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{
"id": "mp-560982",
"created_at": "2022-09-04T14:43:24.045860Z",
"structure_string": "K8 Cd4 N16 O32\n1.0\n6.694419 0.000000 0.000000\n0.000000 12.026711 0.000000\n0.000000 0.000000 12.442013\nK Cd N O\n8 4 16 32\ndirect\n0.091078 0.999818 0.352457 K\n0.091078 0.500182 0.352457 K\n0.908922 0.499818 0.647543 K\n0.408922 0.500182 0.852457 K\n0.591078 0.499818 0.147543 K\n0.591078 0.000182 0.147543 K\n0.908922 0.000182 0.647543 K\n0.408922 0.999818 0.852457 K\n0.488703 0.750000 0.516153 Cd\n0.988703 0.250000 0.983847 Cd\n0.511297 0.250000 0.483847 Cd\n0.011297 0.750000 0.016153 Cd\n0.077908 0.250000 0.750954 N\n0.132186 0.068626 0.124374 N\n0.577908 0.750000 0.749046 N\n0.632186 0.568626 0.375626 N\n0.422092 0.250000 0.250954 N\n0.922092 0.750000 0.249046 N\n0.059074 0.750000 0.561251 N\n0.867814 0.568626 0.875626 N\n0.367814 0.068626 0.624374 N\n0.440926 0.750000 0.061251 N\n0.867814 0.931374 0.875626 N\n0.367814 0.431374 0.624374 N\n0.632186 0.931374 0.375626 N\n0.940926 0.250000 0.438749 N\n0.559074 0.250000 0.938749 N\n0.132186 0.431374 0.124374 N\n0.031139 0.616356 0.853316 O\n0.158782 0.838676 0.547318 O\n0.531139 0.383644 0.646684 O\n0.783925 0.897615 0.961222 O\n0.158782 0.661324 0.547318 O\n0.938189 0.661281 0.194351 O\n0.716075 0.897615 0.461222 O\n0.341218 0.838676 0.047318 O\n0.841218 0.338676 0.452682 O\n0.968861 0.116356 0.146684 O\n0.216075 0.102385 0.038778 O\n0.061811 0.161281 0.805649 O\n0.061811 0.338719 0.805649 O\n0.783925 0.602385 0.961222 O\n0.468861 0.883644 0.353316 O\n0.531139 0.116356 0.646684 O\n0.216075 0.397615 0.038778 O\n0.658782 0.161324 0.952682 O\n0.341218 0.661324 0.047318 O\n0.438189 0.338719 0.305649 O\n0.938189 0.838719 0.194351 O\n0.283925 0.102385 0.538778 O\n0.716075 0.602385 0.461222 O\n0.283925 0.397615 0.538778 O\n0.658782 0.338676 0.952682 O\n0.841218 0.161324 0.452682 O\n0.468861 0.616356 0.353316 O\n0.968861 0.383644 0.146684 O\n0.561811 0.838719 0.694351 O\n0.561811 0.661281 0.694351 O\n0.438189 0.161281 0.305649 O\n0.031139 0.883644 0.853316 O\n",
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"updated_at": "2021-11-28T01:36:16.122000Z",
"spacegroup": 62
},
{
"id": "mp-1028150",
"created_at": "2022-09-04T14:43:24.052997Z",
"structure_string": "Ca1 Mg14 Sb1\n1.0\n6.543241 0.113896 0.000000\n-3.172984 5.495768 0.000000\n0.000000 0.000000 10.498633\nCa Mg Sb\n1 14 1\ndirect\n0.162570 0.331285 0.125000 Ca\n0.164960 0.332480 0.625000 Mg\n0.161659 0.830829 0.625000 Mg\n0.663498 0.327748 0.125000 Mg\n0.665952 0.335395 0.625000 Mg\n0.663498 0.835749 0.125000 Mg\n0.665952 0.830556 0.625000 Mg\n0.338436 0.168250 0.385547 Mg\n0.338436 0.168250 0.864453 Mg\n0.338436 0.670187 0.385547 Mg\n0.338436 0.670187 0.864453 Mg\n0.829383 0.164692 0.383518 Mg\n0.829383 0.164692 0.866482 Mg\n0.830371 0.665186 0.373736 Mg\n0.830371 0.665186 0.876264 Mg\n0.178657 0.839328 0.125000 Sb\n",
"nsites": 16,
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"elements": [
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"Mg",
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],
"chemical_system": "Ca-Mg-Sb",
"density": 2.1864996551554094,
"density_atomic": 0.0419588094978378,
