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{
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"results": [
{
"id": "mp-1238493",
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"structure_string": "Mo2 H16 N4 O10 F4\n1.0\n6.631231 0.000000 0.000000\n0.375875 7.457916 0.000000\n2.771996 1.078799 8.263679\nMo H N O F\n2 16 4 10 4\ndirect\n0.190397 0.264439 0.734015 Mo\n0.809603 0.735561 0.265985 Mo\n0.305478 0.726837 0.460111 H\n0.694522 0.273163 0.539889 H\n0.168427 0.835130 0.621528 H\n0.831573 0.164870 0.378472 H\n0.350170 0.652755 0.076447 H\n0.649830 0.347245 0.923553 H\n0.076681 0.629924 0.599122 H\n0.923319 0.370076 0.400878 H\n0.534126 0.351478 0.971880 H\n0.465874 0.648522 0.028120 H\n0.428595 0.118195 0.216662 H\n0.571405 0.881805 0.783338 H\n0.516289 0.377257 0.387364 H\n0.483711 0.622743 0.612636 H\n0.170027 0.269294 0.033841 H\n0.829973 0.730706 0.966159 H\n0.210767 0.708135 0.581615 N\n0.789233 0.291865 0.418385 N\n0.299253 0.183640 0.188877 N\n0.700747 0.816360 0.811123 N\n0.097841 0.057507 0.650940 O\n0.902159 0.942493 0.349060 O\n0.041680 0.041566 0.828708 O\n0.958320 0.958434 0.171292 O\n0.116438 0.327612 0.944937 O\n0.883562 0.672388 0.055063 O\n0.324101 0.605470 0.678171 O\n0.675899 0.394530 0.321829 O\n0.457413 0.212221 0.708209 O\n0.542587 0.787779 0.291791 O\n0.294498 0.353123 0.482814 F\n0.705502 0.646877 0.517186 F\n0.960114 0.430169 0.701154 F\n0.039886 0.569831 0.298846 F\n",
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"elements": [
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],
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"formula_full": "Mo2 H16 N4 O10 F4",
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"energy": -195.69991,
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"band_gap": 1.6749999999999998,
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"updated_at": "2021-11-28T01:37:54.367000Z",
"spacegroup": 2
},
{
"id": "mp-1016927",
"created_at": "2022-09-04T14:42:44.286081Z",
"structure_string": "Ti1 Zn1 O3\n1.0\n3.843088 0.000000 0.000000\n0.000000 3.843088 0.000000\n0.000000 0.000000 3.843088\nTi Zn O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Zn",
"O"
],
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"density": 4.71816371378167,
"density_atomic": 0.0880904881963037,
"volume": 56.759817119617246,
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"formula_full": "Ti1 Zn1 O3",
"formula_reduced": "TiZnO3",
"formula_anonymous": "ABC3",
"energy": -35.41949484,
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"updated_at": "2021-11-28T01:36:06.359000Z",
"spacegroup": 221
},
{
"id": "mp-697721",
"created_at": "2022-09-04T14:40:17.655133Z",
