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{
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"results": [
{
"id": "jvasp-120418",
"created_at": "2022-09-04T14:38:50.508978Z",
"updated_at": "2022-09-04T14:38:50.509009Z",
"structure_string": "Na3 La5 Cl18\n1.0\n7.574853 0.000000 0.000000\n-3.787427 6.560015 0.000000\n-0.000000 -0.000000 12.981480\nNa La Cl\n3 5 18\ndirect\n0.000000 0.000000 0.500000 Na\n0.666666 0.333333 0.343445 Na\n0.666666 0.333333 0.656555 Na\n0.000000 0.000000 0.832797 La\n0.000000 0.000000 0.167203 La\n0.333333 0.666666 0.336568 La\n0.333333 0.666666 -0.000000 La\n0.333333 0.666666 0.663432 La\n0.369682 0.419864 0.834029 Cl\n0.572725 0.957597 0.500000 Cl\n0.580135 0.949817 0.165971 Cl\n0.580135 0.949817 0.834029 Cl\n0.274977 0.023579 0.670141 Cl\n0.274977 0.023579 0.329859 Cl\n0.278227 0.029773 -0.000000 Cl\n0.042402 0.615128 0.500000 Cl\n0.748601 0.725022 0.329859 Cl\n0.050182 0.630317 0.834029 Cl\n0.748601 0.725022 0.670141 Cl\n0.369682 0.419864 0.165971 Cl\n0.751545 0.721773 -0.000000 Cl\n0.976421 0.251398 0.670141 Cl\n0.976421 0.251398 0.329859 Cl\n0.970226 0.248454 -0.000000 Cl\n0.050182 0.630317 0.165971 Cl\n0.384871 0.427274 0.500000 Cl\n",
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{
"id": "jvasp-120421",
"created_at": "2022-09-04T14:38:50.530124Z",
"updated_at": "2022-09-04T14:38:50.530147Z",
"structure_string": "Li7 Co5 O12\n1.0\n6.295973 -0.024855 0.808755\n0.598064 6.267553 0.808755\n-0.008120 -0.007353 4.902482\nLi Co O\n7 5 12\ndirect\n0.081034 0.409719 0.255322 Li\n0.757405 0.757405 0.257112 Li\n0.409719 0.081034 0.255322 Li\n0.590280 0.918965 0.744676 Li\n0.242594 0.242595 0.742886 Li\n0.918965 0.590280 0.744676 Li\n-0.000000 0.000000 0.500000 Li\n0.330037 0.669962 0.499999 Co\n0.499999 0.499999 -0.000001 Co\n0.669962 0.330037 0.499999 Co\n0.835936 0.164063 -0.000001 Co\n0.164063 0.835936 -0.000001 Co\n0.608340 0.608340 0.631619 O\n0.708746 0.064659 0.359573 O\n0.391659 0.391659 0.368379 O\n0.064659 0.708746 0.359573 O\n0.225119 0.558260 0.868077 O\n0.885399 0.885399 0.893556 O\n0.558260 0.225120 0.868077 O\n0.441739 0.774879 0.131921 O\n0.114600 0.114600 0.106442 O\n0.774879 0.441739 0.131921 O\n0.935340 0.291253 0.640425 O\n0.291253 0.935340 0.640425 O\n",
"nsites": 24,
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],
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"volume": 193.60171025821592,
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"formula_full": "Li7 Co5 O12",
"formula_reduced": "Li7Co5O12",
"formula_anonymous": "A5B7C12",
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"spacegroup": 12
},
{
"id": "jvasp-120422",
"created_at": "2022-09-04T14:38:52.807372Z",
"updated_at": "2022-09-04T14:38:52.807402Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.957778 -0.008550 0.576966\n4.154977 2.704774 0.576966\n-0.012305 -0.003641 17.490970\nLi Mn Co O\n8 2 4 14\ndirect\n0.294476 0.294475 0.931293 Li\n0.856587 0.856584 0.776304 Li\n0.408868 0.408867 0.625283 Li\n-0.002956 -0.002956 0.501135 Li\n0.567312 0.567310 0.360931 Li\n0.142039 0.142038 0.220227 Li\n0.720151 0.720149 0.078668 Li\n0.710123 0.710121 0.562205 Li\n0.007409 0.007409 0.006073 Mn\n0.580143 0.580141 0.860400 Mn\n0.856428 0.856425 0.285134 Co\n0.431355 0.431354 0.145578 Co\n0.132729 0.132728 