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"results": [
{
"id": "jvasp-22424",
"created_at": "2022-09-04T14:38:31.739066Z",
"updated_at": "2022-09-04T14:38:31.739092Z",
"structure_string": "Y8 C14\n1.0\n0.000000 3.708710 -0.002145\n13.737573 0.000000 0.000000\n0.000000 -1.640329 -6.249488\nY C\n8 14\ndirect\n0.366244 0.944564 0.738764 Y\n0.633756 0.444564 0.761237 Y\n0.633756 0.055435 0.261237 Y\n0.366244 0.555435 0.238764 Y\n0.056536 0.662785 0.661427 Y\n0.943464 0.162785 0.838574 Y\n0.943464 0.337215 0.338574 Y\n0.056536 0.837215 0.161427 Y\n0.266639 0.104647 0.549313 C\n0.733361 0.604647 0.950688 C\n0.733361 0.895353 0.450688 C\n0.266639 0.395353 0.049313 C\n0.622791 0.696555 0.954180 C\n0.377209 0.196555 0.545821 C\n0.469493 0.783940 0.923714 C\n0.530507 0.216059 0.076287 C\n0.530507 0.283940 0.576287 C\n0.377209 0.303445 0.045821 C\n0.000000 0.000000 0.000000 C\n-0.000000 0.500000 0.500000 C\n0.469493 0.716059 0.423714 C\n0.622792 0.803445 0.454180 C\n",
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{
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"created_at": "2022-09-04T14:38:31.947889Z",
"updated_at": "2022-09-04T14:38:31.947919Z",
"structure_string": "Li4 Mn2 C4 O12\n1.0\n0.000000 5.142897 0.046325\n7.850909 0.000000 0.000000\n0.000000 -2.855351 -6.274157\nLi Mn C O\n4 2 4 12\ndirect\n0.387575 0.415880 0.262888 Li\n0.612425 0.915880 0.237111 Li\n0.387576 0.084120 0.762888 Li\n0.612425 0.584120 0.737112 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.821987 0.264035 0.146606 C\n0.178014 0.764035 0.353393 C\n0.821987 0.235965 0.646607 C\n0.178014 0.735965 0.853393 C\n0.934360 0.733763 0.866896 O\n0.065641 0.233763 0.633104 O\n0.723707 0.103413 0.703563 O\n0.324349 0.622364 0.402286 O\n0.675651 0.377636 0.597714 O\n0.675651 0.122364 0.097714 O\n0.934360 0.766237 0.366896 O\n0.065640 0.266237 0.133103 O\n0.723707 0.396587 0.203563 O\n0.276294 0.603413 0.796437 O\n0.276293 0.896587 0.296437 O\n0.324350 0.877636 0.902286 O\n",
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"density": 2.4858158195160858,
"density_atomic": 0.08720140844176283,
"volume": 252.28950303816052,
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"formula_full": "Li4 Mn2 C4 O12",
"formula_reduced": "Li2Mn(CO3)2",
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{
"id": "jvasp-24360",
"created_at": "2022-09-04T14:38:31.788799Z",
"updated_at": "2022-09-04T14:38:31.788815Z",
"structure_string": "Rb4 Mn2 P4 S12\n1.0\n0.000000 6.153465 0.003002\n12.285669 0.000000 0.000000\n0.000000 -5.101223 -7.404974\nRb Mn P S\n4 2 4 12\ndirect\n0.203539 0.324671 0.473897 Rb\n0.796460 0.675329 0.526103 Rb\n0.796460 0.824671 0.026103 Rb\n0.203539 0.175329 0.973897 Rb\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.841468 0.459042 0.871606 P\n0.841468 0.040958 0.371606 P\n0.158532 0.959042 0.628394 P\n0.158532 0.540958 0.128394 P\n0.722264 0.169425 0.452759 S\n0.971211 0.576549 0.249111 S\n0.541970 0.569800 0.744118 S\n0.458030 0.430200 0.255882 S\n0.722264 0.330575 0.952759 S\n0.028788 0.076549 0.250889 S\n0.971211 0.923451 0.749110 S\n0.458030 0.069800 0.755882 S\n0.277735 0.669425 0.047241 S\n0.541970 0.930200 0.244118 S\n0.028788 0.423451 0.750889 S\n0.277735 0.830575 0.547240 S\n",
"nsites": 22,
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"volume_molar": 15.318785067552094,
"formula_full": "Rb4 Mn2 P4 S12",
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{
"id": "jvasp-59039",
"created_at": "2022-09-04T14:38:31.785185Z",
