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{
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{
"id": "mp-1207737",
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"structure_string": "Zn12 P8 H16 O32\n1.0\n5.276269 0.000000 0.000000\n0.000000 10.453026 0.000000\n0.000000 0.000000 18.025391\nZn P H O\n12 8 16 32\ndirect\n0.284266 0.251762 0.250000 Zn\n0.715734 0.748238 0.750000 Zn\n0.784266 0.248238 0.750000 Zn\n0.215734 0.751762 0.250000 Zn\n0.159491 0.350425 0.002079 Zn\n0.840509 0.649575 0.997921 Zn\n0.659491 0.149575 0.997921 Zn\n0.840509 0.649575 0.502079 Zn\n0.340509 0.850425 0.002079 Zn\n0.159491 0.350425 0.497921 Zn\n0.340509 0.850425 0.497921 Zn\n0.659491 0.149575 0.502079 Zn\n0.158879 0.092102 0.092016 P\n0.841121 0.907898 0.907984 P\n0.658879 0.407898 0.907984 P\n0.841121 0.907898 0.592016 P\n0.341121 0.592102 0.092016 P\n0.158879 0.092102 0.407984 P\n0.341121 0.592102 0.407984 P\n0.658879 0.407898 0.592016 P\n0.209608 0.226937 0.726250 H\n0.790392 0.773063 0.273750 H\n0.709608 0.273063 0.273750 H\n0.790392 0.773063 0.226250 H\n0.290392 0.726937 0.726250 H\n0.209608 0.226937 0.773750 H\n0.290392 0.726937 0.773750 H\n0.709608 0.273063 0.226250 H\n0.848111 0.229084 0.250000 H\n0.151889 0.770916 0.750000 H\n0.348111 0.270916 0.750000 H\n0.651889 0.729084 0.250000 H\n0.466417 0.368543 0.250000 H\n0.533583 0.631457 0.750000 H\n0.966417 0.131457 0.750000 H\n0.033583 0.868543 0.250000 H\n0.215647 0.145676 0.169974 O\n0.784353 0.854324 0.830026 O\n0.715647 0.354324 0.830026 O\n0.784353 0.854324 0.669974 O\n0.284353 0.645676 0.169974 O\n0.215647 0.145676 0.330026 O\n0.284353 0.645676 0.330026 O\n0.715647 0.354324 0.669974 O\n0.297451 0.175625 0.029900 O\n0.702549 0.824375 0.970100 O\n0.797451 0.324375 0.970100 O\n0.702549 0.824375 0.529900 O\n0.202549 0.675625 0.029900 O\n0.297451 0.175625 0.470100 O\n0.202549 0.675625 0.470100 O\n0.797451 0.324375 0.529900 O\n0.231538 0.455917 0.088228 O\n0.768462 0.544083 0.911772 O\n0.731538 0.044083 0.911772 O\n0.768462 0.544083 0.588228 O\n0.268462 0.955917 0.088228 O\n0.231538 0.455917 0.411772 O\n0.268462 0.955917 0.411772 O\n0.731538 0.044083 0.588228 O\n0.370674 0.397718 0.581365 O\n0.629326 0.602282 0.418635 O\n0.870674 0.102282 0.418635 O\n0.629326 0.602282 0.081365 O\n0.129326 0.897718 0.581365 O\n0.370674 0.397718 0.918635 O\n0.129326 0.897718 0.918635 O\n0.870674 0.102282 0.081365 O\n",
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"formula_full": "Zn12 P8 H16 O32",
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{
"id": "mp-1227423",
"created_at": "2022-09-04T14:47:26.385929Z",
"structure_string": "Be8 Nb1 Cr3\n1.0\n-2.159928 -3.742562 -0.000553\n-2.159928 3.742562 0.000553\n0.000000 -0.001040 -7.082795\nBe Nb Cr\n8 1 3\ndirect\n0.999984 0.000016 0.495480 Be\n0.000014 0.999986 0.001425 Be\n0.170177 0.340180 0.759736 Be\n0.170157 0.829843 0.760017 Be\n0.659820 0.829823 0.759736 Be\n0.830301 0.660818 0.242914 Be\n0.830350 0.169650 0.242710 Be\n0.339182 0.169699 0.242914 Be\n0.666778 0.333222 0.563315 Nb\n0.333242 0.666758 0.422711 Cr\n0.333238 0.666762 0.067006 Cr\n0.666757 0.333243 0.942037 Cr\n",
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],
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"formula_full": "Be8 Nb1 Cr3",
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"spacegroup": 156
},
{
"id": "mp-886355",
"created_at": "2022-09-04T14:47:26.389789Z",
