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{
"id": "jvasp-53181",
"created_at": "2022-09-04T14:38:08.069308Z",
"updated_at": "2022-09-04T14:38:08.069342Z",
"structure_string": "Mg6 B2 H4 O10 F2\n1.0\n0.000000 8.985238 0.016138\n3.140403 0.000000 0.000000\n0.000000 -4.452039 -7.824499\nMg B H O F\n6 2 4 10 2\ndirect\n0.972565 0.500000 0.341679 Mg\n0.665224 0.500000 0.625470 Mg\n0.629347 0.000000 0.967716 Mg\n0.374258 0.500000 0.031966 Mg\n0.348672 0.000000 0.376730 Mg\n0.038311 0.000000 0.660193 Mg\n0.672717 0.000000 0.334414 B\n0.338553 0.500000 0.668676 B\n0.134428 0.000000 0.964063 H\n0.014166 0.000000 0.168175 H\n0.853541 0.500000 0.002039 H\n0.177243 0.500000 0.159078 H\n0.849781 0.000000 0.399561 O\n0.609623 0.000000 0.448890 O\n0.802728 0.500000 0.076014 O\n0.562122 0.000000 0.158309 O\n0.301487 0.500000 0.210781 O\n0.449899 0.500000 0.845410 O\n0.206080 0.000000 0.911051 O\n0.406888 0.500000 0.559357 O\n0.161231 0.500000 0.602445 O\n0.091161 0.000000 0.291587 O\n0.911671 0.500000 0.697799 F\n0.708306 0.000000 0.788593 F\n",
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"formula_full": "Mg6 B2 H4 O10 F2",
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{
"id": "jvasp-33800",
"created_at": "2022-09-04T14:38:08.096223Z",
"updated_at": "2022-09-04T14:38:08.096249Z",
"structure_string": "B1 H6 C1 N3 F4\n1.0\n5.119907 -0.125189 -0.125387\n-0.133231 5.119703 -0.125387\n-0.133231 -0.133441 5.119498\nB H C N F\n1 6 1 3 4\ndirect\n0.421270 0.421269 0.421270 B\n0.744384 0.979407 0.297426 H\n0.979411 0.744382 0.297426 H\n0.297427 0.979405 0.744382 H\n0.979411 0.297425 0.744382 H\n0.297427 0.744384 0.979406 H\n0.744384 0.297428 0.979406 H\n0.008719 0.008719 0.008721 C\n0.905145 0.905143 0.217278 N\n0.905145 0.217278 0.905143 N\n0.217280 0.905143 0.905143 N\n0.465992 0.465992 0.154736 F\n0.465991 0.154736 0.465990 F\n0.154737 0.465992 0.465990 F\n0.587285 0.587286 0.587284 F\n",
"nsites": 15,
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"elements": [
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"density": 1.8210914186049834,
"density_atomic": 0.1119959245236072,
"volume": 133.93344502315534,
"volume_molar": 5.377107056007753,
"formula_full": "B1 H6 C1 N3 F4",
"formula_reduced": "BH6CN3F4",
"formula_anonymous": "ABC3D4E6",
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"spacegroup": 160
},
{
"id": "jvasp-46828",
"created_at": "2022-09-04T14:38:08.249378Z",
"updated_at": "2022-09-04T14:38:08.249392Z",