"updated_at": "2022-09-04T14:38:31.785201Z",
"structure_string": "Ta2 Te2 Br18\n1.0\n0.000000 6.599807 0.018754\n11.386083 0.000000 0.000000\n0.000000 -2.261818 -9.668311\nTa Te Br\n2 2 18\ndirect\n0.636830 0.250000 0.136263 Ta\n0.363170 0.750000 0.863737 Ta\n0.758791 0.250000 0.540005 Te\n0.241209 0.750000 0.459996 Te\n0.965504 0.418761 0.676599 Br\n0.034496 0.918760 0.323401 Br\n0.243143 0.590105 0.990634 Br\n0.756857 0.090105 0.009367 Br\n0.756857 0.409895 0.009367 Br\n0.243143 0.909895 0.990634 Br\n0.001922 0.250000 0.314399 Br\n-0.001922 0.750000 0.685601 Br\n0.543507 0.750000 0.339272 Br\n0.965504 0.081239 0.676599 Br\n0.277071 0.250000 -0.000115 Br\n0.722929 0.750000 0.000115 Br\n0.466454 0.905666 0.693591 Br\n0.533546 0.405666 0.306410 Br\n0.533546 0.094334 0.306410 Br\n0.466454 0.594334 0.693591 Br\n0.456494 0.250000 0.660728 Br\n0.034496 0.581239 0.323401 Br\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.700794278920228,
"density_atomic": 0.030300883307975573,
"volume": 726.051441352184,
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{
"id": "jvasp-120577",
"created_at": "2022-09-04T14:38:46.367292Z",
"updated_at": "2022-09-04T14:38:46.367319Z",
"structure_string": "Li2 P4 W2 O14\n1.0\n8.478305 0.000000 0.000000\n-0.000000 4.601045 1.642042\n-0.000000 0.012538 7.074897\nLi P W O\n2 4 2 14\ndirect\n0.888223 0.185827 0.329343 Li\n0.388223 0.814173 0.670657 Li\n0.461622 0.806987 0.076161 P\n0.068176 0.591214 0.532964 P\n0.568176 0.408785 0.467036 P\n0.961622 0.193013 0.923839 P\n0.245821 0.215701 0.271778 W\n0.745821 0.784299 0.728223 W\n0.544120 0.875532 0.873319 O\n0.931849 0.921968 0.869834 O\n0.712734 0.208538 0.506455 O\n0.412258 0.241673 0.487537 O\n0.563069 0.607313 0.594279 O\n0.063069 0.392687 0.405721 O\n0.044120 0.124467 0.126681 O\n0.212734 0.791462 0.493546 O\n0.431849 0.078032 0.130166 O\n0.090085 0.392579 0.764752 O\n0.590085 0.607421 0.235248 O\n0.311193 0.631623 0.080477 O\n0.912258 0.758326 0.512463 O\n0.811193 0.368376 0.919523 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.391702830664739,
"density_atomic": 0.07976489633480682,
"volume": 275.8105508926727,
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"formula_full": "Li2 P4 W2 O14",
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},
{
"id": "jvasp-54749",
"created_at": "2022-09-04T14:38:31.694455Z",
"updated_at": "2022-09-04T14:38:31.694482Z",
"structure_string": "Ba2 H8 O12\n1.0\n6.029566 -0.278567 0.124553\n-0.722046 5.989117 -0.026641\n-0.195366 -0.619690 6.553959\nBa H O\n2 8 12\ndirect\n0.145465 0.809812 0.259600 Ba\n0.876915 0.206802 0.816626 Ba\n0.905733 0.660367 0.709077 H\n0.638567 0.056873 0.227247 H\n0.637712 0.728185 0.991160 H\n0.540666 0.126272 0.519181 H\n0.374660 0.304991 0.089816 H\n0.669474 0.657596 0.434910 H\n0.074648 0.356381 0.387695 H\n0.345271 0.964552 0.786505 H\n0.545783 0.109079 0.105893 O\n0.871367 0.541731 0.545586 O\n0.568135 0.770055 0.418484 O\n0.243972 0.387879 0.084215 O\n0.440454 0.210169 0.611215 O\n0.939162 0.759982 0.875939 O\n0.731535 0.983323 0.407786 O\n0.068822 0.236199 0.188972 O\n0.264373 0.026287 0.667795 O\n0.094516 0.465928 0.526853 O\n0.764248 0.631453 -0.002053 O\n0.478718 0.900499 0.962709 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.09343519132515081,
"volume": 235.4573227494217,
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"formula_full": "Ba2 H8 O12",
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"formula_anonymous": "AB4C6",