"structure_string": "H32 C8 N4 Cl4\n1.0\n-3.671026 5.062684 7.329608\n3.671026 -5.062684 7.329608\n3.671026 5.062684 -7.329608\nH C N Cl\n32 8 4 4\ndirect\n0.355948 0.780586 0.424639 H\n0.644052 0.219414 0.575361 H\n0.144052 0.068691 0.924639 H\n0.855948 0.931309 0.075361 H\n0.280820 0.531463 0.250643 H\n0.719180 0.468537 0.749357 H\n0.219180 0.969823 0.750643 H\n0.780820 0.030177 0.249357 H\n0.570035 0.638582 0.485878 H\n0.847295 0.361418 0.931452 H\n0.929965 0.915843 0.568548 H\n0.652705 0.084157 0.014122 H\n0.429965 0.361418 0.514122 H\n0.152705 0.638582 0.068548 H\n0.070035 0.084157 0.431452 H\n0.347295 0.915843 0.985878 H\n0.510445 0.444407 0.190569 H\n0.746162 0.555593 0.066038 H\n0.989555 0.680124 0.433962 H\n0.753838 0.319876 0.309431 H\n0.489555 0.555593 0.809431 H\n0.253838 0.444407 0.933962 H\n0.010445 0.319876 0.566038 H\n0.246162 0.680124 0.690569 H\n0.587976 0.705976 0.361158 H\n0.655182 0.294024 0.882000 H\n0.912024 0.773182 0.618000 H\n0.844818 0.226818 0.138842 H\n0.412024 0.294024 0.638842 H\n0.344818 0.705976 0.118000 H\n0.087976 0.226818 0.382000 H\n0.155182 0.773182 0.861158 H\n0.516534 0.603108 0.333324 C\n0.730216 0.396892 0.913427 C\n0.983466 0.816790 0.586573 C\n0.769784 0.183210 0.166676 C\n0.483466 0.396892 0.666676 C\n0.269784 0.603108 0.086573 C\n0.016534 0.183210 0.413427 C\n0.230216 0.816790 0.833324 C\n0.351480 0.632429 0.280948 N\n0.648520 0.367571 0.719052 N\n0.148520 0.929468 0.780948 N\n0.851480 0.070532 0.219052 N\n0.355644 0.058840 0.703196 Cl\n0.644356 0.941160 0.296804 Cl\n0.144356 0.347551 0.203196 Cl\n0.855644 0.652449 0.796804 Cl\n",
"nsites": 48,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N",
"density": 0.9940205918115725,
"density_atomic": 0.08809113720998106,
"volume": 544.8902298262238,
"volume_molar": 6.836261797421397,
"formula_full": "H32 C8 N4 Cl4",
"formula_reduced": "H8C2NCl",
"formula_anonymous": "ABC2D8",
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"updated_at": "2021-11-28T01:34:51.542000Z",
"spacegroup": 72
},
{
"id": "mp-1520134",
"created_at": "2022-09-04T14:41:06.844703Z",
"structure_string": "Pr1 Mg1 Ni4 O12\n1.0\n0.000000 -3.547591 -3.731496\n0.000000 -3.547591 3.731496\n-7.717801 0.000000 0.000000\nPr Mg Ni O\n1 1 4 12\ndirect\n0.033706 0.966294 0.500000 Pr\n0.482657 0.517343 0.000000 Mg\n0.502343 0.003430 0.237572 Ni\n0.502343 0.003430 0.762428 Ni\n0.996570 0.497657 0.762428 Ni\n0.996570 0.497657 0.237572 Ni\n0.184052 0.184985 0.237433 O\n0.815015 0.815948 0.237433 O\n0.815015 0.815948 0.762567 O\n0.184052 0.184985 0.762567 O\n0.306817 0.693183 0.305809 O\n0.679608 0.320392 0.175066 O\n0.679608 0.320392 0.824934 O\n0.306817 0.693183 0.694191 O\n0.449411 0.902161 0.000000 O\n0.548559 0.061683 0.500000 O\n0.097839 0.550589 0.000000 O\n0.938317 0.451441 0.500000 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Mg-Ni-O-Pr",
"density": 4.810778241630064,
"density_atomic": 0.08809117610370851,
"volume": 204.3337459680281,
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"formula_full": "Pr1 Mg1 Ni4 O12",
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"formula_anonymous": "ABC4D12",
"energy": -107.83719251,
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"updated_at": "2021-11-28T01:35:12.590000Z",
"spacegroup": 38
},
{
"id": "mp-1177577",