"structure_string": "Li5 Mn3 Ni2 O10\n1.0\n5.045549 0.000000 0.000000\n-0.845899 5.075036 0.000000\n-1.764697 -2.670298 7.179740\nLi Mn Ni O\n5 3 2 10\ndirect\n0.348774 0.084481 0.424358 Li\n0.862196 0.751232 0.764637 Li\n0.500000 0.500000 0.500000 Li\n0.137804 0.248768 0.235363 Li\n0.651226 0.915519 0.575642 Li\n0.000000 0.500000 0.000000 Mn\n0.902127 0.109092 0.894249 Mn\n0.097873 0.890908 0.105751 Mn\n0.732463 0.320570 0.683591 Ni\n0.267537 0.679430 0.316409 Ni\n0.295081 0.368070 0.871891 O\n0.450171 0.827062 0.955839 O\n0.039215 0.204105 0.551492 O\n0.799426 0.023411 0.218282 O\n0.126861 0.559192 0.673399 O\n0.873139 0.440808 0.326601 O\n0.200574 0.976589 0.781718 O\n0.960785 0.795895 0.448508 O\n0.549829 0.172938 0.044161 O\n0.704919 0.631930 0.128109 O\n",
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"formula_full": "Li5 Mn3 Ni2 O10",
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"spacegroup": 2
},
{
"id": "mp-581225",
"created_at": "2022-09-04T14:47:26.421684Z",
"structure_string": "K2 Li2 Nd4 Mo8 O32\n1.0\n6.527393 2.703871 0.000000\n-6.527393 2.703871 0.000000\n0.000000 1.180715 19.887211\nK Li Nd Mo O\n2 2 4 8 32\ndirect\n0.967931 0.032069 0.750000 K\n0.032069 0.967931 0.250000 K\n0.310326 0.689674 0.250000 Li\n0.689674 0.310326 0.750000 Li\n0.853823 0.147356 0.533477 Nd\n0.146177 0.852644 0.466523 Nd\n0.147356 0.853823 0.033477 Nd\n0.852644 0.146177 0.966523 Nd\n0.577647 0.452953 0.907494 Mo\n0.268642 0.758186 0.850909 Mo\n0.452953 0.577647 0.407494 Mo\n0.758186 0.268642 0.350909 Mo\n0.241814 0.731358 0.649091 Mo\n0.731358 0.241814 0.149091 Mo\n0.547047 0.422353 0.592506 Mo\n0.422353 0.547047 0.092506 Mo\n0.504260 0.692287 0.170887 O\n0.692287 0.504260 0.670887 O\n0.410359 0.931661 0.931522 O\n0.766888 0.678143 0.398702 O\n0.061629 0.472458 0.713605 O\n0.233112 0.321857 0.601298 O\n0.261080 0.221127 0.959911 O\n0.819607 0.486716 0.957028 O\n0.513284 0.180393 0.542972 O\n0.256744 0.980575 0.672636 O\n0.527542 0.938371 0.786395 O\n0.495740 0.307713 0.829113 O\n0.931661 0.410359 0.431522 O\n0.743256 0.019425 0.327364 O\n0.472458 0.061629 0.213605 O\n0.738920 0.778873 0.040089 O\n0.019425 0.743256 0.827364 O\n0.585279 0.895354 0.633954 O\n0.778873 0.738920 0.540089 O\n0.414721 0.104646 0.366046 O\n0.678143 0.766888 0.898702 O\n0.589641 0.068339 0.068478 O\n0.307713 0.495740 0.329113 O\n0.104646 0.414721 0.866046 O\n0.980575 0.256744 0.172636 O\n0.938371 0.527542 0.286395 O\n0.068339 0.589641 0.568478 O\n0.895354 0.585279 0.133954 O\n0.321857 0.233112 0.101298 O\n0.221127 0.261080 0.459911 O\n0.486716 0.819607 0.457028 O\n0.180393 0.513284 0.042972 O\n",
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"formula_full": "K2 Li2 Nd4 Mo8 O32",
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{
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"structure_string": "Zr3 Cu4 Ge2\n1.0\n3.225059 -5.585967 0.000000\n3.225059 5.585967 0.000000\n0.000000 0.000000 4.028848\nZr Cu Ge\n3 4 2\ndirect\n0.000000 0.589255 0.500000 Zr\n0.410745 0.410745 0.500000 Zr\n0.589255 0.000000 0.500000 Zr\n0.000000 0.000000 0.500000 Cu\n0.239128 0.000000 0.000000 Cu\n0.760872 0.760872 0.000000 Cu\n0.000000 0.239128 0.000000 Cu\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n",
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{
"id": "mp-1029659",
