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{
"id": "jvasp-10948",
"created_at": "2022-09-04T14:37:14.090678Z",
"updated_at": "2022-09-04T14:37:14.090700Z",
"structure_string": "Y2 Cr3 O9\n1.0\n3.719888 0.000000 0.000000\n0.000000 3.719888 -0.000000\n0.000000 0.000000 11.290796\nY Cr O\n2 3 9\ndirect\n0.000000 0.000000 0.187046 Y\n0.000000 0.000000 0.812954 Y\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.652082 Cr\n0.500000 0.500000 0.347919 Cr\n0.500000 0.500000 0.167869 O\n0.500000 0.500000 0.832132 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.677837 O\n0.000000 0.500000 0.322163 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.677837 O\n0.500000 0.000000 0.322163 O\n",
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{
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"structure_string": "Rb6 V4 Br18\n1.0\n7.357935 -0.000000 -0.000000\n-3.678968 6.372159 0.000000\n0.000000 0.000000 18.323450\nRb V Br\n6 4 18\ndirect\n0.666667 0.333333 0.572531 Rb\n0.333333 0.666667 0.072531 Rb\n0.333333 0.666667 0.427469 Rb\n0.666667 0.333333 0.927469 Rb\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.666667 0.333333 0.161329 V\n0.333333 0.666667 0.838671 V\n0.333333 0.666667 0.661329 V\n0.666667 0.333333 0.338671 V\n0.169837 0.339675 0.587908 Br\n0.990814 0.495407 0.250000 Br\n0.339675 0.169837 0.087908 Br\n0.169837 0.830163 0.912092 Br\n0.495407 0.504594 0.750000 Br\n0.504594 0.495407 0.250000 Br\n0.495407 0.990813 0.750000 Br\n0.830163 0.660325 0.087908 Br\n0.830163 0.169837 0.412092 Br\n0.009187 0.504594 0.750000 Br\n0.169837 0.339675 0.912092 Br\n0.339675 0.169837 0.412092 Br\n0.504594 0.009187 0.250000 Br\n0.660325 0.830163 0.587908 Br\n0.169837 0.830163 0.587908 Br\n0.830163 0.660325 0.412092 Br\n0.660325 0.830163 0.912092 Br\n0.830163 0.169837 0.087908 Br\n",
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{
"id": "jvasp-37358",
"created_at": "2022-09-04T14:38:02.141147Z",
"updated_at": "2022-09-04T14:38:02.141164Z",
"structure_string": "Tl4 I6 O18\n1.0\n7.114901 0.035064 0.001072\n-2.213423 -6.788189 0.021248\n-3.090743 0.388135 -10.122283\nTl I O\n4 6 18\ndirect\n0.000000 0.500000 -0.000000 Tl\n0.159376 0.464869 0.400418 Tl\n0.840625 0.535132 0.599582 Tl\n0.500000 0.000000 0.000000 Tl\n0.960850 0.024433 0.809408 I\n0.554091 0.468766 0.192518 I\n0.039151 0.975568 0.190592 I\n0.591433 0.950004 0.370948 I\n0.408568 0.049997 0.629051 I\n0.445910 0.531235 0.807482 I\n0.717488 0.650019 0.810528 O\n0.152871 0.951383 0.952575 O\n0.847130 0.048618 0.047424 O\n0.431677 0.667424 0.949650 O\n0.568324 0.332577 0.050350 O\n0.321507 0.665220 0.674468 O\n0.678494 0.334781 0.325531 O\n0.282513 0.349982 0.189472 O\n0.412585 0.302670 0.585471 O\n0.954685 0.047363 0.322914 O\n0.081568 0.292975 0.814875 O\n0.918433 0.707027 0.185125 O\n0.458827 0.874303 0.191069 O\n0.587416 0.697332 0.414529 O\n0.663873 0.061343 0.606614 O\n0.336128 0.938659 0.393385 O\n0.045316 0.952639 0.677086 O\n0.541174 0.125698 0.808930 O\n",
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{
"id": "jvasp-30314",
"created_at": "2022-09-04T14:38:03.817290Z",
"updated_at": "2022-09-04T14:38:03.817309Z",