"structure_string": "Na6 Sr2 P2 C2 O14\n1.0\n0.000000 5.181298 -0.034879\n7.187751 0.000000 0.000000\n0.000000 -0.010732 -9.416352\nNa Sr P C O\n6 2 2 2 14\ndirect\n0.236735 0.750000 0.080319 Na\n0.760153 -0.001053 0.239969 Na\n0.760153 0.501053 0.239969 Na\n0.239848 0.498947 0.760031 Na\n0.239848 0.001053 0.760031 Na\n0.763265 0.250000 0.919681 Na\n0.238056 0.250000 0.383882 Sr\n0.761945 0.750000 0.616118 Sr\n0.701116 0.250000 0.607464 P\n0.298885 0.750000 0.392536 P\n0.261864 0.250000 0.064538 C\n0.738137 0.750000 0.935462 C\n0.528347 0.750000 0.859506 O\n0.815565 0.076639 0.681962 O\n0.815565 0.423361 0.681962 O\n0.403183 0.250000 0.625724 O\n0.243003 0.750000 0.556731 O\n0.756998 0.250000 0.443269 O\n0.721075 0.750000 0.072887 O\n0.184436 0.576639 0.318038 O\n0.184436 0.923361 0.318038 O\n0.471654 0.250000 0.140494 O\n0.035792 0.250000 0.125685 O\n0.964209 0.750000 0.874315 O\n0.596818 0.750000 0.374276 O\n0.278926 0.250000 0.927112 O\n",
"nsites": 26,
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"elements": [
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"O"
],
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"density": 2.950641972976646,
"density_atomic": 0.07414053850497547,
"volume": 350.6853406285304,
"volume_molar": 8.122601860513681,
"formula_full": "Na6 Sr2 P2 C2 O14",
"formula_reduced": "Na3SrPCO7",
"formula_anonymous": "ABCD3E7",
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"spacegroup": 11
},
{
"id": "jvasp-28506",
"created_at": "2022-09-04T14:36:04.523975Z",
"updated_at": "2022-09-04T14:36:04.524000Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.350600 0.000000 -0.000000\n-1.675299 2.901688 -0.000029\n-0.000000 -0.000282 29.702367\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.333330 0.666660 0.408286 Te\n0.333302 0.666603 0.280340 Te\n0.666649 0.333298 0.344346 Mo\n0.333312 0.666625 0.117276 W\n0.333352 0.666703 0.579359 W\n0.666690 0.333380 0.522963 Se\n0.666676 0.333350 0.635658 Se\n0.666653 0.333303 0.066010 S\n0.666642 0.333284 0.168603 S\n",
"nsites": 9,
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"elements": [
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"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.410212965818441,
"density_atomic": 0.0311657908421945,
"volume": 288.7781685236477,
"volume_molar": 19.322919769604535,
"formula_full": "Te2 Mo1 W2 Se2 S2",
"formula_reduced": "Te2MoW2(SeS)2",
"formula_anonymous": "AB2C2D2E2",
"energy_above_hull": 3.92600424074074,
"spacegroup": 156
},
{
"id": "jvasp-24983",
"created_at": "2022-09-04T14:38:08.425036Z",
"updated_at": "2022-09-04T14:38:08.425055Z",
"structure_string": "Ba4 Ho2 B4 Cl2 O12\n1.0\n0.000000 6.450659 0.035430\n5.335652 0.000000 0.000000\n0.000000 -1.238916 -11.230040\nBa Ho B Cl O\n4 2 4 2 12\ndirect\n0.908359 0.250000 0.294846 Ba\n0.658772 0.250000 0.925542 Ba\n0.341228 0.750000 0.074458 Ba\n0.091641 0.750000 0.705154 Ba\n0.652332 0.250000 0.586072 Ho\n0.347667 0.750000 0.413928 Ho\n0.789661 0.750000 0.427623 B\n0.623003 0.750000 0.773085 B\n0.376997 0.250000 0.226915 B\n0.210339 0.250000 0.572377 B\n0.149002 0.250000 0.912801 Cl\n0.850998 0.750000 0.087199 Cl\n0.707843 0.972223 0.736124 O\n0.292157 0.472224 0.263876 O\n0.674529 0.530758 0.435040 O\n0.325470 0.469241 0.564960 O\n0.475761 0.750000 0.852745 O\n0.674529 0.969241 0.435040 O\n0.325470 0.030758 0.564960 O\n0.524238 0.250000 0.147255 O\n0.993247 0.750000 0.407121 O\n0.292157 0.027776 0.263876 O\n0.006753 0.250000 0.592879 O\n0.707843 0.527776 0.736124 O\n",