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"structure_string": "Ca6 Fe2 N6\n1.0\n3.609855 -6.252452 0.000000\n3.609855 6.252452 0.000000\n0.000000 0.000000 4.979696\nCa Fe N\n6 2 6\ndirect\n0.274847 0.915139 0.750000 Ca\n0.640292 0.725153 0.750000 Ca\n0.084861 0.359708 0.750000 Ca\n0.725153 0.084861 0.250000 Ca\n0.359708 0.274847 0.250000 Ca\n0.915139 0.640292 0.250000 Ca\n0.333333 0.666667 0.250000 Fe\n0.666667 0.333333 0.750000 Fe\n0.305453 0.895408 0.250000 N\n0.589955 0.694547 0.250000 N\n0.104592 0.410045 0.250000 N\n0.694547 0.104592 0.750000 N\n0.410045 0.305453 0.750000 N\n0.895408 0.589955 0.750000 N\n",
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"volume": 224.787910509392,
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"formula_full": "Ca6 Fe2 N6",
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{
"id": "mp-14469",
"created_at": "2022-09-04T14:47:28.099267Z",
"structure_string": "K4 Hg4 P12 O36\n1.0\n5.727468 0.000000 0.000000\n0.000000 11.450180 0.000000\n0.000000 0.000000 12.732860\nK Hg P O\n4 4 12 36\ndirect\n0.405183 0.882101 0.578898 K\n0.905183 0.617899 0.421102 K\n0.594817 0.382101 0.921102 K\n0.094817 0.117899 0.078898 K\n0.404548 0.518411 0.637089 Hg\n0.904548 0.981589 0.362911 Hg\n0.595452 0.018411 0.862911 Hg\n0.095452 0.481589 0.137089 Hg\n0.104574 0.841044 0.852464 P\n0.604574 0.658956 0.147536 P\n0.895426 0.341044 0.647536 P\n0.395426 0.158956 0.352464 P\n0.923771 0.688362 0.685627 P\n0.423771 0.811638 0.314373 P\n0.076229 0.188362 0.814373 P\n0.576229 0.311638 0.185627 P\n0.117513 0.584670 0.871763 P\n0.617513 0.915330 0.128237 P\n0.882487 0.084670 0.628237 P\n0.382487 0.415330 0.371763 P\n0.973468 0.927405 0.918064 O\n0.473468 0.572595 0.081936 O\n0.026532 0.427405 0.581936 O\n0.526532 0.072595 0.418064 O\n0.344709 0.871399 0.811086 O\n0.844709 0.628601 0.188914 O\n0.655291 0.371399 0.688914 O\n0.155291 0.128601 0.311086 O\n0.694730 0.683788 0.629045 O\n0.194730 0.816212 0.370955 O\n0.305270 0.183788 0.870955 O\n0.805270 0.316212 0.129045 O\n0.143735 0.678650 0.620003 O\n0.643735 0.821350 0.379997 O\n0.856265 0.178650 0.879997 O\n0.356265 0.321350 0.120003 O\n0.937583 0.809089 0.752219 O\n0.437583 0.690911 0.247781 O\n0.062417 0.309089 0.747781 O\n0.562417 0.190911 0.252219 O\n0.382446 0.282311 0.415168 O\n0.882446 0.217689 0.584832 O\n0.617554 0.782311 0.084832 O\n0.117554 0.717689 0.915168 O\n0.578920 0.407605 0.279084 O\n0.078920 0.092395 0.720916 O\n0.421080 0.907605 0.220916 O\n0.921080 0.592395 0.779084 O\n0.484599 0.493519 0.454661 O\n0.984599 0.006481 0.545339 O\n0.515401 0.993519 0.045339 O\n0.015401 0.506481 0.954661 O\n0.151592 0.447229 0.323123 O\n0.651592 0.052771 0.676877 O\n0.848408 0.947229 0.176877 O\n0.348408 0.552771 0.823123 O\n",
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{
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{
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{
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{
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"structure_string": "Li4 Mn2 O4 F2\n1.0\n1.495004 -2.589423 0.000000\n1.495004 2.589423 0.000000\n0.000000 0.000000 14.415835\nLi Mn O F\n4 2 4 2\ndirect\n0.333333 0.666667 0.839154 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.160846 Li\n0.333333 0.666667 0.331180 Mn\n0.666667 0.333333 0.668820 Mn\n0.333333 0.666667 0.590654 O\n0.000000 0.000000 0.745744 O\n0.000000 0.000000 0.254256 O\n0.666667 0.333333 0.409346 O\n0.333333 0.666667 0.080774 F\n0.666667 0.333333 0.919226 F\n",
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}