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{
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"results": [
{
"id": "mp-1113004",
"created_at": "2022-09-04T14:44:51.143580Z",
"structure_string": "Cs2 Li1 Sc1 Cl6\n1.0\n0.000000 5.205953 5.205953\n5.205953 0.000000 5.205953\n5.205953 5.205953 0.000000\nCs Li Sc Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sc\n0.758140 0.241860 0.241860 Cl\n0.241860 0.241860 0.758140 Cl\n0.241860 0.758140 0.758140 Cl\n0.241860 0.758140 0.241860 Cl\n0.758140 0.241860 0.758140 Cl\n0.758140 0.758140 0.241860 Cl\n",
"nsites": 10,
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{
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"structure_string": "Na1 Sm1 O2\n1.0\n5.706594 -1.766625 0.000000\n5.706594 1.766625 0.000000\n5.159689 0.000000 3.010612\nNa Sm O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Sm\n0.761869 0.761869 0.761869 O\n0.238131 0.238131 0.238131 O\n",
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"formula_full": "Na1 Sm1 O2",
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"updated_at": "2021-11-28T01:36:46.891000Z",
"spacegroup": 166
},
{
"id": "mp-4006",
"created_at": "2022-09-04T14:44:51.475485Z",
"structure_string": "Er2 P2 O8\n1.0\n-3.455935 3.455935 3.009428\n3.455935 -3.455935 3.009428\n3.455935 3.455935 -3.009428\nEr P O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Er\n0.750000 0.250000 0.500000 Er\n0.250000 0.750000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.838278 0.663010 0.824732 O\n0.263546 0.588278 0.675268 O\n0.913010 0.588278 0.324732 O\n0.838278 0.013546 0.175268 O\n0.986454 0.161722 0.824732 O\n0.411722 0.086990 0.675268 O\n0.411722 0.736454 0.324732 O\n0.336990 0.161722 0.175268 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Er-O-P",
"density": 6.057410245219777,
"density_atomic": 0.08346533987636223,
"volume": 143.772253462044,
"volume_molar": 7.215139564423553,
"formula_full": "Er2 P2 O8",
"formula_reduced": "ErPO4",
"formula_anonymous": "ABC4",
"energy": -101.69847338999998,
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"updated_at": "2021-11-28T01:36:45.650000Z",
"spacegroup": 141
},
{
"id": "mp-1516725",
"created_at": "2022-09-04T14:45:16.463373Z",
"structure_string": "K1 Sr1 Sm1 Se1 O6\n1.0\n-0.000000 -4.106743 -4.106743\n4.106743 0.000000 -4.106743\n4.106743 -4.106743 -0.000000\nK Sr Sm Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n-0.000000 -0.000000 0.000000 Se\n0.776857 0.223143 0.223143 O\n0.223143 0.776857 0.776857 O\n0.776857 0.223143 0.776857 O\n0.223143 0.776857 0.223143 O\n0.776857 0.776857 0.223143 O\n0.223143 0.223143 0.776857 O\n",
"nsites": 10,
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"elements": [
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"Sr",
"Sm",
"Se",
"O"
],
"chemical_system": "K-O-Se-Sm-Sr",
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"density_atomic": 0.07219006413973236,
"volume": 138.5232181071875,
"volume_molar": 8.342063179696638,
"formula_full": "K1 Sr1 Sm1 Se1 O6",
"formula_reduced": "KSrSmSeO6",
"formula_anonymous": "ABCDE6",
"energy": -64.82936927,
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"spacegroup": 216
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{
"id": "mp-1211541",
"created_at": "2022-09-04T14:44:52.509931Z",
