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{
"id": "jvasp-21503",
"created_at": "2022-09-04T14:38:31.376089Z",
"updated_at": "2022-09-04T14:38:31.376124Z",
"structure_string": "Ba1 Tm2 F8\n1.0\n4.219006 0.009947 -0.386729\n-0.801393 5.706217 -2.436338\n0.008842 -0.001317 6.256101\nBa Tm F\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500001 0.324417 0.675583 Tm\n0.500001 0.675584 0.324417 Tm\n0.000001 0.737534 0.262466 F\n-0.000000 0.262466 0.737534 F\n0.225247 0.395005 0.395005 F\n0.437482 0.671124 0.953008 F\n0.562519 0.046992 0.328876 F\n0.562520 0.328876 0.046991 F\n0.437482 0.953009 0.671124 F\n0.774755 0.604995 0.604995 F\n",
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{
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"updated_at": "2022-09-04T14:35:53.515662Z",
"structure_string": "Cd2 B4 H16\n1.0\n6.034284 -0.000000 0.000000\n0.000000 6.034284 0.000000\n0.000000 0.000000 5.789897\nCd B H\n2 4 16\ndirect\n0.000000 0.000000 0.996519 Cd\n0.500000 0.500000 0.496519 Cd\n0.273169 0.273169 0.224078 B\n0.726830 0.726830 0.224078 B\n0.773169 0.226831 0.724079 B\n0.226831 0.773169 0.724079 B\n0.699638 0.699638 0.019249 H\n0.300361 0.300361 0.019249 H\n0.365361 0.634638 0.791090 H\n0.634638 0.365361 0.791090 H\n0.865361 0.865361 0.291090 H\n0.134638 0.134638 0.291090 H\n0.198073 0.447915 0.303663 H\n0.052085 0.698072 0.803663 H\n0.947914 0.301927 0.803663 H\n0.800361 0.199639 0.519249 H\n0.301927 0.947914 0.803663 H\n0.698072 0.052085 0.803663 H\n0.552085 0.801927 0.303663 H\n0.447915 0.198073 0.303663 H\n0.801927 0.552085 0.303663 H\n0.199639 0.800361 0.519249 H\n",
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{
"id": "jvasp-98653",
"created_at": "2022-09-04T14:36:02.794348Z",
"updated_at": "2022-09-04T14:36:02.794363Z",
"structure_string": "Pd2 Au4 F16\n1.0\n5.103291 0.060537 0.000000\n0.058464 5.543463 0.000000\n0.000000 0.000000 11.022166\nPd Au F\n2 4 16\ndirect\n0.500000 0.000000 0.000000 Pd\n-0.000000 0.500000 0.500000 Pd\n0.273054 0.013166 0.684784 Au\n0.773054 0.513166 0.815217 Au\n0.726944 0.986834 0.315217 Au\n0.226945 0.486834 0.184784 Au\n0.783477 0.195078 0.899209 F\n0.716522 0.304923 0.399209 F\n0.280342 0.319794 0.771256 F\n0.219657 0.180206 0.271256 F\n0.719657 0.680206 0.228744 F\n0.244605 0.176250 0.524755 F\n0.291522 0.851271 0.846236 F\n0.791523 0.351272 0.653765 F\n0.708477 0.148729 0.153764 F\n0.283477 0.695077 0.600791 F\n0.216522 0.804922 0.100791 F\n0.744604 0.676250 0.975246 F\n0.755394 0.823750 0.475245 F\n0.255395 0.323750 0.024755 F\n0.208476 0.648728 0.346236 F\n0.780342 0.819794 0.728744 F\n",
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"elements": [
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"density": 6.9487909546129805,
"density_atomic": 0.07056325125494806,
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"formula_full": "Pd2 Au4 F16",
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"formula_anonymous": "AB2C8",
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"spacegroup": 14
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{
"id": "jvasp-85923",
"created_at": "2022-09-04T14:35:53.226864Z",
"updated_at": "2022-09-04T14:35:53.226894Z",
