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{
"id": "mp-1201029",
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"structure_string": "Nd4 Mn10 Co24\n1.0\n8.387020 0.000000 0.000000\n-4.193510 7.263372 0.000000\n0.000000 0.000000 8.234682\nNd Mn Co\n4 10 24\ndirect\n0.000000 0.000000 0.250000 Nd\n0.000000 0.000000 0.750000 Nd\n0.333333 0.666667 0.750000 Nd\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.384523 Mn\n0.666667 0.333333 0.615477 Mn\n0.666667 0.333333 0.884523 Mn\n0.333333 0.666667 0.115477 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.330140 0.376811 0.250000 Co\n0.623189 0.953328 0.250000 Co\n0.046672 0.669860 0.250000 Co\n0.623189 0.669860 0.250000 Co\n0.046672 0.376811 0.250000 Co\n0.330140 0.953328 0.250000 Co\n0.669860 0.623189 0.750000 Co\n0.376811 0.046672 0.750000 Co\n0.953328 0.330140 0.750000 Co\n0.376811 0.330140 0.750000 Co\n0.953328 0.623189 0.750000 Co\n0.669860 0.046672 0.750000 Co\n0.166219 0.833781 0.511722 Co\n0.166219 0.332438 0.511722 Co\n0.667562 0.833781 0.511722 Co\n0.833781 0.166219 0.488278 Co\n0.833781 0.667562 0.488278 Co\n0.332438 0.166219 0.488278 Co\n0.833781 0.166219 0.011722 Co\n0.833781 0.667562 0.011722 Co\n0.332438 0.166219 0.011722 Co\n0.166219 0.833781 0.988278 Co\n0.166219 0.332438 0.988278 Co\n0.667562 0.833781 0.988278 Co\n",
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{
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"structure_string": "Li2 Ni3 P9 O28\n1.0\n7.007669 0.000000 0.000000\n-1.465132 8.890721 0.000000\n-3.115724 -3.748276 7.668467\nLi Ni P O\n2 3 9 28\ndirect\n0.691326 0.960473 0.214140 Li\n0.308674 0.039527 0.785860 Li\n0.500000 0.500000 0.000000 Ni\n0.244580 0.988747 0.247255 Ni\n0.755420 0.011253 0.752745 Ni\n0.300919 0.755333 0.444989 P\n0.792271 0.762051 0.934230 P\n0.685337 0.699174 0.415642 P\n0.170391 0.684418 0.900258 P\n0.000000 0.500000 0.500000 P\n0.314663 0.300826 0.584358 P\n0.829609 0.315582 0.099742 P\n0.699081 0.244667 0.555011 P\n0.207729 0.237949 0.065770 P\n0.410836 0.909067 0.620436 O\n0.911156 0.907924 0.116092 O\n0.308014 0.864506 0.027487 O\n0.815588 0.879422 0.547085 O\n0.727681 0.810920 0.784969 O\n0.226306 0.789629 0.287728 O\n0.642333 0.693440 0.236329 O\n0.125540 0.664528 0.709371 O\n0.583033 0.648574 0.904980 O\n0.103483 0.627908 0.427274 O\n0.460388 0.646414 0.425550 O\n0.938945 0.646823 0.900651 O\n0.235434 0.544642 0.940290 O\n0.774950 0.562296 0.455281 O\n0.764566 0.455358 0.059710 O\n0.225050 0.437704 0.544719 O\n0.539612 0.353586 0.574450 O\n0.061055 0.353177 0.099349 O\n0.416967 0.351426 0.095020 O\n0.896517 0.372092 0.572726 O\n0.357667 0.306560 0.763671 O\n0.874460 0.335472 0.290629 O\n0.272319 0.189080 0.215031 O\n0.773694 0.210371 0.712272 O\n0.691986 0.135494 0.972513 O\n0.184412 0.120578 0.452915 O\n0.589164 0.090933 0.379564 O\n0.088844 0.092076 0.883908 O\n",
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"elements": [
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"P",
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"formula_full": "Li2 Ni3 P9 O28",
"formula_reduced": "Li2Ni3P9O28",
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"spacegroup": 2
},
{
"id": "mp-15432",
"created_at": "2022-09-04T14:47:26.377521Z",