"created_at": "2022-09-04T14:46:37.246403Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.617992 0.000000 0.000000\n-0.118569 8.791155 0.000000\n-0.347921 -0.022688 11.986829\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.065036 0.486233 0.347695 Li\n0.078887 0.914073 0.690077 Li\n0.180481 0.220557 0.177912 Li\n0.321006 0.722415 0.322736 Li\n0.418796 0.413309 0.809702 Li\n0.435535 0.988983 0.153887 Li\n0.563864 0.015158 0.847089 Li\n0.580623 0.585358 0.191212 Li\n0.679935 0.277009 0.677886 Li\n0.820639 0.778906 0.822591 Li\n0.921154 0.085363 0.309844 Li\n0.935179 0.513136 0.651964 Li\n0.252441 0.035701 0.391977 Mn\n0.748080 0.964775 0.608190 Mn\n0.752075 0.463363 0.891128 Mn\n0.751638 0.027815 0.106815 Mn\n0.244219 0.971986 0.895258 V\n0.245825 0.534840 0.108130 V\n0.254109 0.472171 0.606205 V\n0.745212 0.527261 0.394687 V\n0.043219 0.750391 0.489676 P\n0.113821 0.617700 0.846170 P\n0.116431 0.887238 0.147871 P\n0.384334 0.117838 0.651938 P\n0.385418 0.389191 0.353595 P\n0.456031 0.252584 0.010597 P\n0.543212 0.751145 0.989360 P\n0.616382 0.610660 0.648854 P\n0.615570 0.881855 0.349171 P\n0.883951 0.110608 0.851466 P\n0.883633 0.381118 0.149475 P\n0.956909 0.249797 0.509941 P\n0.051164 0.107151 0.895329 O\n0.044944 0.129884 0.445671 O\n0.054900 0.335191 0.601202 O\n0.055841 0.420104 0.187243 O\n0.101476 0.637268 0.581278 O\n0.125075 0.794136 0.829581 O\n0.139194 0.579468 0.969512 O\n0.130819 0.006049 0.248400 O\n0.176233 0.730302 0.188146 O\n0.188788 0.821216 0.434107 O\n0.229832 0.529079 0.776244 O\n0.236800 0.950062 0.062708 O\n0.266088 0.448786 0.437749 O\n0.267581 0.028641 0.723308 O\n0.311090 0.324172 0.065012 O\n0.326890 0.230015 0.312336 O\n0.362295 0.080283 0.527436 O\n0.372417 0.506067 0.254064 O\n0.372465 0.294251 0.668890 O\n0.399367 0.139977 0.917659 O\n0.445722 0.836252 0.900120 O\n0.446206 0.917451 0.309179 O\n0.448697 0.604937 0.605396 O\n0.451510 0.632635 0.056075 O\n0.546180 0.374543 0.946529 O\n0.553006 0.391577 0.397807 O\n0.554179 0.081688 0.690961 O\n0.549583 0.170409 0.103125 O\n0.601790 0.864305 0.084452 O\n0.628422 0.705389 0.331305 O\n0.629870 0.492035 0.749002 O\n0.636325 0.918212 0.473987 O\n0.672575 0.769734 0.689438 O\n0.686494 0.681331 0.935158 O\n0.732874 0.972823 0.279830 O\n0.734726 0.550784 0.563934 O\n0.763352 0.048969 0.935407 O\n0.769658 0.468548 0.221569 O\n0.811257 0.179775 0.565611 O\n0.829081 0.268223 0.809959 O\n0.870981 0.992671 0.750068 O\n0.862194 0.419325 0.025341 O\n0.875253 0.203086 0.165943 O\n0.899358 0.363067 0.418049 O\n0.942380 0.580282 0.807614 O\n0.945788 0.664535 0.398362 O\n0.954745 0.870185 0.553819 O\n0.950887 0.886588 0.102989 O\n",
"nsites": 80,
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"density_atomic": 0.08809142861815365,
"volume": 908.1473788644382,
"volume_molar": 6.83623918293337,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"energy": -609.36228899,
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"spacegroup": 1
},
{
"id": "mp-756025",
"created_at": "2022-09-04T14:46:30.560687Z",