"structure_string": "Ba1 B2 F8\n1.0\n4.454355 -0.001198 -1.643140\n-0.691720 4.636728 -1.878542\n0.022918 0.003778 6.791186\nBa B F\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.285934 0.347380 0.694725 B\n0.714065 0.652620 0.305276 B\n0.464870 0.614725 0.769283 F\n0.857180 0.771522 0.543090 F\n0.464892 0.154607 0.769246 F\n0.063190 0.399293 0.798587 F\n0.535107 0.845393 0.230755 F\n0.535130 0.385276 0.230718 F\n0.142820 0.228479 0.456911 F\n0.936809 0.600708 0.201414 F\n",
"nsites": 11,
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"elements": [
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"density": 3.675735574160319,
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{
"id": "jvasp-62415",
"created_at": "2022-09-04T14:35:52.340379Z",
"updated_at": "2022-09-04T14:35:52.340405Z",
"structure_string": "Ca2 B4 H16\n1.0\n-2.924649 2.924649 6.364967\n2.924649 -2.924649 6.364967\n2.924649 2.924649 -6.364967\nCa B H\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Ca\n0.228192 0.228192 0.000000 B\n0.771808 0.771808 0.000000 B\n0.521808 0.021808 0.500000 B\n0.978192 0.478192 0.500000 B\n0.591882 0.077272 0.738325 H\n0.338947 0.853558 0.261675 H\n0.827272 0.841882 0.238325 H\n0.603558 0.588947 0.761675 H\n0.411053 0.172728 0.014610 H\n0.158118 0.396442 0.985390 H\n0.785411 0.320558 0.258360 H\n0.472951 0.214590 0.535149 H\n0.679442 0.937803 0.464852 H\n0.922729 0.661053 0.514610 H\n0.687802 0.929442 0.964852 H\n0.964590 0.722951 0.035149 H\n0.277049 0.312198 0.241640 H\n0.070558 0.035410 0.758360 H\n0.062198 0.527049 0.741640 H\n0.146442 0.408118 0.485390 H\n",
"nsites": 22,
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"formula_full": "Ca2 B4 H16",
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"spacegroup": 122
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{
"id": "jvasp-86157",
"created_at": "2022-09-04T14:35:52.854184Z",
"updated_at": "2022-09-04T14:35:52.854208Z",
"structure_string": "Dy1 P2 Pt8\n1.0\n3.897531 -0.000021 1.058188\n1.887134 6.011335 0.755933\n-0.023965 -0.010956 7.794455\nDy P Pt\n1 2 8\ndirect\n0.499999 0.499999 0.500000 Dy\n0.058140 0.173175 0.710569 P\n0.941859 0.826824 0.289431 P\n0.217679 0.147891 0.416735 Pt\n0.823050 0.509354 0.844574 Pt\n0.176948 0.490645 0.155425 Pt\n0.168369 0.817154 0.846140 Pt\n0.475198 0.178863 0.870785 Pt\n0.524800 0.821136 0.129215 Pt\n0.782320 0.852107 0.583265 Pt\n0.831629 0.182844 0.153860 Pt\n",
"nsites": 11,
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{
"id": "jvasp-60751",
"created_at": "2022-09-04T14:35:57.012944Z",
"updated_at": "2022-09-04T14:35:57.012966Z",
"structure_string": "P4 W2 O16\n1.0\n4.918943 0.000000 -1.673803\n-0.491085 6.797925 -1.443191\n0.038258 0.006007 8.177187\nP W O\n4 2 16\ndirect\n0.659457 0.613724 0.318916 P\n0.662648 0.046369 0.325296 P\n0.340542 0.386276 0.681085 P\n0.337351 0.953631 0.674704 P\n0.900230 0.705581 0.800462 W\n0.099769 0.294419 0.199538 W\n0.240953 0.881050 0.481909 O\n0.851532 0.501209 0.229034 O\n0.757600 0.640611 0.515203 O\n0.242399 0.359389 0.484797 O\n0.013088 0.754038 0.026177 O\n0.759045 0.118950 0.518092 O\n0.623519 0.892211 0.777850 O\n0.377501 0.501209 0.229034 O\n0.148467 0.498791 0.770966 O\n0.622498 0.498791 0.770966 O\n0.845670 0.107789 0.222150 O\n0.373248 0.187547 0.746497 O\n0.154329 0.892211 0.777850 O\n0.376480 0.107789 0.222150 O\n0.626751 0.812453 0.253504 O\n-0.013089 0.245961 -0.026177 O\n",
