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{
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"results": [
{
"id": "mp-1228679",
"created_at": "2022-09-04T14:41:35.986139Z",
"structure_string": "Ba1 B4 Pt6\n1.0\n3.127669 -5.417282 0.000000\n3.127669 5.417282 0.000000\n0.000000 0.000000 5.302809\nBa B Pt\n1 4 6\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.425825 B\n0.333333 0.666667 0.574175 B\n0.333333 0.666667 0.927496 B\n0.666667 0.333333 0.072504 B\n0.035032 0.517516 0.248505 Pt\n0.482484 0.517516 0.248505 Pt\n0.482484 0.964968 0.248505 Pt\n0.964968 0.482484 0.751495 Pt\n0.517516 0.482484 0.751495 Pt\n0.517516 0.035032 0.751495 Pt\n",
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"elements": [
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"volume": 179.69591712820804,
"volume_molar": 9.837764608576036,
"formula_full": "Ba1 B4 Pt6",
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"formula_anonymous": "AB4C6",
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"updated_at": "2021-11-28T01:35:30.337000Z",
"spacegroup": 164
},
{
"id": "mp-1191182",
"created_at": "2022-09-04T14:42:15.254339Z",
"structure_string": "Ba4 B4 Pd16\n1.0\n6.257806 0.000000 0.000000\n0.000000 5.707803 0.000000\n0.000000 0.000000 12.148176\nBa B Pd\n4 4 16\ndirect\n0.185471 0.250000 0.335771 Ba\n0.685471 0.250000 0.164229 Ba\n0.814529 0.750000 0.664229 Ba\n0.314529 0.750000 0.835771 Ba\n0.099233 0.250000 0.948495 B\n0.599233 0.250000 0.551505 B\n0.900767 0.750000 0.051505 B\n0.400767 0.750000 0.448495 B\n0.110539 0.250000 0.768221 Pd\n0.610539 0.250000 0.731779 Pd\n0.889461 0.750000 0.231779 Pd\n0.389461 0.750000 0.268221 Pd\n0.436493 0.250000 0.940942 Pd\n0.936493 0.250000 0.559058 Pd\n0.563507 0.750000 0.059058 Pd\n0.063507 0.750000 0.440942 Pd\n0.334707 0.005986 0.581596 Pd\n0.834707 0.494014 0.918404 Pd\n0.665293 0.505986 0.418404 Pd\n0.165293 0.994014 0.081596 Pd\n0.665293 0.994014 0.418404 Pd\n0.165293 0.505986 0.081596 Pd\n0.334707 0.494014 0.581596 Pd\n0.834707 0.005986 0.918404 Pd\n",
"nsites": 24,
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"elements": [
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],
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"density": 8.78377313179486,
"density_atomic": 0.05531069247237431,
"volume": 433.91248467892774,
"volume_molar": 10.887841917741028,
"formula_full": "Ba4 B4 Pd16",
"formula_reduced": "BaBPd4",
"formula_anonymous": "ABC4",
"energy": -128.90239335,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.847000Z",
"spacegroup": 62
},
{
"id": "mp-559348",
"created_at": "2022-09-04T14:41:54.738343Z",
"structure_string": "Ba2 Zr2 B4 O12\n1.0\n11.661451 -2.611625 0.000000\n11.661451 2.611625 0.000000\n11.076568 0.000000 4.485495\nBa Zr B O\n2 2 4 12\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.631111 0.631111 0.631111 B\n0.868889 0.868889 0.868889 B\n0.368889 0.368889 0.368889 B\n0.131111 0.131111 0.131111 B\n0.336724 0.832074 0.221924 O\n0.332074 0.836724 0.721924 O\n0.163276 0.278076 0.667926 O\n0.721924 0.332074 0.836724 O\n0.663276 0.167926 0.778076 O\n0.278076 0.667926 0.163276 O\n0.667926 0.163276 0.278076 O\n0.832074 0.221924 0.336724 O\n0.167926 0.778076 0.663276 O\n0.778076 0.663276 0.167926 O\n0.221924 0.336724 0.832074 O\n0.836724 0.721924 0.332074 O\n",
"nsites": 20,
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"elements": [
"Ba",
"Zr",
"B",
"O"
],
"chemical_system": "B-Ba-O-Zr",
"density": 4.207886207795363,
"density_atomic": 0.07320255069963844,
"volume": 273.21452338543696,
"volume_molar": 8.226681587517065,
"formula_full": "Ba2 Zr2 B4 O12",
"formula_reduced": "BaZr(BO3)2",
"formula_anonymous": "ABC2D6",
"energy": -173.71958642000004,
"energy_per_atom": -8.685979321000001,
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"band_gap": 4.1173,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.622000Z",
