574\n-0.851714 -0.181908 6.834462\nZn Cu N\n4 2 4\ndirect\n0.653275 0.188977 0.504476 Zn\n0.346727 0.811022 0.495523 Zn\n0.087910 0.602294 0.221885 Zn\n0.912091 0.397705 0.778115 Zn\n0.369666 0.160994 0.099675 Cu\n0.630335 0.839006 0.900324 Cu\n0.199032 0.241699 0.360237 N\n0.800969 0.758300 0.639762 N\n0.484648 0.224565 0.806140 N\n0.515354 0.775434 0.193859 N\n",
"nsites": 10,
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],
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"density": 5.811971382840997,
"density_atomic": 0.07869619343659869,
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"formula_full": "Zn4 Cu2 N4",
"formula_reduced": "Zn2CuN2",
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{
"id": "jvasp-55538",
"created_at": "2022-09-04T14:36:35.527037Z",
"updated_at": "2022-09-04T14:36:35.527061Z",
"structure_string": "Sb4 Pt4 O14\n1.0\n6.356101 0.000000 3.669696\n2.118700 5.992588 3.669696\n0.000000 0.000000 7.339393\nSb Pt O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.500000 -0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Pt\n0.500000 -0.000000 0.000000 Pt\n-0.000000 0.500000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.334814 0.915186 0.334814 O\n0.915186 0.334814 0.915186 O\n0.915186 0.334814 0.334814 O\n0.625000 0.625000 0.625000 O\n0.665186 0.084814 0.084814 O\n0.084814 0.665186 0.084814 O\n0.084814 0.084814 0.665186 O\n0.665186 0.665186 0.084815 O\n0.665186 0.084814 0.665186 O\n0.334814 0.915186 0.915186 O\n0.084814 0.665186 0.665186 O\n0.375000 0.375000 0.375000 O\n0.915186 0.915186 0.334815 O\n0.334814 0.334814 0.915186 O\n",
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"elements": [
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"density": 8.85866845380186,
"density_atomic": 0.0786968460797225,
"volume": 279.5537698894982,
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"formula_full": "Sb4 Pt4 O14",
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"formula_anonymous": "A2B2C7",
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{
"id": "jvasp-8150",
"created_at": "2022-09-04T14:37:05.474771Z",
"updated_at": "2022-09-04T14:37:05.474790Z",
"structure_string": "Si2 O4\n1.0\n5.083109 0.000000 -2.442157\n-1.083838 4.054854 -2.255901\n-0.954122 -0.537284 4.525164\nSi O\n2 4\ndirect\n-0.000001 0.749999 -0.000001 Si\n-0.000000 0.250000 -0.000000 Si\n-0.001343 0.646792 0.293584 O\n0.705072 0.853207 0.706414 O\n0.294928 0.146793 0.293585 O\n0.001343 0.353208 0.706415 O\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.07870100767570277,
"volume": 76.23790567871433,
"volume_molar": 7.651923320747017,
"formula_full": "Si2 O4",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
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"spacegroup": 140
},
{
"id": "jvasp-22620",
"created_at": "2022-09-04T14:35:52.757177Z",
"updated_at": "2022-09-04T14:35:52.757203Z",
"structure_string": "K1 Ni1 F3\n1.0\n3.990140 -0.000000 0.000000\n-0.000000 3.990140 0.000000\n0.000000 -0.000000 3.990140\nK Ni F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 5,
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"elements": [
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"Ni",
"F"
],
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"density": 4.045935224374984,
"density_atomic": 0.07870559435036496,
"volume": 63.52788567661474,
"volume_molar": 7.6514773945952355,
"formula_full": "K1 Ni1 F3",
"formula_reduced": "KNiF3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-52286",
"created_at": "2022-09-04T14:37:02.549694Z",
"updated_at": "2022-09-04T14:37:02.549720Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n4.887072 0.000000 0.000000\n-0.000000 6.824104 0.000000\n0.000000 0.000000 10.667337\nLi Si Bi O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.887898 0.750000 0.578164 Si\n0.612101 0.750000 0.078164 Si\n0.387898 0.250000 0.921836 Si\n0.112101 0.250000 0.421836 Si\n0.064182 0.750000 0.279960 Bi\n0.435817 0.750000 0.779961 Bi\n0.564182 0.250000 0.220040 Bi\n0.935817 0.250000 0.720040 Bi\n0.253015 0.062931 0.343583 O\n0.280587 0.750000 0.072585 O\n0.219413 0.750000 0.572585 O\n0.246985 0.062931 0.843583 O\n0.246985 0.437069 0.843583 O\n0.246111 0.250000 0.062411 O\n0.753889 0.750000 0.937589 O\n0.746985 0.937068 0.656417 O\n0.753014 0.562931 0.156417 O\n0.780586 0.250000 0.427415 O\n0.719413 0.250000 0.927415 O\n0.746985 0.562931 0.656417 O\n0.253015 0.437069 0.343583 O\n0.746110 0.750000 0.437589 O\n0.753014 0.937068 0.156417 O\n0.253889 0.250000 0.562411 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.750634436419203,