"nsites": 24,
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"elements": [
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"Ho",
"B",
"Cl",
"O"
],
"chemical_system": "B-Ba-Cl-Ho-O",
"density": 5.09532540005732,
"density_atomic": 0.06213003418798184,
"volume": 386.28660540223,
"volume_molar": 9.692801297645024,
"formula_full": "Ba4 Ho2 B4 Cl2 O12",
"formula_reduced": "Ba2HoB2ClO6",
"formula_anonymous": "ABC2D2E6",
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"spacegroup": 11
},
{
"id": "jvasp-97546",
"created_at": "2022-09-04T14:36:04.419386Z",
"updated_at": "2022-09-04T14:36:04.419405Z",
"structure_string": "Cu2 H40 Se4 N4 O28\n1.0\n6.177943 0.000000 -1.728858\n0.000000 12.439054 0.000000\n-0.041080 0.000000 9.195583\nCu H Se N O\n2 40 4 4 28\ndirect\n0.500000 0.500000 -0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.384803 0.629953 0.730076 H\n0.615196 0.129954 0.769923 H\n0.884277 0.419092 0.682315 H\n0.115723 0.919092 0.817685 H\n0.115723 0.580908 0.317685 H\n0.884277 0.080908 0.182315 H\n0.896947 0.293091 0.755963 H\n0.103052 0.793091 0.744036 H\n0.103052 0.706909 0.244036 H\n0.896947 0.206909 0.255963 H\n0.705878 0.323803 0.592836 H\n0.294121 0.823803 0.907163 H\n0.294121 0.676197 0.407163 H\n0.705878 0.176197 0.092837 H\n0.037002 0.812453 0.908354 H\n0.037002 0.687546 0.408354 H\n0.962997 0.187547 0.091645 H\n0.384803 0.870046 0.230077 H\n0.615196 0.370046 0.269923 H\n0.962997 0.312453 0.591645 H\n0.176110 0.593806 0.778316 H\n0.181305 0.449107 0.098672 H\n0.818694 0.949107 0.401328 H\n0.818694 0.550893 0.901327 H\n0.823889 0.093806 0.721683 H\n0.181305 0.050893 0.598672 H\n0.188384 0.359809 0.979056 H\n0.811616 0.859809 0.520943 H\n0.188384 0.140191 0.479056 H\n0.509281 0.317430 0.871615 H\n0.811616 0.640191 0.020944 H\n0.490718 0.682570 0.128384 H\n0.509281 0.182570 0.371615 H\n0.442190 0.409291 0.742774 H\n0.557809 0.909291 0.757225 H\n0.557809 0.590708 0.257226 H\n0.442190 0.090709 0.242774 H\n0.823889 0.406194 0.221683 H\n0.176110 0.906194 0.278317 H\n0.490718 0.817430 0.628384 H\n0.247325 0.130978 0.925982 Se\n0.247325 0.369022 0.425982 Se\n0.752674 0.869022 0.074018 Se\n0.752674 0.630978 0.574018 Se\n0.136863 0.662522 0.342623 N\n0.863136 0.162522 0.157376 N\n0.863136 0.337477 0.657376 N\n0.136863 0.837477 0.842623 N\n0.323992 0.876907 0.317311 O\n0.676007 0.376907 0.182689 O\n0.541132 0.107561 0.345530 O\n0.458867 0.607561 0.154470 O\n0.458867 0.892439 0.654470 O\n0.541132 0.392439 0.845529 O\n0.211113 0.061474 0.498909 O\n0.788887 0.561474 0.001090 O\n0.788887 0.938526 0.501090 O\n0.211113 0.438526 -0.001091 O\n0.290611 0.050662 0.076170 O\n0.709388 0.550662 0.423830 