"spacegroup": 167
},
{
"id": "mp-557974",
"created_at": "2022-09-04T14:40:27.180659Z",
"structure_string": "Ba4 Zn8 B8 O24\n1.0\n4.986113 0.000000 0.000000\n0.000000 9.482787 0.000000\n0.000000 0.000000 12.283491\nBa Zn B O\n4 8 8 24\ndirect\n0.969643 0.898592 0.271029 Ba\n0.469643 0.601408 0.728971 Ba\n0.530357 0.101408 0.771029 Ba\n0.030357 0.398592 0.228971 Ba\n0.546660 0.131803 0.104825 Zn\n0.953340 0.868197 0.604825 Zn\n0.053868 0.158220 0.468673 Zn\n0.446132 0.841780 0.968673 Zn\n0.453340 0.631803 0.395175 Zn\n0.946132 0.658220 0.031327 Zn\n0.046660 0.368197 0.895175 Zn\n0.553868 0.341780 0.531327 Zn\n0.558272 0.409991 0.006150 B\n0.534575 0.166809 0.333844 B\n0.965425 0.833191 0.833844 B\n0.058272 0.090009 0.993850 B\n0.465425 0.666809 0.166156 B\n0.941728 0.590009 0.506150 B\n0.441728 0.909991 0.493850 B\n0.034575 0.333191 0.666156 B\n0.382149 0.249320 0.407047 O\n0.189158 0.668280 0.157709 O\n0.094294 0.906077 0.752955 O\n0.913770 0.063006 0.086625 O\n0.038763 0.665151 0.593802 O\n0.117851 0.750680 0.907047 O\n0.405706 0.093923 0.252955 O\n0.810842 0.168280 0.342291 O\n0.310842 0.331720 0.657709 O\n0.882149 0.250680 0.592953 O\n0.413770 0.436994 0.913375 O\n0.689158 0.831720 0.842291 O\n0.538763 0.834849 0.406198 O\n0.086230 0.563006 0.413375 O\n0.672016 0.539666 0.512597 O\n0.594294 0.593923 0.247045 O\n0.172016 0.960334 0.487403 O\n0.961237 0.165151 0.906198 O\n0.586230 0.936994 0.586625 O\n0.617851 0.749320 0.092953 O\n0.827984 0.460334 0.012597 O\n0.461237 0.334849 0.093802 O\n0.327984 0.039666 0.987403 O\n0.905706 0.406077 0.747045 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"B",
"O"
],
"chemical_system": "B-Ba-O-Zn",
"density": 4.41174279694117,
"density_atomic": 0.07575874160743326,
"volume": 580.791062079664,
"volume_molar": 7.949103472712808,
"formula_full": "Ba4 Zn8 B8 O24",
"formula_reduced": "BaZn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -304.75835595,
"energy_per_atom": -6.926326271590909,
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"updated_at": "2021-11-28T01:35:02.894000Z",
"spacegroup": 19
},
{
"id": "mp-558680",
"created_at": "2022-09-04T14:44:21.103087Z",
"structure_string": "Ba4 Zn2 B12 O24\n1.0\n7.233023 0.000000 0.000000\n-3.606790 6.316836 0.000000\n-0.941464 -2.025688 12.088449\nBa Zn B O\n4 2 12 24\ndirect\n0.344920 0.680924 0.049667 Ba\n0.263522 0.583051 0.714144 Ba\n0.655080 0.319076 0.950333 Ba\n0.736478 0.416949 0.285856 Ba\n0.888643 0.859681 0.583683 Zn\n0.111357 0.140319 0.416317 Zn\n0.747215 0.427182 0.623248 B\n0.249675 0.079790 0.123861 B\n0.378657 0.951969 0.367863 B\n0.364854 0.174179 0.618005 B\n0.621343 0.048031 0.632137 B\n0.252785 0.572818 0.376752 B\n0.996875 0.216687 0.130090 B\n0.137170 0.171021 0.870750 B\n0.862830 0.828979 0.129250 B\n0.750325 0.920210 0.876139 B\n0.003125 0.783313 0.869910 B\n0.635146 0.825821 0.381995 B\n0.162053 0.137467 0.592309 O\n0.410381 0.012953 0.633253 O\n0.212643 0.741523 0.366672 O\n0.463925 0.615106 0.373650 O\n0.445511 0.109468 0.117567 O\n0.787357 0.258477 0.633328 O\n0.037850 0.620514 0.874677 O\n0.831570 0.006917 0.136428 O\n0.589619 0.987047 0.366747 O\n0.554489 0.890532 0.882433 O\n0.837947 0.862533 0.407691 O\n0.168430 0.993083 0.863572 O\n0.696282 0.631842 0.126568 O\n0.910965 0.616029 0.609379 O\n0.206171 0.248911 0.127666 O\n0.074133 0.871353 0.123958 O\n0.303718 0.368158 0.873432 O\n0.354090 0.122677 0.372412 O\n0.925867 0.128647 0.876042 O\n0.089035 0.383971 0.390621 O\n0.962150 0.379486 0.125323 O\n0.536075 0.384894 0.626350 O\n0.793829 0.751089 0.872334 O\n0.645910 0.877323 0.627588 O\n",
"nsites": 42,
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"elements": [
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"B",
"O"
],
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"density": 3.5892730877934413,
"density_atomic": 0.07604300314263525,
