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{
"id": "jvasp-111870",
"created_at": "2022-09-04T14:38:39.293741Z",
"updated_at": "2022-09-04T14:38:39.293766Z",
"structure_string": "Li2 V6 Zn4 O16\n1.0\n5.940839 -0.067864 -0.000010\n-0.071988 8.308967 0.000068\n-0.000009 0.000048 5.880486\nLi V Zn O\n2 6 4 16\ndirect\n0.250003 0.374998 0.997600 Li\n0.750002 0.874998 0.497593 Li\n0.249995 0.874995 0.505751 V\n0.495277 0.119648 0.742017 V\n0.004717 0.630355 0.742049 V\n0.749996 0.374996 0.005752 V\n0.995280 0.619646 0.242001 V\n0.504714 0.130356 0.242041 V\n0.493264 0.753056 0.008854 Zn\n0.993260 0.253052 0.508857 Zn\n0.006736 0.996961 0.008850 Zn\n0.506742 0.496965 0.508853 Zn\n0.483215 0.896063 0.272484 O\n0.983217 0.396060 0.772488 O\n0.511548 0.363167 0.233772 O\n0.011547 0.863165 0.733769 O\n0.284091 0.127038 0.996517 O\n0.784107 0.627033 0.496515 O\n0.516787 0.353938 0.772479 O\n0.265205 0.118331 0.494691 O\n0.488446 0.886837 0.733757 O\n0.988447 0.386835 0.233760 O\n0.734775 0.131669 0.994690 O\n0.234775 0.631667 0.494687 O\n0.215937 0.622957 0.996512 O\n0.765204 0.618331 0.994689 O\n0.016788 0.853934 0.272473 O\n0.715921 0.122962 0.496514 O\n",
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"formula_full": "Li2 V6 Zn4 O16",
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{
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"structure_string": "Rb3 Bi1 F6\n1.0\n5.966427 -0.000000 3.444718\n1.988809 5.625201 3.444718\n-0.000000 -0.000000 6.889436\nRb Bi F\n3 1 6\ndirect\n0.750001 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.768026 0.231974 0.231974 F\n0.231974 0.231974 0.768026 F\n0.231974 0.768026 0.768027 F\n0.231974 0.768026 0.231974 F\n0.768026 0.231974 0.768026 F\n0.768027 0.768026 0.231974 F\n",
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"density_atomic": 0.04324779336035768,
"volume": 231.22567009780252,
"volume_molar": 13.924735326542898,
"formula_full": "Rb3 Bi1 F6",
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"spacegroup": 225
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{
"id": "jvasp-110993",
"created_at": "2022-09-04T14:38:39.280129Z",
"updated_at": "2022-09-04T14:38:39.280154Z",
"structure_string": "Ta1 Nb1 N2\n1.0\n3.014634 0.004803 4.536106\n1.373417 2.683610 4.536106\n0.007839 0.004803 5.446487\nTa Nb N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.499999 0.500002 Nb\n0.254387 0.254386 0.254388 N\n0.745614 0.745612 0.745616 N\n",
"nsites": 4,
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"formula_full": "Ta1 Nb1 N2",
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"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-120482",
"created_at": "2022-09-04T14:38:39.276440Z",
"updated_at": "2022-09-04T14:38:39.276468Z",
"structure_string": "Dy10 Co4 Bi2\n1.0\n6.847637 0.085853 -5.307665\n-1.593998 6.660081 -5.307665\n-0.066861 -0.085853 8.663543\nDy Co Bi\n10 4 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 -0.000001 Dy\n0.785581 0.285581 0.812336 Dy\n0.214419 0.714419 0.187664 Dy\n0.473246 0.973246 0.187664 Dy\n0.285581 0.473246 0.500000 Dy\n0.026754 0.214419 0.500000 Dy\n0.526755 0.026754 0.812335 Dy\n0.714419 0.526754 0.499999 Dy\n0.973246 0.785581 0.499999 Dy\n0.139779 0.639780 0.779558 Co\n0.860221 0.360220 0.220440 Co\n0.639779 0.860220 0.499999 Co\n0.360221 0.139779 0.500000 Co\n0.250000 0.250000 -0.000000 Bi\n0.750000 0.750000 -0.000001 Bi\n",
"nsites": 16,
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"elements": [