O\n0.709388 0.949338 0.923829 O\n0.290611 0.449338 0.576170 O\n0.915256 0.733960 0.554189 O\n0.915256 0.766039 0.054189 O\n0.084743 0.266039 0.445810 O\n0.117282 0.061074 0.770887 O\n0.882717 0.561074 0.729112 O\n0.882717 0.938926 0.229112 O\n0.117282 0.438926 0.270887 O\n0.479910 0.183784 0.906529 O\n0.520090 0.683784 0.593470 O\n0.520090 0.816215 0.093471 O\n0.479910 0.316216 0.406529 O\n0.323992 0.623093 0.817310 O\n0.084743 0.233960 0.945810 O\n0.676007 0.123093 0.682689 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
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],
"chemical_system": "Cu-H-N-O-Se",
"density": 2.3228075153812164,
"density_atomic": 0.1105165609963131,
"volume": 705.7765758979971,
"volume_molar": 5.4490844681648225,
"formula_full": "Cu2 H40 Se4 N4 O28",
"formula_reduced": "CuH20Se2(NO7)2",
"formula_anonymous": "AB2C2D14E20",
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"spacegroup": 14
},
{
"id": "jvasp-45927",
"created_at": "2022-09-04T14:38:09.289241Z",
"updated_at": "2022-09-04T14:38:09.289264Z",
"structure_string": "Li4 Mn1 Cr3 P4 O16\n1.0\n0.000000 4.733118 0.003197\n6.249272 0.000000 0.000000\n0.000000 -0.122726 -10.151600\nLi Mn Cr P O\n4 1 3 4 16\ndirect\n0.994202 0.253285 0.004575 Li\n0.994202 0.746714 0.004575 Li\n0.503149 0.747497 0.498301 Li\n0.503149 0.252502 0.498301 Li\n0.964896 0.500000 0.716535 Mn\n0.553893 0.500000 0.215130 Cr\n0.437514 0.000000 0.786568 Cr\n0.056254 0.000000 0.286227 Cr\n0.088079 0.500000 0.402798 P\n0.419270 0.500000 0.909506 P\n0.577371 0.000000 0.095243 P\n0.915141 0.000000 0.592890 P\n0.216317 0.699357 0.333479 O\n0.241864 0.000000 0.601594 O\n0.250647 0.000000 0.101972 O\n0.283504 0.303450 0.838026 O\n0.283504 0.696549 0.838026 O\n0.300201 0.500000 0.052270 O\n0.684651 0.000000 0.950458 O\n0.782566 0.201432 0.658044 O\n0.713019 0.199428 0.162430 O\n0.743809 0.500000 0.908373 O\n0.761025 0.500000 0.398691 O\n0.782566 0.798568 0.658044 O\n0.216317 0.300643 0.333479 O\n0.806984 0.000000 0.446767 O\n0.713019 0.800571 0.162430 O\n0.212880 0.500000 0.545265 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.4208521766923967,
"density_atomic": 0.09325031788962523,
"volume": 300.26707290308553,
"volume_molar": 6.4580377807698675,
"formula_full": "Li4 Mn1 Cr3 P4 O16",
"formula_reduced": "Li4MnCr3(PO4)4",
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},
{
"id": "jvasp-53178",
"created_at": "2022-09-04T14:38:09.969286Z",
"updated_at": "2022-09-04T14:38:09.969309Z",