"structure_string": "Li24 Sm4 B12 O36\n1.0\n16.594935 0.000000 0.000000\n0.000000 6.789635 0.000000\n0.000000 1.983548 7.048731\nLi Sm B O\n24 4 12 36\ndirect\n0.966135 0.946150 0.193309 Li\n0.033865 0.053850 0.806691 Li\n0.466135 0.553850 0.806691 Li\n0.533865 0.446150 0.193309 Li\n0.554349 0.911241 0.637253 Li\n0.445651 0.088759 0.362747 Li\n0.054349 0.588759 0.362747 Li\n0.945651 0.411241 0.637253 Li\n0.469978 0.831322 0.043034 Li\n0.530022 0.168678 0.956966 Li\n0.969978 0.668678 0.956966 Li\n0.030022 0.331322 0.043034 Li\n0.706853 0.865189 0.790499 Li\n0.293147 0.134811 0.209501 Li\n0.206853 0.634811 0.209501 Li\n0.793147 0.365189 0.790499 Li\n0.796600 0.955035 0.060735 Li\n0.203400 0.044965 0.939265 Li\n0.296600 0.544965 0.939265 Li\n0.703400 0.455035 0.060735 Li\n0.995657 0.822925 0.574389 Li\n0.004343 0.177075 0.425611 Li\n0.495657 0.677075 0.425611 Li\n0.504343 0.322925 0.574389 Li\n0.689910 0.652624 0.422177 Sm\n0.310090 0.347376 0.577823 Sm\n0.189910 0.847376 0.577823 Sm\n0.810090 0.152624 0.422177 Sm\n0.881002 0.000704 0.790669 B\n0.118998 0.999296 0.209331 B\n0.381002 0.499296 0.209331 B\n0.618998 0.500704 0.790669 B\n0.615265 0.812535 0.059132 B\n0.384735 0.187465 0.940868 B\n0.115265 0.687465 0.940868 B\n0.884735 0.312535 0.059132 B\n0.865910 0.662107 0.418259 B\n0.134090 0.337893 0.581741 B\n0.365910 0.837893 0.581741 B\n0.634090 0.162107 0.418259 B\n0.947664 0.675257 0.414270 O\n0.052336 0.324743 0.585730 O\n0.447664 0.824743 0.585730 O\n0.552336 0.175257 0.414270 O\n0.697944 0.774564 0.076475 O\n0.302056 0.225436 0.923525 O\n0.197944 0.725436 0.923525 O\n0.802056 0.274564 0.076475 O\n0.816670 0.833275 0.351839 O\n0.183330 0.166725 0.648161 O\n0.316670 0.666725 0.648161 O\n0.683330 0.333275 0.351839 O\n0.568471 0.729767 0.220604 O\n0.431529 0.270233 0.779396 O\n0.068471 0.770233 0.779396 O\n0.931529 0.229767 0.220604 O\n0.413876 0.586113 0.034541 O\n0.586124 0.413887 0.965459 O\n0.913876 0.913887 0.965459 O\n0.086124 0.086113 0.034541 O\n0.579007 0.925278 0.894248 O\n0.420993 0.074722 0.105752 O\n0.079007 0.574722 0.105752 O\n0.920993 0.425278 0.894248 O\n0.427602 0.457162 0.374658 O\n0.572398 0.542838 0.625342 O\n0.927602 0.042838 0.625342 O\n0.072398 0.957162 0.374658 O\n0.672906 0.974885 0.498424 O\n0.327094 0.025115 0.501576 O\n0.172906 0.525115 0.501576 O\n0.827094 0.474885 0.498424 O\n0.200491 0.944675 0.232584 O\n0.799509 0.055325 0.767416 O\n0.700491 0.555325 0.767416 O\n0.299509 0.444675 0.232584 O\n",
"nsites": 76,
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"elements": [
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"B",
"O"
],
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"density": 3.081310031857016,
"density_atomic": 0.09569311054302777,
"volume": 794.2055553291593,
"volume_molar": 6.2931811139028495,
"formula_full": "Li24 Sm4 B12 O36",
"formula_reduced": "Li6Sm(BO3)3",
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"energy": -537.1317413099999,
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"updated_at": "2021-11-28T01:36:42.398000Z",
"spacegroup": 14
},
{
"id": "mp-558848",
"created_at": "2022-09-04T14:45:28.302825Z",
"structure_string": "Ba8 Mn4 Si8 Cl4 O28\n1.0\n0.000001 8.613074 -0.000009\n0.000000 -0.000009 8.613078\n11.026957 0.000001 0.000001\nBa Mn Si Cl O\n8 4 8 4 28\ndirect\n0.829474 0.329476 0.090018 Ba\n0.829476 0.329474 0.590017 Ba\n0.170526 0.670525 0.090018 Ba\n0.170524 0.670526 0.590017 Ba\n0.329475 0.170526 0.090018 Ba\n0.329474 0.170524 0.590018 Ba\n0.670525 0.829474 0.090017 Ba\n0.670525 0.829476 0.590017 Ba\n0.500004 0.499998 0.897524 Mn\n0.000000 0.000003 0.397527 Mn\n0.499997 0.500005 0.397530 Mn\n0.000001 0.000000 0.897529 Mn\n0.629429 0.129429 0.351079 Si\n0.629429 0.129429 0.851079 Si\n0.129429 0.370571 0.351079 Si\n0.129429 0.370570 0.851079 Si\n0.870571 0.629429 0.351079 Si\n0.870571 0.629429 0.851079 Si\n0.370571 0.870571 0.351079 Si\n0.370571 0.870571 0.851079 