0.697572 Co\n0.282802 0.282800 0.427639 Co\n0.063141 0.063140 0.108562 O\n0.374452 0.374451 0.040922 O\n0.948737 0.948734 0.903614 O\n0.514286 0.514284 0.765326 O\n0.058536 0.058536 0.608816 O\n0.656171 0.656168 0.454969 O\n0.229593 0.229592 0.320158 O\n0.804147 0.804144 0.180642 O\n0.208656 0.208655 0.834073 O\n0.770808 0.770805 0.680605 O\n0.350069 0.350068 0.520635 O\n0.910659 0.910656 0.385868 O\n0.485125 0.485123 0.247137 O\n0.638189 0.638187 0.970239 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "jvasp-120423",
"created_at": "2022-09-04T14:38:37.140411Z",
"updated_at": "2022-09-04T14:38:37.140437Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.838930 -0.040840 -0.804163\n-0.954443 4.793687 -0.918620\n-0.006648 0.092564 9.854093\nLi Mn Co O\n8 2 4 14\ndirect\n0.291450 0.570429 0.081841 Li\n0.413310 0.858908 0.354638 Li\n0.867261 0.716353 0.221465 Li\n0.009785 0.004740 0.493684 Li\n0.570451 0.137643 0.639262 Li\n0.142014 0.287772 0.781439 Li\n0.711540 0.426351 0.928622 Li\n0.143391 0.288493 0.287952 Li\n0.002212 0.003858 0.004922 Mn\n0.711391 0.424797 0.424006 Mn\n0.572356 0.143757 0.144603 Co\n0.856502 0.713057 0.713204 Co\n0.285112 0.570793 0.570082 Co\n0.428047 0.856724 0.856797 Co\n0.352566 0.189770 0.968190 O\n0.072132 0.666873 0.886951 O\n0.215439 0.935769 0.166112 O\n0.647004 0.810816 0.031060 O\n0.766383 0.090454 0.319961 O\n0.374247 0.241240 0.469677 O\n0.932707 0.381146 0.602700 O\n0.503238 0.529891 0.746163 O\n0.519549 0.483299 0.253705 O\n0.638155 0.759576 0.540209 O\n0.062477 0.634086 0.403922 O\n0.210587 0.899916 0.684827 O\n0.784093 0.044829 0.824127 O\n0.916604 0.328658 0.099879 O\n",
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"density_atomic": 0.12245727596170326,
"volume": 228.65117470648778,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
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"spacegroup": 1
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{
"id": "jvasp-120424",
"created_at": "2022-09-04T14:38:37.241729Z",
"updated_at": "2022-09-04T14:38:37.241747Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n6.383282 -0.020276 0.696028\n0.702383 6.344553 0.696028\n0.072304 0.064534 4.901213\nLi Mn Co O\n7 4 1 12\ndirect\n0.092001 0.429853 0.757298 Li\n0.570146 0.907998 0.242703 Li\n0.927082 0.586871 0.247024 Li\n0.413128 0.072917 0.752977 Li\n0.746114 0.749731 0.755700 Li\n0.250267 0.253885 0.244301 Li\n0.332274 0.667725 0.000001 Li\n0.006178 0.993821 0.000001 Mn\n0.496113 0.503885 0.500000 Mn\n0.830059 0.169940 0.500000 Mn\n0.666155 0.333844 0.000001 Mn\n0.168200 0.831798 0.500000 Co\n0.947827 0.280834 0.121824 O\n0.449686 0.778040 0.608659 O\n0.777505 0.450505 0.633722 O\n0.270135 0.957958 0.134058 O\n0.626218 0.601522 0.139054 O\n0.109535 0.109767 0.631049 O\n0.221959 0.550313 0.391342 O\n0.719164 0.052172 0.878177 O\n0.042041 0.729864 0.865943 O\n0.549493 0.222493 0.366279 O\n0.890231 0.890463 0.368952 O\n0.398477 0.373780 0.860947 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.12121892398450608,
"volume": 197.98888829493012,
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"formula_full": "Li7 Mn4 Co1 O12",
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"formula_anonymous": "AB4C7D12",
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{
"id": "jvasp-120425",