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],
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"volume": 390.11384909034746,
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"formula_full": "Dy10 Co4 Bi2",
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"formula_anonymous": "AB2C5",
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"spacegroup": 140
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{
"id": "jvasp-110349",
"created_at": "2022-09-04T14:38:39.273347Z",
"updated_at": "2022-09-04T14:38:39.273380Z",
"structure_string": "Rb2 Hg1 Sb1 F6\n1.0\n5.825235 -0.000000 3.363201\n1.941745 5.492084 3.363201\n0.000000 0.000000 6.726401\nRb Hg Sb F\n2 1 1 6\ndirect\n0.749999 0.749999 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.776049 0.223950 0.223950 F\n0.223950 0.223950 0.776050 F\n0.223949 0.776049 0.776050 F\n0.223949 0.776049 0.223951 F\n0.776049 0.223950 0.776050 F\n0.776049 0.776049 0.223951 F\n",
"nsites": 10,
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"elements": [
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"Sb",
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],
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"density_atomic": 0.046469352826204985,
"volume": 215.19559433934708,
"volume_molar": 12.959381600434074,
"formula_full": "Rb2 Hg1 Sb1 F6",
"formula_reduced": "Rb2HgSbF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
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{
"id": "jvasp-110403",
"created_at": "2022-09-04T14:38:39.267922Z",
"updated_at": "2022-09-04T14:38:39.267952Z",
"structure_string": "Ca2 Zn1 Cd1\n1.0\n4.571063 0.000000 2.639104\n1.523687 4.309639 2.639104\n0.000000 0.000000 5.278209\nCa Zn Cd\n2 1 1\ndirect\n0.750000 0.750000 0.749999 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.499999 Cd\n",
"nsites": 4,
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"Zn",
"Cd"
],
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"formula_full": "Ca2 Zn1 Cd1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-118372",
"created_at": "2022-09-04T14:38:39.260250Z",
"updated_at": "2022-09-04T14:38:39.260278Z",
"structure_string": "Ca1 Al1 S3\n1.0\n4.670935 -0.000000 -0.000000\n-0.000000 4.670935 0.000000\n-0.000000 -0.000000 4.670935\nCa Al S\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n",
"nsites": 5,
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],
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"density": 2.660130177614997,
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"volume": 101.90874921320966,
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"formula_full": "Ca1 Al1 S3",
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},
{
"id": "jvasp-13931",
"created_at": "2022-09-04T14:38:39.260233Z",
"updated_at": "2022-09-04T14:38:39.260257Z",
"structure_string": "Rb2 Ti2 Cl6\n1.0\n3.595229 -6.227120 0.000000\n3.595229 6.227120 0.000000\n-0.000000 -0.000000 5.575984\nRb Ti Cl\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Rb\n0.333333 0.666667 0.749999 Rb\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.832196 0.664392 0.749999 Cl\n0.167805 0.832195 0.250000 Cl\n0.664392 0.832196 0.250000 Cl\n0.335608 0.167805 0.749999 Cl\n0.167805 0.335608 0.250000 Cl\n0.832195 0.167805 0.749999 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
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"volume": 249.6693943081558,
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{
"id": "jvasp-110537",
"created_at": "2022-09-04T14:38:39.257183Z",