"structure_string": "Li4 Ti3 Nb3 V2 O16\n1.0\n3.006619 5.275274 0.000000\n-3.006619 5.275274 0.000000\n0.000000 0.059033 10.020023\nLi Ti Nb V O\n4 3 3 2 16\ndirect\n0.668081 0.668081 0.898890 Li\n0.007136 0.007136 0.996322 Li\n0.004162 0.004162 0.497658 Li\n0.331640 0.331640 0.388678 Li\n0.832038 0.336044 0.216165 Ti\n0.336044 0.832038 0.216165 Ti\n0.162832 0.162832 0.718241 Ti\n0.831307 0.831307 0.213817 Nb\n0.644157 0.188192 0.711474 Nb\n0.188192 0.644157 0.711474 Nb\n0.669158 0.669158 0.483938 V\n0.332395 0.332395 0.990450 V\n0.841757 0.319199 0.606271 O\n0.518646 0.518646 0.328167 O\n0.664574 0.664574 0.106033 O\n0.002119 0.002119 0.316625 O\n0.004168 0.004168 0.814737 O\n0.319199 0.841757 0.606271 O\n0.966242 0.511934 0.331420 O\n0.511934 0.966242 0.331420 O\n0.156250 0.156250 0.109434 O\n0.843212 0.843212 0.599982 O\n0.479118 0.038406 0.830385 O\n0.038406 0.479118 0.830385 O\n0.314898 0.314898 0.595037 O\n0.685112 0.159671 0.104591 O\n0.488432 0.488432 0.848975 O\n0.159671 0.685112 0.104591 O\n",
"nsites": 28,
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"elements": [
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"density": 4.221001456314195,
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"volume": 317.84993992766,
"volume_molar": 6.836203852863973,
"formula_full": "Li4 Ti3 Nb3 V2 O16",
"formula_reduced": "Li4Ti3Nb3V2O16",
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"energy": -238.90343822,
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"spacegroup": 8
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{
"id": "mp-19500",
"created_at": "2022-09-04T14:45:16.772176Z",
"structure_string": "Ba2 Cr20 O30\n1.0\n5.225933 -5.865648 0.000000\n5.225933 5.865648 0.000000\n0.000000 0.000000 9.628392\nBa Cr O\n2 20 30\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.418207 0.906617 0.114744 Cr\n0.081793 0.593383 0.614744 Cr\n0.406617 0.918207 0.385256 Cr\n0.093383 0.581793 0.885256 Cr\n0.581793 0.093383 0.885256 Cr\n0.918207 0.406617 0.385256 Cr\n0.593383 0.081793 0.614744 Cr\n0.906617 0.418207 0.114744 Cr\n0.788500 0.042881 0.143291 Cr\n0.711500 0.457119 0.643291 Cr\n0.542881 0.288500 0.356709 Cr\n0.957119 0.211500 0.856709 Cr\n0.211500 0.957119 0.856709 Cr\n0.288500 0.542881 0.356709 Cr\n0.457119 0.711500 0.643291 Cr\n0.042881 0.788500 0.143291 Cr\n0.816692 0.816692 0.865262 Cr\n0.683308 0.683308 0.365262 Cr\n0.316692 0.316692 0.634738 Cr\n0.183308 0.183308 0.134738 Cr\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.144904 0.144904 0.739793 O\n0.355096 0.355096 0.239793 O\n0.644904 0.644904 0.760207 O\n0.855096 0.855096 0.260207 O\n0.222507 0.958740 0.240321 O\n0.277493 0.541260 0.740321 O\n0.458740 0.722507 0.259679 O\n0.041260 0.777493 0.759679 O\n0.777493 0.041260 0.759679 O\n0.722507 0.458740 0.259679 O\n0.541260 0.277493 0.740321 O\n0.958740 0.222507 0.240321 O\n0.564690 0.064690 0.250000 O\n0.935310 0.435310 0.750000 O\n0.435310 0.935310 0.750000 O\n0.064690 0.564690 0.250000 O\n0.364741 0.103644 0.994563 O\n0.135259 0.396356 0.494563 O\n0.603644 0.864741 0.505437 O\n0.896356 0.635259 0.005437 O\n0.756198 0.243802 0.000000 O\n0.743802 0.256198 0.500000 O\n0.243802 0.756198 0.000000 O\n0.256198 0.743802 0.500000 O\n0.103644 0.364741 0.994563 O\n0.396356 0.135259 0.494563 O\n0.864741 0.603644 0.505437 O\n0.635259 0.896356 0.005437 O\n",