Si\n0.000000 0.000000 0.164612 Cl\n0.000000 0.000000 0.664613 Cl\n0.500000 0.500000 0.164615 Cl\n0.500000 0.500000 0.664613 Cl\n0.500000 0.000000 0.405752 O\n0.499999 0.000000 0.905752 O\n0.000000 0.500000 0.405751 O\n0.000000 0.499999 0.905752 O\n0.129490 0.370510 0.205244 O\n0.129491 0.370509 0.705243 O\n0.629491 0.129490 0.205244 O\n0.629490 0.129490 0.705244 O\n0.370509 0.870510 0.205244 O\n0.370509 0.870509 0.705244 O\n0.870509 0.629490 0.205244 O\n0.870509 0.629490 0.705244 O\n0.792049 0.079499 0.419424 O\n0.792050 0.079499 0.919425 O\n0.579499 0.292049 0.419425 O\n0.579499 0.292050 0.919423 O\n0.079499 0.207950 0.419423 O\n0.079498 0.207950 0.919425 O\n0.707950 0.579498 0.419424 O\n0.707949 0.579498 0.919424 O\n0.292049 0.420501 0.419425 O\n0.292050 0.420501 0.919423 O\n0.420502 0.707950 0.419425 O\n0.420502 0.707950 0.919423 O\n0.207951 0.920501 0.419423 O\n0.207950 0.920501 0.919425 O\n0.920502 0.792049 0.419424 O\n0.920500 0.792050 0.919426 O\n",
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],
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"density": 4.32948896949638,
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"volume": 818.035667151136,
"volume_molar": 9.473703719778172,
"formula_full": "Ba8 Mn4 Si8 Cl4 O28",
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"energy": -401.27295041,
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"spacegroup": 100
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{
"id": "mp-1046101",
"created_at": "2022-09-04T14:45:27.874875Z",
"structure_string": "Mg8 Ta8 Mn4 O32\n1.0\n5.232039 -0.001465 -0.032401\n-0.018451 11.558154 -3.547966\n-0.009164 -0.034571 10.180123\nMg Ta Mn O\n8 8 4 32\ndirect\n0.755847 0.207169 0.546066 Mg\n0.755845 0.707163 0.546056 Mg\n0.745220 0.434821 0.456201 Mg\n0.745230 0.934817 0.456201 Mg\n0.245222 0.292636 0.456162 Mg\n0.245221 0.792630 0.456152 Mg\n0.255787 0.065088 0.546190 Mg\n0.255794 0.565085 0.546185 Mg\n0.741234 0.140975 0.237963 Ta\n0.741255 0.640978 0.237946 Ta\n0.759814 0.022340 0.764374 Ta\n0.759845 0.522328 0.764366 Ta\n0.259815 0.358968 0.764293 Ta\n0.259811 0.858982 0.764278 Ta\n0.241305 0.477736 0.238066 Ta\n0.241306 0.977714 0.238059 Ta\n0.750407 0.827819 0.001206 Mn\n0.250349 0.172330 0.001199 Mn\n0.750369 0.327831 0.001258 Mn\n0.250520 0.672296 0.001064 Mn\n0.072134 0.090730 0.148839 O\n0.072146 0.590734 0.148825 O\n0.429059 0.016484 0.853569 O\n0.429074 0.516477 0.853560 O\n0.929056 0.409393 0.853586 O\n0.929053 0.909399 0.853579 O\n0.572029 0.483466 0.148691 O\n0.572023 0.983465 0.148688 O\n0.594063 0.216317 0.123409 O\n0.594062 0.716315 0.123397 O\n0.906735 0.154946 0.878963 O\n0.906753 0.654938 0.878958 O\n0.406685 0.283653 0.878959 O\n0.406682 0.783652 0.878938 O\n0.094037 0.345231 0.123440 O\n0.094048 0.845219 0.123422 O\n0.453846 0.145906 0.375873 O\n0.453844 0.645902 0.375865 O\n0.047218 0.458415 0.626418 O\n0.047215 0.958414 0.626420 O\n0.953810 0.041562 0.375955 O\n0.953807 0.541564 0.375956 O\n0.547182 0.353908 0.626393 O\n0.547182 0.853908 0.626387 O\n0.379695 0.419542 0.385467 O\n0.379702 0.919542 0.385474 O\n0.121268 0.227253 0.616846 O\n0.121267 0.727253 0.616843 O\n0.621295 0.080347 0.616863 O\n0.621299 0.580348 0.616870 O\n0.879711 0.272662 0.385468 O\n0.879705 0.772659 0.385463 O\n",
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],
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"volume": 614.9741311894633,
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"formula_full": "Mg8 Ta8 Mn4 O32",
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{
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