"structure_string": "Cu1 As2 Pb6 Cl7 O6\n1.0\n7.830317 -0.029042 1.988271\n1.539491 7.677543 1.988271\n-0.035578 -0.029041 8.078727\nCu As Pb Cl O\n1 2 6 7 6\ndirect\n0.625779 0.625779 0.625780 Cu\n0.241616 0.241616 0.241616 As\n0.764338 0.764338 0.764338 As\n0.123410 0.826977 0.359807 Pb\n0.163108 0.633986 0.880636 Pb\n0.359807 0.123410 0.826977 Pb\n0.633986 0.880636 0.163108 Pb\n0.826977 0.359807 0.123410 Pb\n0.880636 0.163108 0.633986 Pb\n0.832191 0.548702 0.383680 Cl\n0.548702 0.383680 0.832191 Cl\n0.635623 0.149517 0.447787 Cl\n0.149517 0.447787 0.635623 Cl\n0.447787 0.635623 0.149517 Cl\n0.001666 0.001666 0.001666 Cl\n0.383680 0.832191 0.548702 Cl\n0.854692 0.646509 0.951987 O\n0.064810 0.129596 0.361247 O\n0.129596 0.361247 0.064810 O\n0.361247 0.064810 0.129596 O\n0.646508 0.951987 0.854693 O\n0.951987 0.854692 0.646509 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 6.14081162911141,
"density_atomic": 0.04517980411825449,
"volume": 486.94323557527554,
"volume_molar": 13.32927593983704,
"formula_full": "Cu1 As2 Pb6 Cl7 O6",
"formula_reduced": "CuAs2Pb6Cl7O6",
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},
{
"id": "jvasp-44769",
"created_at": "2022-09-04T14:38:12.249540Z",
"updated_at": "2022-09-04T14:38:12.249563Z",
"structure_string": "Li4 Ti3 Cr3 W2 O16\n1.0\n-5.904245 -0.000313 0.000236\n2.951777 5.082692 -0.018585\n-0.000267 -0.151382 -9.656281\nLi Ti Cr W O\n4 3 3 2 16\ndirect\n0.665953 0.331932 0.899900 Li\n0.997289 0.994588 0.991080 Li\n0.994767 0.989530 0.495086 Li\n0.333706 0.667434 0.404040 Li\n0.340119 0.175961 0.217436 Ti\n0.835820 0.175968 0.217436 Ti\n0.169706 0.339432 0.716496 Ti\n0.170278 0.830642 0.712324 Cr\n0.660345 0.830642 0.712323 Cr\n0.830299 0.660622 0.210971 Cr\n0.666277 0.332575 0.487996 W\n0.336176 0.672372 0.986519 W\n0.165924 0.331868 0.099219 O\n0.166206 0.834457 0.093361 O\n0.330343 0.660714 0.604646 O\n0.482455 0.519845 0.843322 O\n0.037363 0.519842 0.843321 O\n0.830892 0.661802 0.596588 O\n0.965385 0.488095 0.341728 O\n0.516907 0.033837 0.341919 O\n0.835257 0.167444 0.597369 O\n0.000368 0.000756 0.808108 O\n0.999604 0.999233 0.311312 O\n0.663453 0.326931 0.104058 O\n0.481735 0.963487 0.838816 O\n0.332174 0.167448 0.597372 O\n0.522685 0.488091 0.341729 O\n0.668232 0.834459 0.093359 O\n",
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"elements": [
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],
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"volume": 289.7873516682483,
"volume_molar": 6.232643650763613,
"formula_full": "Li4 Ti3 Cr3 W2 O16",
"formula_reduced": "Li4Ti3Cr3(WO8)2",
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},
{
"id": "jvasp-42949",
"created_at": "2022-09-04T14:38:12.306960Z",
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{
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"structure_string": "K1 P1 H2 S1 O3\n1.0\n3.069850 3.158346 -1.073918\n-3.069850 3.158346 1.073918\n-0.010184 0.000000 5.872523\nK P H S O\n1 1 2 1 3\ndirect\n0.156526 0.843475 0.392715 K\n0.654724 0.345278 0.889854 P\n0.167395 0.204020 0.807348 H\n0.795981 0.832606 0.807348 H\n0.608190 0.391811 0.206328 S\n0.896712 0.103289 0.905434 O\n0.346738 0.260431 0.724490 O\n0.739571 0.653263 0.724490 O\n",
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}