"structure_string": "Si6 Sb4 O18\n1.0\n6.920375 0.000001 -0.000008\n-3.460186 5.993225 -0.000008\n-0.000008 -0.000019 9.323547\nSi Sb O\n6 4 18\ndirect\n0.206877 0.926026 0.249999 Si\n0.073977 0.280847 0.250000 Si\n0.280849 0.206873 0.750000 Si\n0.719157 0.793126 0.250000 Si\n0.926029 0.719152 0.750000 Si\n0.793130 0.073973 0.750001 Si\n0.666671 0.333334 0.018465 Sb\n0.666669 0.333332 0.481536 Sb\n0.333336 0.666665 0.981536 Sb\n0.333337 0.666668 0.518465 Sb\n0.421571 0.325764 0.604827 O\n0.674238 0.095802 0.604828 O\n0.904200 0.578431 0.895172 O\n0.904201 0.578432 0.604826 O\n0.935572 0.752523 0.249999 O\n0.752526 0.816954 0.750000 O\n0.421569 0.325765 0.895174 O\n0.578437 0.674236 0.395174 O\n0.095806 0.421568 0.104827 O\n0.247481 0.183045 0.250000 O\n0.064435 0.247476 0.750001 O\n0.095806 0.421568 0.395174 O\n0.674239 0.095803 0.895174 O\n0.325768 0.904197 0.395172 O\n0.325768 0.904196 0.104826 O\n0.183047 0.935566 0.750000 O\n0.578436 0.674234 0.104827 O\n0.816960 0.064433 0.250000 O\n",
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{
"id": "jvasp-117174",
"created_at": "2022-09-04T14:38:48.665187Z",
"updated_at": "2022-09-04T14:38:48.665212Z",
"structure_string": "Y4 Ga18 Ir6\n1.0\n7.572701 0.004755 0.000000\n-3.774928 6.564735 0.000000\n-0.000000 0.000000 9.517489\nY Ga Ir\n4 18 6\ndirect\n0.997272 0.669326 0.250000 Y\n0.002728 0.330674 0.750000 Y\n0.669326 0.997272 0.250000 Y\n0.330674 0.002728 0.750000 Y\n0.453618 0.661104 0.750000 Ga\n0.546382 0.338896 0.250000 Ga\n0.661104 0.453618 0.750000 Ga\n0.338896 0.546382 0.250000 Ga\n0.332039 0.332039 0.932361 Ga\n0.667961 0.667961 0.067639 Ga\n0.667961 0.667961 0.432361 Ga\n0.332039 0.332039 0.567639 Ga\n0.334569 0.999059 0.080820 Ga\n0.665431 0.000941 0.580820 Ga\n0.999059 0.334570 0.419180 Ga\n0.334569 0.999059 0.419180 Ga\n0.000940 0.665430 0.580820 Ga\n0.000940 0.665430 0.919180 Ga\n0.999059 0.334570 0.080820 Ga\n0.870960 0.870960 0.750000 Ga\n0.129040 0.129040 0.250000 Ga\n0.665431 0.000941 0.919180 Ga\n0.000000 0.000000 0.000000 Ir\n0.671073 0.328927 -0.000000 Ir\n0.328926 0.671073 -0.000000 Ir\n0.328926 0.671073 0.500000 Ir\n0.671073 0.328927 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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{
"id": "jvasp-116612",
"created_at": "2022-09-04T14:38:43.507727Z",
"updated_at": "2022-09-04T14:38:43.507747Z",
"structure_string": "Lu4 Al18 Ir6\n1.0\n7.503671 0.001573 0.000000\n-3.706027 6.524603 0.000000\n0.000000 -0.000000 9.420392\nLu Al Ir\n4 18 6\ndirect\n0.995775 0.672120 0.250000 Lu\n0.004224 0.327879 0.750000 Lu\n0.672120 0.995775 0.250000 Lu\n0.327879 0.004224 0.750000 Lu\n0.450389 0.660658 0.750000 Al\n0.549610 0.339341 0.250000 Al\n0.660658 0.450389 0.750000 Al\n0.339341 0.549610 0.250000 Al\n0.332814 0.332814 0.942969 Al\n0.667185 0.667185 0.057031 Al\n0.667185 0.667185 0.442969 Al\n0.332814 0.332814 0.557030 Al\n0.335369 0.000474 0.075787 Al\n0.664630 0.999525 0.575787 Al\n0.000474 0.335369 0.424213 Al\n0.335369 0.000474 0.424213 Al\n0.999525 0.664630 0.575787 Al\n0.999525 0.664630 0.924213 Al\n0.000474 0.335369 0.075787 Al\n0.871364 0.871364 0.750000 Al\n0.128635 0.128635 0.250000 Al\n0.664630 0.999525 0.924213 Al\n0.000000 0.000000 0.000000 Ir\n0.672275 0.327724 -0.000000 Ir\n0.327724 0.672275 -0.000000 Ir\n0.327724 0.672275 0.500000 Ir\n0.672275 0.327724 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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{
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"updated_at": "2022-09-04T14:38:44.003741Z",