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{
"id": "jvasp-12050",
"created_at": "2022-09-04T14:36:13.136673Z",
"updated_at": "2022-09-04T14:36:13.136701Z",
"structure_string": "Mg1 Re2 O8\n1.0\n5.804737 -0.000253 0.000101\n-2.902587 5.026799 -0.000005\n0.000150 0.000011 6.081865\nMg Re O\n1 2 8\ndirect\n0.999983 0.000001 -0.000001 Mg\n0.333296 0.666643 0.288258 Re\n0.666668 0.333357 0.711742 Re\n0.168119 0.831245 0.193433 O\n0.168671 0.336766 0.193592 O\n0.333265 0.666715 0.574345 O\n0.336811 0.168181 0.806458 O\n0.663154 0.831820 0.193541 O\n0.666699 0.333286 0.425656 O\n0.831292 0.663234 0.806407 O\n0.831845 0.168757 0.806566 O\n",
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"spacegroup": 164
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{
"id": "jvasp-62854",
"created_at": "2022-09-04T14:36:08.812299Z",
"updated_at": "2022-09-04T14:36:08.812333Z",
"structure_string": "Mg2 B4 H16\n1.0\n5.559273 -0.000000 0.000000\n0.000000 5.559273 -0.000000\n0.000000 0.000000 5.947636\nMg B H\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750149 0.250146 0.250030 B\n0.249851 0.749854 0.250030 B\n0.250146 0.249851 0.749971 B\n0.749854 0.750149 0.749971 B\n0.359489 0.827774 0.413868 H\n0.640511 0.172225 0.413868 H\n0.780531 0.964575 0.713700 H\n0.219468 0.035425 0.713700 H\n0.035425 0.780531 0.286301 H\n0.964575 0.219468 0.286301 H\n0.859677 0.672133 0.913665 H\n0.672133 0.140323 0.086336 H\n0.327866 0.859677 0.086336 H\n0.172225 0.359489 0.586132 H\n0.535473 0.719308 0.786365 H\n0.464526 0.280692 0.786365 H\n0.280692 0.535473 0.213636 H\n0.719308 0.464526 0.213636 H\n0.140323 0.327866 0.913665 H\n0.827774 0.640511 0.586132 H\n",
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{
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"created_at": "2022-09-04T14:36:16.884667Z",
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"structure_string": "Dy1 P2 Pt8\n1.0\n3.897222 0.000005 1.058101\n1.887002 6.011482 0.755955\n-0.024234 -0.010887 7.794810\nDy P Pt\n1 2 8\ndirect\n0.500000 0.500000 0.500000 Dy\n0.058138 0.173189 0.710559 P\n0.941862 0.826811 0.289441 P\n0.217675 0.147900 0.416745 Pt\n0.823050 0.509365 0.844567 Pt\n0.176950 0.490634 0.155433 Pt\n0.168355 0.817183 0.846146 Pt\n0.475195 0.178873 0.870790 Pt\n0.524806 0.821127 0.129210 Pt\n0.782325 0.852099 0.583256 Pt\n0.831645 0.182817 0.153854 Pt\n",
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{
"id": "jvasp-63114",
"created_at": "2022-09-04T14:36:16.344388Z",
"updated_at": "2022-09-04T14:36:16.344422Z",
"structure_string": "Mg2 B4 H16\n1.0\n-4.123680 4.123680 4.804936\n4.123680 -4.123680 4.804936\n4.123680 4.123680 -4.804936\nMg B H\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.844546 0.073317 0.228771 B\n0.384227 0.155455 0.228771 B\n0.926684 0.155455 0.771229 B\n0.844546 0.615774 0.771229 B\n0.532618 0.281284 0.251334 H\n0.746055 0.715812 0.718908 H\n-0.003096 0.027146 0.281092 H\n0.972854 0.253946 0.969758 H\n0.284188 0.003096 0.030243 H\n0.746055 0.027147 0.030243 H\n-0.003096 0.715812 0.969758 H\n0.284188 0.253946 0.281092 H\n0.916415 0.563796 0.647381 H\n0.436204 0.083585 0.352619 H\n0.730966 0.083585 0.647381 H\n0.718717 0.970051 0.251334 H\n0.718716 0.467382 0.748666 H\n0.029950 0.281284 0.748666 H\n0.972854 0.003096 0.718908 H\n0.916415 0.269034 0.352619 H\n",