"volume": 381.3263577181451,
"volume_molar": 14.35250626047989,
"formula_full": "Ca1 Mg14 Sb1",
"formula_reduced": "CaMg14Sb",
"formula_anonymous": "ABC14",
"energy": -29.64859084,
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"updated_at": "2021-11-28T01:36:16.931000Z",
"spacegroup": 38
},
{
"id": "mp-1110736",
"created_at": "2022-09-04T14:43:17.048377Z",
"structure_string": "Rb3 Al1 Br6\n1.0\n0.000000 5.766692 5.766692\n5.766692 0.000000 5.766692\n5.766692 5.766692 0.000000\nRb Al Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.781097 0.218903 0.218903 Br\n0.218903 0.218903 0.781097 Br\n0.218903 0.781097 0.781097 Br\n0.218903 0.781097 0.218903 Br\n0.781097 0.218903 0.781097 Br\n0.781097 0.781097 0.218903 Br\n",
"nsites": 10,
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"elements": [
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"Al",
"Br"
],
"chemical_system": "Al-Br-Rb",
"density": 3.3025895806230987,
"density_atomic": 0.026072923805005303,
"volume": 383.5396472903537,
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"formula_full": "Rb3 Al1 Br6",
"formula_reduced": "Rb3AlBr6",
"formula_anonymous": "AB3C6",
"energy": -34.4186815,
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"updated_at": "2021-11-28T01:36:02.443000Z",
"spacegroup": 225
},
{
"id": "mp-1224980",
"created_at": "2022-09-04T14:43:17.049716Z",
"structure_string": "Fe1 Cu3 S8\n1.0\n4.045675 -4.010788 0.000000\n4.045675 4.010788 0.000000\n0.069473 0.000000 5.696410\nFe Cu S\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.901983 0.097586 0.621238 S\n0.097586 0.621238 0.901983 S\n0.621238 0.901983 0.097586 S\n0.398326 0.398326 0.398326 S\n0.098017 0.902414 0.378762 S\n0.902414 0.378762 0.098017 S\n0.378762 0.098017 0.902414 S\n0.601674 0.601674 0.601674 S\n",
"nsites": 12,
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"elements": [
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"Cu",
"S"
],
"chemical_system": "Cu-Fe-S",
"density": 4.518223792880618,
"density_atomic": 0.06491264586965362,
"volume": 184.86382490241317,
"volume_molar": 9.27729979161938,
"formula_full": "Fe1 Cu3 S8",
"formula_reduced": "FeCu3S8",
"formula_anonymous": "AB3C8",
"energy": -60.15361119000001,
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"updated_at": "2021-11-28T01:36:02.859000Z",
"spacegroup": 148
},
{
"id": "mp-1191680",
"created_at": "2022-09-04T14:43:17.050079Z",
"structure_string": "Ta6 Se18\n1.0\n3.521238 0.000000 0.000000\n0.000000 10.489234 0.000000\n0.000000 5.218965 14.931683\nTa Se\n6 18\ndirect\n0.250000 0.468197 0.883713 Ta\n0.750000 0.531803 0.116287 Ta\n0.750000 0.883063 0.792598 Ta\n0.250000 0.116937 0.207402 Ta\n0.250000 0.159732 0.539539 Ta\n0.750000 0.840268 0.460461 Ta\n0.750000 0.621500 0.932243 Se\n0.250000 0.378500 0.067757 Se\n0.750000 0.264282 0.918581 Se\n0.250000 0.735718 0.081419 Se\n0.750000 0.444069 0.764586 Se\n0.250000 0.555931 0.235414 Se\n0.250000 0.909892 0.910936 Se\n0.750000 0.090108 0.089064 Se\n0.250000 0.083068 0.723783 Se\n0.750000 0.916932 0.276217 Se\n0.250000 0.722202 0.751963 Se\n0.750000 0.277798 0.248037 Se\n0.750000 0.326556 0.575581 Se\n0.250000 0.673444 0.424419 Se\n0.750000 0.960965 0.593542 Se\n0.250000 0.039035 0.406458 Se\n0.750000 0.316424 0.424307 Se\n0.250000 0.683576 0.575693 Se\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Se-Ta",