"created_at": "2022-09-04T14:38:37.278035Z",
"updated_at": "2022-09-04T14:38:37.278055Z",
"structure_string": "Li2 Mn2 Cr2 O8\n1.0\n4.963384 -0.081594 -2.779526\n-1.675530 4.643472 -2.828139\n-0.001638 0.081594 5.688668\nLi Mn Cr O\n2 2 2 8\ndirect\n0.874300 0.124301 0.749999 Li\n0.125699 0.875698 0.250000 Li\n0.499999 0.500000 0.499999 Mn\n0.500000 0.000000 -0.000000 Mn\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.499999 0.500000 Cr\n0.715826 0.742629 0.973197 O\n0.269431 0.742629 0.526801 O\n0.256359 0.281461 0.525103 O\n0.256358 0.731255 0.974896 O\n0.743640 0.718539 0.474896 O\n0.743640 0.268745 0.025103 O\n0.730567 0.257370 0.473197 O\n0.284173 0.257370 0.026802 O\n",
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"density_atomic": 0.10619355378864952,
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"formula_full": "Li2 Mn2 Cr2 O8",
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"formula_anonymous": "ABCD4",
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{
"id": "jvasp-120426",
"created_at": "2022-09-04T14:38:37.323140Z",
"updated_at": "2022-09-04T14:38:37.323166Z",
"structure_string": "Ba2 La4 Cl16\n1.0\n9.696286 0.161124 -1.583731\n-6.986352 6.723800 -1.583210\n-0.063279 -0.159995 9.824969\nBa La Cl\n2 4 16\ndirect\n0.750002 0.249991 0.500044 Ba\n-0.000147 -0.000042 -0.000196 Ba\n0.296384 0.653673 0.081761 La\n0.346308 0.428074 0.642693 La\n0.785371 0.703619 0.357281 La\n0.571954 0.214669 0.918272 La\n0.544528 -0.003136 0.691200 Cl\n0.251895 0.171204 0.809607 Cl\n0.557723 0.748098 0.919337 Cl\n0.694268 0.762596 0.609511 Cl\n0.828875 0.638525 0.080683 Cl\n0.237456 0.846994 0.931746 Cl\n0.153039 0.084758 0.390518 Cl\n0.915252 0.305674 0.068252 Cl\n0.067469 0.353987 0.774237 Cl\n0.003083 0.694305 0.547728 Cl\n0.579930 0.293291 0.225792 Cl\n0.305729 0.853381 0.308854 Cl\n0.146566 0.455429 0.452319 Cl\n0.361552 0.442154 0.190346 Cl\n0.706734 0.932518 0.286518 Cl\n0.646023 0.420279 0.713499 Cl\n",
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{
"id": "jvasp-120427",
"created_at": "2022-09-04T14:38:51.923143Z",
"updated_at": "2022-09-04T14:38:51.923170Z",
"structure_string": "Tm2 B8 Ir8\n1.0\n5.401342 0.000000 0.000000\n0.000000 5.401342 0.000000\n0.000000 0.000000 7.465205\nTm B Ir\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.500000 0.828268 0.848009 B\n0.328268 0.000000 0.348009 B\n0.671732 0.000000 0.348009 B\n0.500000 0.171732 0.848009 B\n-0.000000 0.328268 0.651992 B\n0.171732 0.500000 0.151992 B\n0.828268 0.500000 0.151992 B\n-0.000000 0.671732 0.651992 B\n0.500000 0.749150 0.145633 Ir\n0.250850 0.500000 0.854367 Ir\n0.749150 0.500000 0.854367 Ir\n-0.000000 0.750850 0.354367 Ir\n-0.000000 0.249150 0.354367 Ir\n0.249150 0.000000 0.645634 Ir\n0.750850 0.000000 0.645634 Ir\n0.500000 0.250850 0.145633 Ir\n",
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{
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"updated_at": "2022-09-04T14:38:52.048491Z",