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"spacegroup": 1
},
{
"id": "jvasp-27278",
"created_at": "2022-09-04T14:38:31.646082Z",
"updated_at": "2022-09-04T14:38:31.646108Z",
"structure_string": "Mg4 B8 Ru10\n1.0\n2.963895 0.000000 0.000000\n0.000000 8.417643 -0.000000\n0.000000 -0.000000 10.061681\nMg B Ru\n4 8 10\ndirect\n0.499999 0.648128 0.815524 Mg\n0.499999 0.351871 0.184476 Mg\n0.499999 0.148129 0.684476 Mg\n0.499999 0.851871 0.315524 Mg\n0.499999 0.539504 0.411225 B\n0.499999 0.039504 0.088775 B\n0.499999 0.960495 0.911225 B\n0.499999 0.460495 0.588775 B\n0.499999 0.352070 0.897259 B\n0.499999 0.147930 0.397259 B\n0.499999 0.852070 0.602741 B\n0.499999 0.647930 0.102741 B\n0.000000 0.156223 0.952077 Ru\n0.000000 0.395164 0.737704 Ru\n0.000000 0.604836 0.262296 Ru\n0.000000 0.895164 0.762296 Ru\n0.000000 0.104836 0.237704 Ru\n0.000000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.656222 0.547923 Ru\n0.000000 0.343777 0.452077 Ru\n0.000000 0.843777 0.047923 Ru\n",
"nsites": 22,
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"elements": [
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"density_atomic": 0.08763928376102893,
"volume": 251.02897988062824,
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"spacegroup": 55
},
{
"id": "jvasp-44547",
"created_at": "2022-09-04T14:38:31.643123Z",
"updated_at": "2022-09-04T14:38:31.643149Z",
"structure_string": "K2 Sn2 P2 C2 O14\n1.0\n0.000000 5.031248 -0.450114\n6.529754 0.000000 0.000000\n0.000000 0.576698 -9.586142\nK Sn P C O\n2 2 2 2 14\ndirect\n0.914792 0.649640 0.147400 K\n0.085209 0.149641 0.852600 K\n0.268707 0.229500 0.342992 Sn\n0.731294 0.729500 0.657007 Sn\n0.306238 0.732123 0.431608 P\n0.693763 0.232123 0.568392 P\n0.464857 0.241024 0.083212 C\n0.535143 0.741023 0.916788 C\n0.389737 0.743136 0.811071 O\n0.744700 0.416320 0.660524 O\n0.746832 0.045446 0.657721 O\n0.127363 0.734646 0.576174 O\n0.398664 0.230228 0.538270 O\n0.601336 0.730228 0.461729 O\n0.610263 0.243137 0.188928 O\n0.253169 0.545445 0.342278 O\n0.255301 0.916319 0.339476 O\n0.798976 0.739424 0.870105 O\n0.201025 0.239424 0.129894 O\n0.438114 0.740660 0.043087 O\n0.872638 0.234647 0.423825 O\n0.561886 0.240660 -0.043088 O\n",
"nsites": 22,
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"elements": [
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},
{
"id": "jvasp-57708",
"created_at": "2022-09-04T14:38:31.547415Z",
"updated_at": "2022-09-04T14:38:31.547431Z",
"structure_string": "Na12 Co2 Se8\n1.0\n4.626511 -8.013352 -0.000000\n4.626511 8.013352 0.000000\n-0.000000 -0.000000 7.126032\nNa Co Se\n12 2 8\ndirect\n0.294984 0.147492 0.466727 Na\n0.943536 0.471768 0.141369 Na\n0.471768 0.943536 0.641369 Na\n0.528232 0.056464 0.141369 Na\n0.528232 0.471768 0.141369 Na\n0.056464 0.528232 0.641369 Na\n0.471768 0.528232 0.641369 Na\n0.852508 0.147492 0.466727 Na\n0.852508 0.705016 0.466727 Na\n0.147492 0.294984 0.966727 Na\n0.147492 0.852508 0.966727 Na\n0.705016 0.852508 0.966727 Na\n0.666667 0.333333 0.756405 Co\n0.333333 0.666667 0.256405 Co\n0.811311 0.188689 0.865305 Se\n0.666667 0.333333 0.414690 Se\n0.333333 0.666667 0.914690 Se\n0.377377 0.188689 0.865305 Se\n0.188689 0.811311 0.365306 Se\n0.188689 0.377377 0.365306 Se\n0.811311 0.622623 0.865305 Se\n0.622623 0.811311 0.365306 Se\n",
"nsites": 22,
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"elements": [
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],