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"formula_full": "Ba2 Cr20 O30",
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{
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"structure_string": "Ga2 Cu2 O4\n1.0\n1.506702 -2.609684 0.000000\n1.506702 2.609684 0.000000\n0.000000 0.000000 11.547924\nGa Cu O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.250000 Cu\n0.333333 0.666667 0.411862 O\n0.666667 0.333333 0.911862 O\n0.333333 0.666667 0.088138 O\n0.666667 0.333333 0.588138 O\n",
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],
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"formula_full": "Ga2 Cu2 O4",
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},
{
"id": "mp-756775",
"created_at": "2022-09-04T14:44:17.697821Z",
"structure_string": "Li8 Cr2 Ga6 O16\n1.0\n5.552411 0.092987 -0.002974\n0.105649 6.514956 5.040985\n-0.112373 -6.496678 5.017833\nLi Cr Ga O\n8 2 6 16\ndirect\n0.080019 0.807814 0.183147 Li\n0.080106 0.307806 0.683204 Li\n0.417956 0.309246 0.186956 Li\n0.418122 0.809275 0.687024 Li\n0.580073 0.930790 0.059535 Li\n0.580020 0.430902 0.559660 Li\n0.917346 0.438016 0.057815 Li\n0.917319 0.938059 0.557851 Li\n0.913736 0.186261 0.304901 Cr\n0.914224 0.686255 0.804758 Cr\n0.090793 0.066886 0.934409 Ga\n0.090845 0.566971 0.434442 Ga\n0.411341 0.558632 0.939110 Ga\n0.411171 0.058549 0.438916 Ga\n0.582688 0.185144 0.814469 Ga\n0.582728 0.685120 0.314536 Ga\n0.084786 0.247966 0.127497 O\n0.084982 0.748064 0.627490 O\n0.087068 0.513497 0.878991 O\n0.086883 0.013534 0.378977 O\n0.412434 0.515976 0.376518 O\n0.412427 0.015990 0.876512 O\n0.426639 0.740581 0.130552 O\n0.426640 0.240514 0.630417 O\n0.570650 0.376439 0.995972 O\n0.570616 0.876466 0.495980 O\n0.581789 0.620096 0.772852 O\n0.581686 0.120004 0.272776 O\n0.906118 0.629820 0.264345 O\n0.906087 0.129801 0.764330 O\n0.936333 0.885892 0.986174 O\n0.936381 0.386037 0.486294 O\n",
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],
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"density": 3.811793491663406,
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"formula_full": "Li8 Cr2 Ga6 O16",
"formula_reduced": "Li4CrGa3O8",
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},
{
"id": "mp-721034",
"created_at": "2022-09-04T14:41:14.070002Z",
"structure_string": "Na1 Fe9 Si6 B3 H2 O31\n1.0\n8.184869 5.385379 0.000000\n-8.184869 5.385379 0.000000\n0.000000 3.613126 6.695614\nNa Fe Si B H O\n1 9 6 3 2 31\ndirect\n0.003580 0.003580 0.762551 Na\n0.551424 0.338364 0.095317 Fe\n0.226225 0.667124 0.421105 Fe\n0.996843 0.821833 0.413357 Fe\n0.189843 0.189843 0.233222 Fe\n0.772121 0.438475 0.651427 Fe\n0.338364 0.551424 0.095317 Fe\n0.821833 0.996843 0.413357 Fe\n0.667124 0.226225 0.421105 Fe\n0.438475 0.772121 0.651427 Fe\n0.623647 0.813993 0.187474 Si\n0.808602 0.187006 0.000810 Si\n0.374710 0.188218 0.811385 Si\n0.187006 0.808602 0.000810 Si\n0.813993 0.623647 0.187474 Si\n0.188218 0.374710 0.811385 Si\n0.328080 0.000802 0.434684 B\n0.673585 0.673585 0.761708 B\n0.000802 0.328080 0.434684 B\n0.999528 