"density": 7.548312088230428,
"density_atomic": 0.04351743872279863,
"volume": 551.5030457761404,
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"formula_full": "Ta6 Se18",
"formula_reduced": "TaSe3",
"formula_anonymous": "AB3",
"energy": -157.9495214,
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"updated_at": "2021-11-28T01:36:13.440000Z",
"spacegroup": 11
},
{
"id": "mp-993",
"created_at": "2022-09-04T14:43:17.375476Z",
"structure_string": "Dy1 Si2\n1.0\n2.047332 -3.546083 0.000000\n2.047332 3.546083 0.000000\n0.000000 0.000000 3.951874\nDy Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.666667 0.333333 0.500000 Si\n0.333333 0.666667 0.500000 Si\n",
"nsites": 3,
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],
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"density": 6.328051901070081,
"density_atomic": 0.052281856256200986,
"volume": 57.38128319887608,
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"formula_full": "Dy1 Si2",
"formula_reduced": "DySi2",
"formula_anonymous": "AB2",
"energy": -16.88702747,
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"updated_at": "2021-11-28T01:36:02.844000Z",
"spacegroup": 191
},
{
"id": "mp-1232320",
"created_at": "2022-09-04T14:43:23.321313Z",
"structure_string": "Cu1 Hg2 N2\n1.0\n-2.096433 2.096433 4.470984\n2.096433 -2.096433 4.470984\n2.096433 2.096433 -4.470984\nCu Hg N\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n",
"nsites": 5,
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"volume": 78.60045890727258,
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"formula_full": "Cu1 Hg2 N2",
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"spacegroup": 139
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{
"id": "mp-774528",
"created_at": "2022-09-04T14:43:24.061514Z",
"structure_string": "Li11 Ti24 O48\n1.0\n8.976697 5.182764 0.000000\n-8.976697 5.182764 0.000000\n0.000000 3.453856 9.773036\nLi Ti O\n11 24 48\ndirect\n0.458357 0.791651 0.625053 Li\n0.166590 0.833304 0.500063 Li\n0.791651 0.458357 0.625053 Li\n0.291077 0.958438 0.124684 Li\n0.500042 0.500042 0.500062 Li\n0.833304 0.166590 0.500063 Li\n0.333359 0.666693 0.999933 Li\n0.124697 0.124697 0.625784 Li\n0.625798 0.625798 0.124680 Li\n0.958438 0.291077 0.124684 Li\n0.666693 0.333359 0.999933 Li\n0.730737 0.896965 0.813913 Ti\n0.227072 0.895759 0.813904 Ti\n0.896965 0.730737 0.813913 Ti\n0.228304 0.393359 0.813899 Ti\n0.062632 0.562600 0.812050 Ti\n0.731369 0.896427 0.310831 Ti\n0.562737 0.562737 0.812047 Ti\n0.895759 0.227072 0.813904 Ti\n0.812030 0.812030 0.562800 Ti\n0.648225 0.979571 0.061331 Ti\n0.145653 0.479381 0.563021 Ti\n0.396050 0.729807 0.312505 Ti\n0.393359 0.228304 0.813899 Ti\n0.896427 0.731369 0.310831 Ti\n0.061835 0.562030 0.312510 Ti\n0.229575 0.395623 0.312547 Ti\n0.562600 0.062632 0.812050 Ti\n0.729807 0.396050 0.312505 Ti\n0.979571 0.648225 0.061331 Ti\n0.479381 0.145653 0.563021 Ti\n0.395623 0.229575 0.312547 Ti\n0.562030 0.061835 0.312510 Ti\n0.061369 0.061369 0.310853 Ti\n0.310868 0.310868 