"structure_string": "Pr6 C2 Br10\n1.0\n7.535108 -0.022437 -1.008719\n-2.941333 8.114280 -2.868236\n-0.005585 0.015391 9.160583\nPr C Br\n6 2 10\ndirect\n0.888373 0.959048 0.237200 Pr\n0.111626 0.040952 0.762799 Pr\n0.023282 0.712383 0.915081 Pr\n0.976718 0.287617 0.084918 Pr\n0.599224 0.841222 0.796164 Pr\n0.400776 0.158777 0.203835 Pr\n0.906827 0.965659 0.954339 C\n0.093172 0.034341 0.045660 C\n0.097011 0.374335 0.817187 Br\n0.902989 0.625664 0.182812 Br\n0.165607 0.719196 0.628514 Br\n0.834393 0.280803 0.371485 Br\n0.734176 0.914453 0.530087 Br\n0.452904 0.814220 0.089331 Br\n0.265824 0.085547 0.469912 Br\n0.635932 0.517554 0.714749 Br\n0.547096 0.185779 0.910668 Br\n0.364068 0.482445 0.285250 Br\n",
"nsites": 18,
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"created_at": "2022-09-04T14:38:52.926557Z",
"updated_at": "2022-09-04T14:38:52.926583Z",
"structure_string": "Ho4 W4 C8\n1.0\n3.357500 0.000000 0.000000\n0.000000 5.718716 0.000000\n-0.000000 0.000000 10.803070\nHo W C\n4 4 8\ndirect\n0.250000 0.587006 0.363167 Ho\n0.250000 0.087006 0.136833 Ho\n0.750000 0.412995 0.636833 Ho\n0.750000 0.912995 0.863167 Ho\n0.250000 0.901667 0.610905 W\n0.250000 0.401667 0.889095 W\n0.750000 0.098333 0.389095 W\n0.750000 0.598334 0.110905 W\n0.250000 0.659339 0.747050 C\n0.250000 0.159339 0.752950 C\n0.750000 0.340662 0.252950 C\n0.750000 0.840662 0.247050 C\n0.250000 0.225756 0.485147 C\n0.250000 0.725756 0.014853 C\n0.750000 0.774245 0.514853 C\n0.750000 0.274244 0.985147 C\n",
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{
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"created_at": "2022-09-04T14:38:37.416850Z",
"updated_at": "2022-09-04T14:38:37.416870Z",
"structure_string": "Y6 Ni1 I10\n1.0\n7.524430 -0.023530 -0.933395\n-2.834599 8.633038 -2.854712\n-0.009466 -0.026503 9.534660\nY Ni I\n6 1 10\ndirect\n0.888311 0.962301 0.240913 Y\n0.111688 0.037700 0.759087 Y\n0.027310 0.714717 0.913995 Y\n0.972689 0.285284 0.086005 Y\n0.651673 0.874977 0.835531 Y\n0.348326 0.125023 0.164469 Y\n0.000000 0.000000 0.000000 Ni\n0.548818 0.190167 0.905006 I\n0.451181 0.809833 0.094994 I\n0.912250 0.626784 0.186552 I\n0.087750 0.373217 0.813447 I\n0.365078 0.462466 0.277357 I\n0.729425 0.909536 0.531678 I\n0.213566 0.732432 0.642433 I\n0.634921 0.537534 0.722643 I\n0.270575 0.090464 0.468322 I\n0.786434 0.267569 0.357567 I\n",
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{
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"created_at": "2022-09-04T14:38:52.052426Z",
"updated_at": "2022-09-04T14:38:52.052444Z",
"structure_string": "Y6 Mn2 Au10\n1.0\n7.136131 -0.008472 3.145037\n2.047575 6.836072 3.145037\n-0.011396 -0.008472 7.798429\nY Mn Au\n6 2 10\ndirect\n0.891704 0.191351 0.620761 Y\n0.620760 0.891704 0.191352 Y\n0.191350 0.620761 0.891705 Y\n0.108295 0.808649 0.379240 Y\n0.379239 0.108296 0.808650 Y\n0.808649 0.379240 0.108296 Y\n0.654119 0.654120 0.654121 Mn\n0.345880 0.345880 0.345881 Mn\n0.060985 0.446436 0.682862 Au\n0.553563 0.317139 0.939015 Au\n0.317138 0.939014 0.553565 Au\n0.939013 0.553565 0.317140 Au\n0.000000 0.000000 0.000000 Au\n0.801750 0.801751 0.801752 Au\n0.499999 0.500000 0.500001 Au\n0.682861 0.060986 0.446436 Au\n0.198248 0.198249 0.198249 Au\n0.446435 0.682861 0.060987 Au\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Y",
"Mn",
"Au"
],
"chemical_system": "Au-Mn-Y",
"density": 11.389882390348406,
"density_atomic": 0.0472505730830687,
"volume": 380.94776053520377,
"volume_molar": 12.745116867498723,
"formula_full": "Y6 Mn2 Au10",
"formula_reduced": "Y3MnAu5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.9001723823754797,
"spacegroup": 148
}
]
}