0.630473 0.734589 H\n0.630473 0.999528 0.734589 H\n0.727164 0.000472 0.005439 O\n0.279329 0.562230 0.644556 O\n0.719067 0.438339 0.205170 O\n0.474999 0.143725 0.353255 O\n0.326107 0.853719 0.500193 O\n0.725243 0.725243 0.113437 O\n0.998629 0.275945 0.836444 O\n0.377072 0.195858 0.022299 O\n0.177513 0.797921 0.221372 O\n0.384704 0.384704 0.218885 O\n0.000078 0.614605 0.612862 O\n0.184843 0.002431 0.448043 O\n0.717892 0.282220 0.923385 O\n0.438339 0.719067 0.205170 O\n0.195858 0.377072 0.022299 O\n0.823747 0.622173 0.398765 O\n0.012055 0.012055 0.214713 O\n0.143725 0.474999 0.353255 O\n0.672594 0.527526 0.824728 O\n0.002431 0.184843 0.448043 O\n0.817526 0.817526 0.636600 O\n0.527526 0.672594 0.824728 O\n0.853719 0.326107 0.500193 O\n0.622173 0.823747 0.398765 O\n0.797921 0.177513 0.221372 O\n0.614605 0.000078 0.612862 O\n0.000472 0.727164 0.005439 O\n0.269797 0.269797 0.737468 O\n0.562230 0.279329 0.644556 O\n0.282220 0.717892 0.923385 O\n0.275945 0.998629 0.836444 O\n",
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],
"chemical_system": "B-Fe-H-Na-O-Si",
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"formula_full": "Na1 Fe9 Si6 B3 H2 O31",
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"spacegroup": 8
},
{
"id": "mp-1041698",
"created_at": "2022-09-04T14:41:25.948766Z",
"structure_string": "Zn2 Cu2 P4 O14\n1.0\n5.604668 0.000000 0.000000\n-2.118172 5.982527 0.000000\n-0.032425 -0.870545 7.447812\nZn Cu P O\n2 2 4 14\ndirect\n0.673762 0.676377 0.356197 Zn\n0.326238 0.323623 0.643803 Zn\n0.727997 0.140458 0.818458 Cu\n0.272003 0.859542 0.181542 Cu\n0.827977 0.671304 0.891374 P\n0.172023 0.328696 0.108626 P\n0.780173 0.215978 0.388422 P\n0.219827 0.784022 0.611578 P\n0.920138 0.720555 0.090556 O\n0.079862 0.279445 0.909444 O\n0.715758 0.836028 0.825806 O\n0.284242 0.163972 0.174194 O\n0.643546 0.425722 0.845304 O\n0.356454 0.574278 0.154696 O\n0.374349 0.630395 0.556882 O\n0.625651 0.369605 0.443118 O\n0.962038 0.209632 0.536639 O\n0.037962 0.790368 0.463361 O\n0.921385 0.320338 0.216305 O\n0.390248 0.029014 0.682953 O\n0.609752 0.970986 0.317047 O\n0.078615 0.679662 0.783695 O\n",
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"formula_full": "Zn2 Cu2 P4 O14",
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{
"id": "mp-20651",
"created_at": "2022-09-04T14:40:31.200518Z",
"structure_string": "Tm4 Fe4 O12\n1.0\n5.272516 0.000000 0.000000\n0.000000 5.611822 0.000000\n0.000000 0.000000 7.672662\nTm Fe O\n4 4 12\ndirect\n0.021108 0.928389 0.750000 Tm\n0.521108 0.571611 0.250000 Tm\n0.478892 0.428389 0.750000 Tm\n0.978892 0.071611 0.250000 Tm\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.688925 0.308003 0.436328 O\n0.188925 0.191997 0.563672 O\n0.811075 0.808003 0.063672 O\n0.311075 0.691997 0.936328 O\n0.311075 0.691997 0.563672 O\n0.811075 0.808003 0.436328 O\n0.188925 0.191997 0.936328 O\n0.688925 0.308003 0.063672 O\n0.125067 0.451080 0.250000 O\n0.625067 0.048920 0.750000 O\n0.374933 0.951080 0.250000 O\n0.874933 0.548920 0.750000 O\n",
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]
}