"updated_at": "2022-09-04T14:38:39.257207Z",
"structure_string": "Ta3 Co2 Mo1\n1.0\n4.832128 0.007577 3.685027\n2.946635 3.829077 1.231941\n0.000522 -0.001058 4.916968\nTa Co Mo\n3 2 1\ndirect\n0.841442 0.158558 0.841443 Ta\n0.660195 0.660400 0.339602 Ta\n0.339600 0.339804 0.660197 Ta\n0.749739 0.750261 0.749741 Co\n0.249740 0.250260 0.249740 Co\n0.159279 0.840720 0.159281 Mo\n",
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"spacegroup": 42
},
{
"id": "jvasp-33954",
"created_at": "2022-09-04T14:38:39.254132Z",
"updated_at": "2022-09-04T14:38:39.254167Z",
"structure_string": "Te8 Mo6 S4\n1.0\n0.347635 5.918669 -0.000199\n-4.965761 3.261222 0.074938\n-1.765140 3.073510 14.138676\nTe Mo S\n8 6 4\ndirect\n0.898643 0.189290 0.388730 Te\n0.358521 0.032598 0.877057 Te\n0.643308 0.977392 0.111269 Te\n0.434845 0.134047 0.622945 Te\n0.023360 0.689259 0.888732 Te\n0.231830 0.532615 0.377052 Te\n0.308150 0.634067 0.122948 Te\n0.768022 0.477392 0.611269 Te\n0.270076 0.934380 0.249251 Mo\n0.747913 0.083330 0.750000 Mo\n0.918751 0.583342 0.250000 Mo\n0.396582 0.732293 0.750750 Mo\n0.620369 0.232303 0.250749 Mo\n0.046301 0.434357 0.749250 Mo\n0.700989 0.373182 0.853227 S\n0.094064 0.793469 0.646775 S\n0.572595 0.873204 0.353223 S\n0.965671 0.293487 0.146775 S\n",
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"elements": [
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],
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"density": 6.649270460763925,
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{
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"created_at": "2022-09-04T14:38:39.240733Z",
"updated_at": "2022-09-04T14:38:39.240743Z",
"structure_string": "Si2 P4 Ir1\n1.0\n4.691424 0.003907 1.596340\n-1.146115 4.549275 1.596340\n0.007531 0.009671 5.611640\nSi P Ir\n2 4 1\ndirect\n0.587538 0.587539 0.137725 Si\n0.412460 0.412460 0.862276 Si\n0.711744 0.160580 0.343314 P\n0.839419 0.288255 0.656687 P\n0.160579 0.711744 0.343314 P\n0.288254 0.839419 0.656687 P\n0.000000 0.000000 0.000000 Ir\n",
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{
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"created_at": "2022-09-04T14:38:39.236960Z",
"updated_at": "2022-09-04T14:38:39.236986Z",
"structure_string": "Ta4 Zn6 O16\n1.0\n5.793257 -0.239160 2.103138\n-0.154042 5.796145 2.103138\n-0.215493 -0.212351 9.584484\nTa Zn O\n4 6 16\ndirect\n0.223970 0.939351 0.872340 Ta\n0.776032 0.060650 0.127659 Ta\n0.939351 0.223969 0.372340 Ta\n0.060650 0.776032 0.627659 Ta\n0.365902 0.318719 0.494430 Zn\n0.681282 0.634099 0.005570 Zn\n0.634099 0.681282 0.505569 Zn\n0.318719 0.365902 0.994430 Zn\n0.762331 0.237670 0.750000 Zn\n0.237671 0.762331 0.250000 Zn\n0.985359 0.715807 0.855537 O\n0.284194 0.014642 0.644463 O\n0.141427 0.938590 0.395858 O\n0.820279 0.573964 0.645463 O\n0.938591 0.141427 0.895858 O\n0.715807 0.985359 0.355537 O\n0.014642 0.284194 0.144463 O\n0.420484 0.691635 0.908044 O\n0.308367 0.579518 0.591955 O\n0.579518 0.308366 0.091955 O\n0.691635 0.420484 0.408045 O\n0.573965 0.820279 0.145463 O\n0.179722 0.426037 0.354537 O\n0.426037 0.179722 0.854536 O\n0.858574 0.061411 0.604141 O\n0.061411 0.858574 0.104142 O\n",
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],
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"volume": 326.871403082694,
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"formula_full": "Ta4 Zn6 O16",
"formula_reduced": "Ta2Zn3O8",
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"spacegroup": 15
}
]
}