"structure_string": "K16 Ga16 As24\n1.0\n6.862428 0.000000 0.000000\n0.000000 14.007134 0.000000\n0.000000 0.076134 15.921075\nK Ga As\n16 16 24\ndirect\n0.968124 0.855526 0.995705 K\n0.468124 0.144474 0.504295 K\n0.031876 0.144474 0.004295 K\n0.531876 0.855526 0.495705 K\n0.553585 0.346703 0.018308 K\n0.053585 0.653297 0.481692 K\n0.446415 0.653297 0.981692 K\n0.946415 0.346703 0.518308 K\n0.534065 0.078769 0.108269 K\n0.034065 0.921231 0.391731 K\n0.465935 0.921231 0.891731 K\n0.965935 0.078769 0.608269 K\n0.932316 0.557527 0.898253 K\n0.432316 0.442473 0.601747 K\n0.067684 0.442473 0.101747 K\n0.567684 0.557527 0.398253 K\n0.274190 0.314468 0.824866 Ga\n0.774190 0.685532 0.675134 Ga\n0.725810 0.685532 0.175134 Ga\n0.225810 0.314468 0.324866 Ga\n0.788717 0.908892 0.731229 Ga\n0.288717 0.091108 0.768771 Ga\n0.211283 0.091108 0.268771 Ga\n0.711283 0.908892 0.231229 Ga\n0.759608 0.183692 0.818777 Ga\n0.259608 0.816308 0.681223 Ga\n0.240392 0.816308 0.181223 Ga\n0.740392 0.183692 0.318777 Ga\n0.752591 0.407859 0.758880 Ga\n0.252591 0.592141 0.741120 Ga\n0.247409 0.592141 0.241120 Ga\n0.747409 0.407859 0.258880 Ga\n0.960175 0.032106 0.821551 As\n0.460175 0.967894 0.678449 As\n0.039825 0.967894 0.178449 As\n0.539825 0.032106 0.321551 As\n0.446417 0.165448 0.896619 As\n0.946417 0.834552 0.603381 As\n0.553583 0.834552 0.103381 As\n0.053583 0.165448 0.396619 As\n0.935887 0.328641 0.879884 As\n0.435887 0.671359 0.620116 As\n0.064113 0.671359 0.120116 As\n0.564113 0.328641 0.379884 As\n0.837483 0.253996 0.176695 As\n0.337483 0.746004 0.323305 As\n0.162517 0.746004 0.823305 As\n0.662517 0.253996 0.676695 As\n0.450075 0.473622 0.832474 As\n0.950075 0.526378 0.667526 As\n0.549925 0.526378 0.167526 As\n0.049925 0.473622 0.332474 As\n0.201876 0.243454 0.180408 As\n0.701876 0.756546 0.319592 As\n0.798124 0.756546 0.819592 As\n0.298124 0.243454 0.680408 As\n",
"nsites": 56,
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"elements": [
"K",
"Ga",
"As"
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"chemical_system": "As-Ga-K",
"density": 3.8402720781094897,
"density_atomic": 0.03659220282785866,
"volume": 1530.3806732664273,
"volume_molar": 16.457442554989274,
"formula_full": "K16 Ga16 As24",
"formula_reduced": "K2Ga2As3",
"formula_anonymous": "A2B2C3",
"energy": -204.13363191,
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"updated_at": "2021-11-28T01:38:13.495000Z",
"spacegroup": 14
},
{
"id": "mp-1096212",
"created_at": "2022-09-04T14:47:26.379190Z",
"structure_string": "Mn1 Zn1 Au2\n1.0\n-5.111658 5.359452 7.579898\n5.111658 -5.359452 7.579898\n5.111658 5.359452 -7.579898\nMn Zn Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.243525 0.243525 Au\n0.000000 0.756475 0.756475 Au\n",
"nsites": 4,
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],
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"volume": 830.6260127239711,
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"formula_full": "Mn1 Zn1 Au2",
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"updated_at": "2021-11-28T01:38:14.739000Z",
"spacegroup": 71
},
{
"id": "mp-24087",
"created_at": "2022-09-04T14:47:26.435695Z",
"structure_string": "H8 I2 N2 O8\n1.0\n-3.129751 3.129751 6.156282\n3.129751 -3.129751 6.156282\n3.129751 3.129751 -6.156282\nH I N O\n8 2 2 8\ndirect\n0.818940 0.924212 0.841978 H\n0.726962 0.068940 0.394728 H\n0.674212 0.332234 0.605272 H\n0.082234 0.976962 0.158022 H\n0.931060 0.325788 0.658022 H\n0.023038 0.181060 0.105272 H\n0.075788 0.917766 0.894728 H\n0.667766 0.273038 0.341978 H\n0.250000 0.750000 0.500000 I\n0.500000 0.500000 0.000000 I\n0.750000 0.250000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.536246 0.711428 0.582666 O\n0.213754 0.538572 0.917334 O\n0.621237 0.296420 0.082666 O\n0.046420 0.463754 0.175183 O\n0.461428 0.378763 0.675183 O\n0.703580 0.786246 0.324817 O\n0.128763 0.953580 0.417334 O\n0.288572 0.871237 0.824817 O\n",
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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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],
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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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{
"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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