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"id": "jvasp-95103",
"created_at": "2022-09-04T14:36:15.972268Z",
"updated_at": "2022-09-04T14:36:15.972286Z",
"structure_string": "Ca8 B16 H64\n1.0\n7.259829 0.000000 0.000000\n-0.000000 8.654662 0.000000\n0.000000 0.000000 13.118931\nCa B H\n8 16 64\ndirect\n0.690222 0.431964 0.885686 Ca\n0.309778 0.068036 0.385686 Ca\n0.809778 0.931964 0.114314 Ca\n0.190222 0.568036 0.614314 Ca\n0.309778 0.568036 0.114314 Ca\n0.690222 0.931964 0.614314 Ca\n0.809778 0.431964 0.385686 Ca\n0.190222 0.068036 0.885686 Ca\n0.358956 0.309564 0.987114 B\n0.962544 0.063435 0.716431 B\n0.141044 0.809564 0.012886 B\n0.641044 0.690435 0.012886 B\n0.858956 0.190435 0.987114 B\n0.462544 0.936565 0.783568 B\n0.537456 0.563435 0.283569 B\n0.037456 0.436565 0.216431 B\n0.641044 0.190435 0.487114 B\n0.037456 0.936565 0.283569 B\n0.358956 0.809564 0.512886 B\n0.962544 0.563435 0.783568 B\n0.858956 0.690435 0.512886 B\n0.462544 0.436565 0.716431 B\n0.537456 0.063435 0.216431 B\n0.141044 0.309564 0.487114 B\n0.091955 0.784362 0.101246 H\n0.091955 0.284362 0.398754 H\n0.681865 0.810909 0.970104 H\n0.815520 0.133813 0.709601 H\n0.726188 0.603054 0.517054 H\n0.585205 0.841621 0.769113 H\n0.001590 0.005384 0.363112 H\n0.051858 0.532632 0.285718 H\n0.908045 0.715638 0.601247 H\n0.681865 0.310909 0.529896 H\n0.181865 0.189091 0.529896 H\n0.591955 0.215638 0.398754 H\n0.511425 0.135647 0.535496 H\n0.501590 0.494616 0.363112 H\n0.226188 0.896945 0.517054 H\n0.914796 0.841621 0.269113 H\n0.498410 0.505383 0.636888 H\n0.318135 0.689091 0.470104 H\n0.011425 0.864353 0.964503 H\n0.184480 0.866187 0.290399 H\n0.684481 0.133813 0.209601 H\n0.051858 0.032632 0.214282 H\n0.011425 0.364353 0.535496 H\n0.184480 0.366187 0.209601 H\n0.408045 0.784362 0.601247 H\n0.988575 0.135647 0.035496 H\n0.815520 0.633813 0.790399 H\n0.001590 0.505383 0.136888 H\n0.226188 0.396946 0.982946 H\n0.488575 0.364353 0.035496 H\n0.414796 0.658379 0.269113 H\n0.488575 0.864353 0.464504 H\n0.085204 0.158379 0.730887 H\n0.998410 0.494616 0.863112 H\n0.273812 0.896945 0.017054 H\n0.511425 0.635647 0.964503 H\n0.498410 0.005384 0.863112 H\n0.726188 0.103054 0.982946 H\n0.501590 0.994616 0.136888 H\n0.914796 0.341621 0.230887 H\n0.085204 0.658379 0.769113 H\n0.988575 0.635647 0.464504 H\n0.315520 0.366187 0.709601 H\n0.818135 0.810909 0.470104 H\n0.818135 0.310909 0.029896 H\n0.448142 0.532632 0.785718 H\n0.998410 0.994616 0.636888 H\n0.773812 0.103054 0.482946 H\n0.448142 0.032632 0.714282 H\n0.591955 0.715638 0.101246 H\n0.948142 0.467368 0.714282 H\n0.551858 0.467368 0.214282 H\n0.908045 0.215638 0.898753 H\n0.273812 0.396946 0.482946 H\n0.773812 0.603054 0.017054 H\n0.408045 0.284362 0.898753 H\n0.948142 0.967368 0.785718 H\n0.551858 0.967368 0.285718 H\n0.181865 0.689091 0.970104 H\n0.315520 0.866187 0.790399 H\n0.585205 0.341621 0.730887 H\n0.318135 0.189091 0.029896 H\n0.414796 0.158379 0.230887 H\n0.684481 0.633813 0.290399 H\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ca",
"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 1.124326686526628,
"density_atomic": 0.10675979259232292,
"volume": 824.280357456671,
"volume_molar": 5.640832202621805,
"formula_full": "Ca8 B16 H64",
"formula_reduced": "Ca(BH4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 3.1659423260606063,
"spacegroup": 61
}
]
}