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"spacegroup": 186
},
{
"id": "jvasp-113218",
"created_at": "2022-09-04T14:38:46.436419Z",
"updated_at": "2022-09-04T14:38:46.436454Z",
"structure_string": "Li4 Mn4 Co2 O12\n1.0\n4.859938 -0.000080 -0.405746\n-2.429851 4.232613 0.202710\n-0.804827 -0.000443 9.889351\nLi Mn Co O\n4 4 2 12\ndirect\n0.586222 0.327629 0.740402 Li\n0.741366 0.327533 0.259573 Li\n0.258636 0.672467 0.740427 Li\n0.413780 0.672372 0.259597 Li\n0.839061 0.678117 0.500004 Mn\n0.666695 0.333354 -0.000006 Mn\n0.333304 0.666646 0.000005 Mn\n0.160938 0.321882 0.499996 Mn\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.129351 0.657986 0.395064 O\n0.964125 0.660887 0.893220 O\n0.870649 0.342014 0.604937 O\n0.471355 0.342001 0.395056 O\n0.303210 0.339058 0.893255 O\n0.211167 0.000020 0.610414 O\n0.788833 -0.000020 0.389585 O\n0.625642 -0.000026 0.892820 O\n0.374359 0.000027 0.107178 O\n0.528645 0.657997 0.604944 O\n0.696790 0.660942 0.106743 O\n0.035875 0.339114 0.106777 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Li4 Mn4 Co2 O12",
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{
"id": "jvasp-57109",
"created_at": "2022-09-04T14:38:31.468371Z",
"updated_at": "2022-09-04T14:38:31.468407Z",
"structure_string": "K4 Ge4 Pb2 S12\n1.0\n8.546502 -0.006100 -0.046185\n-3.515192 7.790132 -0.046185\n-0.000408 -0.000631 8.941315\nK Ge Pb S\n4 4 2 12\ndirect\n0.457949 0.735721 0.517154 K\n0.542051 0.264279 0.482847 K\n0.264278 0.542051 0.982847 K\n0.735721 0.457949 0.017154 K\n0.342605 0.025495 0.061866 Ge\n0.657395 0.974505 0.938134 Ge\n0.974505 0.657395 0.438134 Ge\n0.025494 0.342605 0.561866 Ge\n0.981005 0.018995 0.250000 Pb\n0.018995 0.981005 0.750000 Pb\n0.918156 0.523187 0.667629 S\n0.523187 0.918156 0.167629 S\n0.083821 0.816986 0.039030 S\n0.916178 0.183014 0.960971 S\n0.816985 0.083821 0.539029 S\n0.258536 0.347505 0.668232 S\n0.081844 0.476813 0.332372 S\n0.652495 0.741464 0.831768 S\n0.476813 0.081844 0.832371 S\n0.183014 0.916179 0.460971 S\n0.741464 0.652495 0.331768 S\n0.347505 0.258536 0.168233 S\n",
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],
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{
"id": "jvasp-44540",
"created_at": "2022-09-04T14:38:31.301465Z",
"updated_at": "2022-09-04T14:38:31.301504Z",
"structure_string": "K2 Hf2 P2 C2 O14\n1.0\n0.000000 5.295937 -0.395681\n6.594829 0.000000 0.000000\n0.000000 0.600395 -9.496324\nK Hf P C O\n2 2 2 2 14\ndirect\n0.918017 0.628084 0.140667 K\n0.081984 0.128084 0.859332 K\n0.266047 0.230466 0.336675 Hf\n0.733955 0.730466 0.663324 Hf\n0.295892 0.733106 0.435285 P\n0.704109 0.233106 0.564714 P\n0.475859 0.244584 0.076359 C\n0.524142 0.744584 0.923640 C\n0.394436 0.753214 0.814069 O\n0.736625 0.420881 0.656051 O\n0.743877 0.044471 0.653377 O\n0.099486 0.737281 0.570502 O\n0.436693 0.230704 0.518054 O\n0.563309 0.730704 0.481945 O\n0.605565 0.253214 0.185930 O\n0.256124 0.544471 0.346622 O\n0.263376 0.920881 0.343948 O\n0.777854 0.742609 0.880341 O\n0.222147 0.242609 0.119659 O\n0.430542 0.736750 0.050008 O\n0.900516 0.237281 0.429497 O\n0.569458 0.236750 -0.050008 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Hf",
"P",
"C",
"O"
],
"chemical_system": "C-Hf-K-O-P",
"density": 3.748346848844665,
"density_atomic": 0.06664647025083764,
"volume": 330.10000255375104,
"volume_molar": 9.035948546613856,
"formula_full": "K2 Hf2 P2 C2 O14",
"formula_reduced": "KHfPCO7",
"formula_anonymous": "ABCDE7",
"energy_above_hull": 3.1214264545454533,
"spacegroup": 4
}
]
}