"density_atomic": 0.0787059638192664,
"volume": 355.7544897651821,
"volume_molar": 7.651441476313949,
"formula_full": "Li4 Si4 Bi4 O16",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
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{
"id": "jvasp-14722",
"created_at": "2022-09-04T14:36:40.189125Z",
"updated_at": "2022-09-04T14:36:40.189149Z",
"structure_string": "Cr6 Pt2\n1.0\n4.666793 -0.000000 0.000000\n-0.000000 4.666793 0.000000\n0.000000 0.000000 4.666793\nCr Pt\n6 2\ndirect\n0.250000 0.000000 0.500000 Cr\n0.749999 0.000000 0.500000 Cr\n0.000000 0.500000 0.250000 Cr\n0.000000 0.500000 0.749999 Cr\n0.500000 0.749999 0.000000 Cr\n0.500000 0.250000 0.000000 Cr\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n",
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"elements": [
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"volume": 101.63788363085098,
"volume_molar": 7.6509705221685556,
"formula_full": "Cr6 Pt2",
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"formula_anonymous": "AB3",
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},
{
"id": "jvasp-98313",
"created_at": "2022-09-04T14:36:22.136451Z",
"updated_at": "2022-09-04T14:36:22.136481Z",
"structure_string": "U4 W4 C8\n1.0\n3.245205 -0.000000 -0.000000\n0.000000 5.659935 0.000000\n0.000000 0.000001 11.067036\nU W C\n4 4 8\ndirect\n0.250000 0.580116 0.358485 U\n0.749999 0.919885 0.858485 U\n0.250000 0.080115 0.141515 U\n0.749999 0.419885 0.641516 U\n0.250000 0.420641 0.897471 W\n0.250000 0.920641 0.602529 W\n0.749999 0.079359 0.397471 W\n0.749999 0.579359 0.102529 W\n0.250000 0.162959 0.755209 C\n0.749999 0.751499 0.507634 C\n0.250000 0.748503 0.007634 C\n0.749999 0.251497 0.992365 C\n0.749999 0.837038 0.244792 C\n0.749999 0.337042 0.255209 C\n0.250000 0.662963 0.744792 C\n0.250000 0.248502 0.492365 C\n",
"nsites": 16,
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],
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"volume": 203.27543672103423,
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"formula_full": "U4 W4 C8",
"formula_reduced": "UWC2",
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},
{
"id": "jvasp-110617",
"created_at": "2022-09-04T14:38:39.197636Z",
"updated_at": "2022-09-04T14:38:39.197657Z",
"structure_string": "Al2 F6\n1.0\n4.724070 -0.070839 -8.270064\n0.023178 3.628855 -0.020161\n0.000187 0.030691 5.928065\nAl F\n2 6\ndirect\n0.558367 0.305707 0.038025 Al\n0.827345 0.305725 0.844473 Al\n0.192865 0.305714 0.441247 F\n0.692871 0.305711 0.941272 F\n0.830699 0.805722 0.854365 F\n0.555007 0.805712 0.028131 F\n0.915171 0.305512 0.663365 F\n0.470543 0.305927 0.219134 F\n",
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"formula_full": "Al2 F6",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
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"spacegroup": 65
},
{
"id": "jvasp-46799",
"created_at": "2022-09-04T14:38:02.429331Z",
"updated_at": "2022-09-04T14:38:02.429351Z",
"structure_string": "Mn5 Si4 O14\n1.0\n-5.650691 0.000951 -0.177932\n2.338566 7.113670 0.135390\n-0.420018 -3.430371 -7.311468\nMn Si O\n5 4 14\ndirect\n0.000000 0.000000 0.000000 Mn\n0.097862 0.424463 0.793397 Mn\n0.656769 0.571895 0.711880 Mn\n0.343230 0.428105 0.288120 Mn\n0.902137 0.575537 0.206603 Mn\n0.517626 0.211542 0.858421 Si\n0.758183 0.236219 0.379285 Si\n0.241816 0.763781 0.620716 Si\n0.482373 0.788458 0.141579 Si\n0.476695 0.979091 0.686872 O\n0.580950 0.640750 0.203332 O\n0.000757 0.810429 0.745031 O\n0.325422 0.585979 0.647729 O\n0.669714 0.822907 0.980734 O\n0.330285 0.177093 0.019266 O\n0.523305 0.020909 0.313128 O\n-0.000758 0.189571 0.254969 O\n0.419050 0.359250 0.796668 O\n0.165902 0.658717 0.400011 O\n0.834097 0.341283 0.599989 O\n0.812080 0.314914 0.940873 O\n0.674578 0.414021 0.352271 O\n0.187919 0.685086 0.059127 O\n",
"nsites": 23,
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"elements": [
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],
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"volume": 292.1877542133825,
"volume_molar": 7.650416453135967,
"formula_full": "Mn5 Si4 O14",
"formula_reduced": "Mn5(Si2O7)2",
"formula_anonymous": "A4B5C14",
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}
]
}