"volume": 552.3190597985699,
"volume_molar": 7.91938838699487,
"formula_full": "Ba4 Zn2 B12 O24",
"formula_reduced": "Ba2Zn(BO2)6",
"formula_anonymous": "AB2C6D12",
"energy": -331.91898349,
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"updated_at": "2021-11-28T01:36:27.439000Z",
"spacegroup": 2
},
{
"id": "mp-559138",
"created_at": "2022-09-04T14:46:15.184648Z",
"structure_string": "Ba16 Zn8 B16 O48\n1.0\n8.860343 0.000000 0.000000\n0.000000 10.255031 0.000000\n0.000000 0.000000 15.296379\nBa Zn B O\n16 8 16 48\ndirect\n0.135975 0.625996 0.386503 Ba\n0.135975 0.125996 0.113497 Ba\n0.208164 0.677582 0.114015 Ba\n0.791836 0.177582 0.885985 Ba\n0.690406 0.413857 0.099122 Ba\n0.864025 0.125996 0.613497 Ba\n0.673631 0.889381 0.117614 Ba\n0.791836 0.677582 0.614015 Ba\n0.673631 0.389381 0.382386 Ba\n0.309594 0.413857 0.599122 Ba\n0.326369 0.389381 0.882386 Ba\n0.309594 0.913857 0.900878 Ba\n0.690406 0.913857 0.400878 Ba\n0.864025 0.625996 0.886503 Ba\n0.326369 0.889381 0.617614 Ba\n0.208164 0.177582 0.385985 Ba\n0.506099 0.649988 0.288008 Zn\n0.012435 0.903168 0.274223 Zn\n0.987565 0.903168 0.774223 Zn\n0.012435 0.403168 0.225777 Zn\n0.987565 0.403168 0.725777 Zn\n0.493901 0.149988 0.711992 Zn\n0.493901 0.649988 0.788008 Zn\n0.506099 0.149988 0.211992 Zn\n0.654348 0.911320 0.764294 B\n0.553763 0.172227 0.513607 B\n0.840638 0.156824 0.250596 B\n0.989350 0.921430 0.985031 B\n0.553763 0.672227 0.986393 B\n0.159362 0.156824 0.750596 B\n0.159362 0.656824 0.749404 B\n0.345652 0.411320 0.235706 B\n0.989350 0.421430 0.514969 B\n0.010650 0.921430 0.485031 B\n0.446237 0.172227 0.013607 B\n0.010650 0.421430 0.014969 B\n0.446237 0.672227 0.486393 B\n0.840638 0.656824 0.249404 B\n0.345652 0.911320 0.264294 B\n0.654348 0.411320 0.735706 B\n0.657424 0.776132 0.765701 O\n0.342576 0.776132 0.265701 O\n0.479285 0.980692 0.274361 O\n0.998916 0.366144 0.099021 O\n0.292861 0.225179 0.735714 O\n0.529659 0.594525 0.911623 O\n0.788394 0.479863 0.747589 O\n0.520715 0.980692 0.774361 O\n0.691088 0.158368 0.469715 O\n0.105294 0.890740 0.042360 O\n0.479285 0.480692 0.225639 O\n0.124771 0.006072 0.508450 O\n0.470341 0.594525 0.411623 O\n0.529659 0.094525 0.588377 O\n0.308912 0.158368 0.969715 O\n0.028168 0.224976 0.770673 O\n0.520715 0.480692 0.725639 O\n0.447771 0.260330 0.483476 O\n0.447771 0.760330 0.016524 O\n0.308912 0.658368 0.530285 O\n0.001084 0.366144 0.599021 O\n0.470341 0.094525 0.088377 O\n0.211606 0.979863 0.252411 O\n0.894706 0.390740 0.957640 O\n0.124771 0.506072 0.991550 O\n0.028168 0.724976 0.729327 O\n0.342576 0.276132 0.234299 O\n0.788394 0.979863 0.752411 O\n0.875229 0.006072 0.008450 O\n0.001084 0.866144 0.900979 O\n0.875229 0.506072 0.491550 O\n0.707139 0.725179 0.264286 O\n0.691088 0.658368 0.030285 O\n0.552229 0.260330 0.983476 O\n0.998916 0.866144 0.400979 O\n0.894706 0.890740 0.542360 O\n0.211606 0.479863 0.247589 O\n0.707139 0.225179 0.235714 O\n0.843518 0.021707 0.244609 O\n0.156482 0.521707 0.755391 O\n0.843518 0.521707 0.255391 O\n0.292861 0.725179 0.764286 O\n0.156482 0.021707 0.744609 O\n0.971832 0.224976 0.270673 O\n0.105294 0.390740 0.457640 O\n0.552229 0.760330 0.516524 O\n0.971832 0.724976 0.229327 O\n0.657424 0.276132 0.734299 O\n",
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"elements": [
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],
"chemical_system": "B-Ba-O-Zn",
"density": 4.374477629746853,
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"volume": 1389.8762944185619,
"volume_molar": 9.511398504517933,
"formula_full": "Ba16 Zn8 B16 O48",
"formula_reduced": "Ba2Zn(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -640.92612126,
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"updated_at": "2021-11-28T01:37:26.290000Z",
"spacegroup": 29
},
{
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{
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}