"structure_string": "Yb4 Ga18 Co6\n1.0\n7.276332 -0.004038 0.000000\n-3.593404 6.327121 0.000000\n-0.000000 -0.000000 9.530784\nYb Ga Co\n4 18 6\ndirect\n0.331037 0.001100 0.250000 Yb\n0.998900 0.668962 0.750000 Yb\n0.668963 0.998900 0.750000 Yb\n0.001100 0.331037 0.250000 Yb\n0.665187 0.445708 0.250000 Ga\n0.554292 0.334813 0.750000 Ga\n0.334813 0.554291 0.750000 Ga\n0.445709 0.665187 0.250000 Ga\n0.881745 0.881744 0.250000 Ga\n0.118255 0.118255 0.750000 Ga\n0.334923 0.334923 0.438960 Ga\n0.665077 0.665077 0.561040 Ga\n0.334923 0.334923 0.061040 Ga\n0.002157 0.334130 0.568624 Ga\n0.665870 0.997842 0.431376 Ga\n0.002157 0.334130 0.931375 Ga\n0.665870 0.997842 0.068624 Ga\n0.997843 0.665869 0.431376 Ga\n0.334130 0.002157 0.568624 Ga\n0.997843 0.665869 0.068624 Ga\n0.334130 0.002157 0.931375 Ga\n0.665077 0.665077 0.938959 Ga\n0.671713 0.328287 -0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.328287 0.671713 -0.000000 Co\n0.328287 0.671713 0.500000 Co\n0.671713 0.328287 0.500000 Co\n",
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{
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"structure_string": "Ca6 Ge4 Au18\n1.0\n4.532002 -0.000000 0.000000\n0.000000 9.434677 0.000000\n-0.000000 -0.000000 13.680327\nCa Ge Au\n6 4 18\ndirect\n-0.000000 0.991021 0.184392 Ca\n-0.000000 0.008980 0.815608 Ca\n0.500000 0.508980 0.684392 Ca\n0.500000 0.491021 0.315608 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.500000 0.838298 0.314986 Ge\n0.500000 0.161703 0.685014 Ge\n-0.000000 0.338297 0.185014 Ge\n-0.000000 0.661703 0.814986 Ge\n-0.000000 0.733791 0.363912 Au\n0.500000 0.099761 0.339222 Au\n0.500000 0.900240 0.660778 Au\n-0.000000 0.400240 0.839222 Au\n-0.000000 0.599761 0.160778 Au\n0.500000 0.766210 0.863912 Au\n0.500000 0.233791 0.136088 Au\n-0.000000 0.266210 0.636088 Au\n0.500000 0.711430 0.497461 Au\n0.500000 0.224910 0.867631 Au\n-0.000000 0.724910 0.632369 Au\n-0.000000 0.275090 0.367631 Au\n0.500000 0.000000 -0.000000 Au\n0.500000 0.288570 0.502539 Au\n-0.000000 0.788570 0.997461 Au\n-0.000000 0.211430 0.002539 Au\n0.500000 0.775090 0.132369 Au\n-0.000000 0.500000 0.500000 Au\n",
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{
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"updated_at": "2022-09-04T14:38:48.471888Z",
"structure_string": "Y4 Al18 Pd6\n1.0\n7.642219 0.006503 0.000000\n-3.779164 6.642400 0.000000\n0.000000 0.000000 9.501399\nY Al Pd\n4 18 6\ndirect\n0.994135 0.669466 0.250000 Y\n0.005865 0.330533 0.750000 Y\n0.669467 0.994135 0.250000 Y\n0.330533 0.005865 0.750000 Y\n0.454261 0.662968 0.750000 Al\n0.545739 0.337031 0.250000 Al\n0.662968 0.454261 0.750000 Al\n0.337032 0.545739 0.250000 Al\n0.333524 0.333524 0.939704 Al\n0.666477 0.666476 0.060296 Al\n0.666477 0.666476 0.439704 Al\n0.333524 0.333524 0.560296 Al\n0.334676 0.000771 0.074904 Al\n0.665325 0.999229 0.574904 Al\n0.000771 0.334676 0.425096 Al\n0.334676 0.000771 0.425096 Al\n0.999229 0.665324 0.574904 Al\n0.999229 0.665324 0.925096 Al\n0.000771 0.334676 0.074904 Al\n0.870481 0.870480 0.750000 Al\n0.129520 0.129520 0.250000 Al\n0.665325 0.999229 0.925096 Al\n0.000000 0.000000 0.000000 Pd\n0.671424 0.328576 -0.000000 Pd\n0.328576 0.671424 -0.000000 Pd\n0.328576 0.671424 0.500000 Pd\n0.671424 0.328576 0.500000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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{