0.061314 Ti\n0.538728 0.872436 0.931383 O\n0.618621 0.768689 0.693653 O\n0.435604 0.952045 0.693625 O\n0.023423 0.836089 0.929725 O\n0.173367 0.689178 0.931316 O\n0.356543 0.507033 0.931326 O\n0.872436 0.538728 0.931383 O\n0.098241 0.764609 0.705518 O\n0.693297 0.693297 0.918817 O\n0.252184 0.585651 0.693569 O\n0.918835 0.918835 0.693276 O\n0.526851 0.860312 0.418955 O\n0.027014 0.360765 0.918788 O\n0.768689 0.618621 0.693653 O\n0.952045 0.435604 0.693625 O\n0.451788 0.935449 0.193806 O\n0.601608 0.785005 0.193951 O\n0.102246 0.285620 0.693286 O\n0.006605 0.856063 0.431785 O\n0.507033 0.356543 0.931326 O\n0.689178 0.173367 0.931316 O\n0.339762 0.522914 0.431344 O\n0.189482 0.673135 0.431278 O\n0.836089 0.023423 0.929725 O\n0.210771 0.210771 0.929772 O\n0.705548 0.705548 0.431743 O\n0.039370 0.372668 0.431398 O\n0.431751 0.431751 0.705526 O\n0.764609 0.098241 0.705518 O\n0.929780 0.929780 0.210789 O\n0.264672 0.598036 0.206082 O\n0.860312 0.526851 0.418955 O\n0.360765 0.027014 0.918788 O\n0.085706 0.751952 0.193897 O\n0.585651 0.252184 0.693569 O\n0.785005 0.601608 0.193951 O\n0.935449 0.451788 0.193806 O\n0.285620 0.102246 0.693286 O\n0.118748 0.269117 0.193948 O\n0.522914 0.339762 0.431344 O\n0.673135 0.189482 0.431278 O\n0.856063 0.006605 0.431785 O\n0.598036 0.264672 0.206082 O\n0.372668 0.039370 0.431398 O\n0.193729 0.193729 0.419023 O\n0.418984 0.418984 0.193757 O\n0.751952 0.085706 0.193897 O\n0.269117 0.118748 0.193948 O\n",
"nsites": 83,
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"elements": [
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"density": 3.6395465066145904,
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"volume": 909.363448414577,
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"formula_full": "Li11 Ti24 O48",
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"energy": -718.75317121,
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"spacegroup": 8
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{
"id": "mp-1192451",
"created_at": "2022-09-04T14:43:16.436719Z",
"structure_string": "Ho4 W4 Br4 O16\n1.0\n6.986988 0.000000 0.000000\n-0.545831 7.278794 0.000000\n-3.405772 -2.895093 10.072685\nHo W Br O\n4 4 4 16\ndirect\n0.658234 0.112115 0.730851 Ho\n0.341766 0.887885 0.269149 Ho\n0.381086 0.659593 0.767453 Ho\n0.618914 0.340407 0.232547 Ho\n0.729137 0.814169 0.132844 W\n0.270863 0.185831 0.867156 W\n0.769157 0.590071 0.626259 W\n0.230843 0.409929 0.373741 W\n0.263351 0.003593 0.519417 Br\n0.736649 0.996407 0.480583 Br\n0.191230 0.719632 0.981812 Br\n0.808770 0.280368 0.018188 Br\n0.657670 0.729513 0.955450 O\n0.342330 0.270487 0.044550 O\n0.002667 0.877401 0.205309 O\n0.997333 0.122599 0.794691 O\n0.636151 0.636488 0.200820 O\n0.363849 0.363512 0.799180 O\n0.400775 0.984383 0.816616 O\n0.599225 0.015617 0.183384 O\n0.039827 0.653479 0.669356 O\n0.960173 0.346521 0.330644 O\n0.723971 0.403016 0.700142 O\n0.276029 0.596984 0.299858 O\n0.664262 0.502213 0.446251 O\n0.335738 0.497787 0.553749 O\n0.654976 0.789749 0.703491 O\n0.345024 0.210251 0.296509 O\n",
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"formula_full": "Ho4 W4 Br4 O16",
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