"id": "jvasp-12882",
"created_at": "2022-09-04T14:37:03.912120Z",
"updated_at": "2022-09-04T14:37:03.912141Z",
"structure_string": "Rb3 Sb2 Br9\n1.0\n3.883092 -6.725713 -0.000000\n3.883092 6.725713 0.000000\n0.000000 0.000000 9.650579\nRb Sb Br\n3 2 9\ndirect\n0.000000 0.000000 0.000000 Rb\n0.666667 0.333333 0.332950 Rb\n0.333333 0.666667 0.667050 Rb\n0.666667 0.333333 0.806440 Sb\n0.333333 0.666667 0.193560 Sb\n0.835506 0.671013 0.657908 Br\n0.835506 0.164493 0.657908 Br\n0.328986 0.164493 0.657908 Br\n0.671013 0.835506 0.342092 Br\n0.164493 0.835506 0.342092 Br\n0.500000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n0.164493 0.328986 0.342092 Br\n",
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{
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"created_at": "2022-09-04T14:36:07.082592Z",
"updated_at": "2022-09-04T14:36:07.082619Z",
"structure_string": "Sm4 Se6 O18\n1.0\n6.779462 -0.063310 -1.749393\n-3.859098 6.823978 -0.840974\n0.008520 0.102069 9.050921\nSm Se O\n4 6 18\ndirect\n0.022075 0.650605 0.319445 Sm\n0.977924 0.349395 0.680556 Sm\n0.464082 0.683226 0.129506 Sm\n0.535918 0.316775 0.870494 Sm\n0.647868 0.772184 0.516658 Se\n0.964919 0.775617 0.957211 Se\n0.624428 0.168311 0.256635 Se\n0.035081 0.224384 0.042790 Se\n0.375572 0.831690 0.743365 Se\n0.352132 0.227816 0.483343 Se\n0.239607 0.337607 0.948507 O\n0.137835 0.432722 0.186571 O\n0.872041 0.330592 0.409034 O\n0.652374 0.338946 0.144296 O\n0.181928 0.784080 0.103393 O\n0.285296 0.322750 0.635654 O\n0.852178 0.006590 0.599338 O\n0.862164 0.567278 0.813429 O\n0.434447 0.794734 0.384618 O\n0.760393 0.662394 0.051494 O\n0.347626 0.661055 0.855704 O\n0.818071 0.215921 0.896607 O\n0.147822 0.993411 0.400663 O\n0.565553 0.205266 0.615382 O\n0.700144 0.020750 0.162322 O\n0.299856 0.979250 0.837678 O\n0.127958 0.669408 0.590967 O\n0.714704 0.677251 0.364347 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sm",
"Se",
"O"
],
"chemical_system": "O-Se-Sm",
"density": 5.416887289312931,
"density_atomic": 0.06700428795650483,
"volume": 417.883703475454,
"volume_molar": 8.987694584426018,
"formula_full": "Sm4 Se6 O18",
"formula_reduced": "Sm2(SeO3)3",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 2.4111949535714285,
"spacegroup": 2
},
{
"id": "jvasp-121970",
"created_at": "2022-09-04T14:38:26.067625Z",
"updated_at": "2022-09-04T14:38:26.067646Z",
"structure_string": "Ho3 Ga9 Pt2\n1.0\n7.881760 0.003193 -2.276157\n-1.059207 3.968161 -7.101747\n0.260426 -0.003193 8.199708\nHo Ga Pt\n3 9 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.324912 0.324911 -0.000001 Ho\n0.675088 0.675087 -0.000001 Ho\n0.500000 -0.000000 0.500000 Ga\n0.707945 0.331242 0.376703 Ga\n0.292055 0.668758 0.623297 Ga\n0.954539 0.331242 0.623296 Ga\n0.045461 0.668758 0.376703 Ga\n0.410146 0.130870 0.279276 Ga\n0.589854 0.869130 0.720723 Ga\n0.851593 0.130870 0.720724 Ga\n0.148407 0.869130 0.279276 Ga\n0.727281 0.499999 0.227280 Pt\n0.272719 0.500000 0.772719 Pt\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ho",
"Ga",
"Pt"
],
"chemical_system": "Ga-Ho-Pt",
"density": 9.710350826077665,
"density_atomic": 0.05412878140633497,
"volume": 258.642438205001,
"volume_molar": 11.125579781286556,
"formula_full": "Ho3 Ga9 Pt2",
"formula_reduced": "Ho3Ga9Pt2",
"formula_anonymous": "A2B3C9",
"energy_above_hull": 0.4363493160714283,
"spacegroup": 71
}
]
}