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"results": [
{
"id": "mp-557256",
"created_at": "2022-09-04T14:44:31.264577Z",
"structure_string": "Rb8 P24 Pb8 O72\n1.0\n17.373791 0.000000 0.000000\n0.000000 7.337417 0.000000\n0.000000 3.934032 13.900417\nRb P Pb O\n8 24 8 72\ndirect\n0.340126 0.119994 0.050090 Rb\n0.171727 0.654555 0.998619 Rb\n0.671727 0.345445 0.501381 Rb\n0.659874 0.880006 0.949910 Rb\n0.328273 0.654555 0.498619 Rb\n0.828273 0.345445 0.001381 Rb\n0.159874 0.119994 0.550090 Rb\n0.840126 0.880006 0.449910 Rb\n0.991395 0.222751 0.363055 P\n0.124966 0.046476 0.140223 P\n0.135128 0.519647 0.640813 P\n0.008605 0.777249 0.636945 P\n0.252537 0.464949 0.301993 P\n0.491395 0.777249 0.136945 P\n0.011055 0.340891 0.147859 P\n0.722761 0.937108 0.189835 P\n0.247463 0.464949 0.801993 P\n0.624966 0.953524 0.359777 P\n0.511055 0.659109 0.352141 P\n0.375034 0.046476 0.640223 P\n0.364872 0.519647 0.140813 P\n0.222761 0.062892 0.310165 P\n0.635128 0.480353 0.859187 P\n0.777239 0.937108 0.689835 P\n0.875034 0.953524 0.859777 P\n0.508605 0.222751 0.863055 P\n0.864872 0.480353 0.359187 P\n0.277239 0.062892 0.810165 P\n0.752537 0.535051 0.198007 P\n0.488945 0.340891 0.647859 P\n0.988945 0.659109 0.852141 P\n0.747463 0.535051 0.698007 P\n0.923646 0.826276 0.131743 Pb\n0.576354 0.826276 0.631743 Pb\n0.072449 0.707334 0.380002 Pb\n0.927551 0.292666 0.619998 Pb\n0.427551 0.707334 0.880002 Pb\n0.423646 0.173724 0.368257 Pb\n0.076354 0.173724 0.868257 Pb\n0.572449 0.292666 0.119998 Pb\n0.796855 0.941855 0.798773 O\n0.551695 0.210209 0.635658 O\n0.509334 0.450523 0.401141 O\n0.348181 0.019000 0.546144 O\n0.719078 0.479585 0.810139 O\n0.430470 0.907074 0.701912 O\n0.528807 0.674536 0.239230 O\n0.508855 0.011886 0.882593 O\n0.299173 0.279071 0.807471 O\n0.198283 0.614134 0.313733 O\n0.990666 0.450523 0.901141 O\n0.569530 0.092926 0.298088 O\n0.799173 0.720929 0.692529 O\n0.100560 0.715946 0.653264 O\n0.905985 0.736835 0.881506 O\n0.692431 0.971299 0.678297 O\n0.848107 0.464371 0.463193 O\n0.219078 0.520415 0.689861 O\n0.151893 0.535629 0.536807 O\n0.678904 0.587070 0.632147 O\n0.203145 0.058145 0.201227 O\n0.491145 0.988114 0.117407 O\n0.948305 0.210209 0.135658 O\n0.151819 0.019000 0.046144 O\n0.830915 0.055718 0.615830 O\n0.169085 0.944282 0.384170 O\n0.307569 0.028701 0.321703 O\n0.009334 0.549477 0.098859 O\n0.821096 0.587070 0.132147 O\n0.412902 0.352544 0.195551 O\n0.651819 0.981000 0.453856 O\n0.971193 0.674536 0.739230 O\n0.475231 0.318953 0.933709 O\n0.991145 0.011886 0.382593 O\n0.399440 0.715946 0.153264 O\n0.669085 0.055718 0.115830 O\n0.471193 0.325464 0.760770 O\n0.200827 0.279071 0.307471 O\n0.524769 0.681047 0.066291 O\n0.780922 0.479585 0.310139 O\n0.703145 0.941855 0.298773 O\n0.930470 0.092926 0.798088 O\n0.700827 0.720929 0.192529 O\n0.321096 0.412930 0.367853 O\n0.848181 0.981000 0.953856 O\n0.448305 0.789791 0.364342 O\n0.490666 0.549477 0.598859 O\n0.594015 0.736835 0.381506 O\n0.698283 0.385866 0.186267 O\n0.192431 0.028701 0.821703 O\n0.651893 0.464371 0.963193 O\n0.069530 0.907074 0.201912 O\n0.094015 0.263165 0.118494 O\n0.051695 0.789791 0.864342 O\n0.008855 0.988114 0.617407 O\n0.301717 0.614134 0.813733 O\n0.024769 0.318953 0.433709 O\n0.899440 0.284054 0.346736 O\n0.087098 0.352544 0.695551 O\n0.330915 0.944282 0.884170 O\n0.587098 0.647456 0.804449 O\n0.348107 0.535629 0.036807 O\n0.280922 0.520415 0.189861 O\n0.178904 0.412930 0.867853 O\n0.801717 0.385866 0.686267 O\n0.405985 0.263165 0.618494 O\n0.600560 0.284054 0.846736 O\n0.975231 0.681047 0.566291 O\n0.912902 0.647456 0.304449 O\n0.028807 0.325464 0.260770 O\n0.296855 0.058145 0.701227 O\n0.807569 0.971299 0.178297 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Rb",
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb-Rb",
"density": 3.9701604547544767,
"density_atomic": 0.06320514025277442,
"volume": 1772.0077758245889,
"volume_molar": 9.527928798062678,
"formula_full": "Rb8 P24 Pb8 O72",
"formula_reduced": "RbP3PbO9",
"formula_anonymous": "ABC3D9",
"energy": -810.22056797,
"energy_per_atom": -7.234112214017857,
"energy_above_hull": null,
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"energy_uncorrected": -760.75656797,
"band_gap": 4.4493,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.937000Z",
"spacegroup": 14
},
{
"id": "mp-638009",
"created_at": "2022-09-04T14:40:02.130467Z",
"structure_string": "Rb4 P4 Pb4 S16\n1.0\n6.557832 0.000000 0.000000\n0.000000 6.833646 0.000000\n0.000000 0.000000 17.650358\nRb P Pb S\n4 4 4 16\ndirect\n0.018870 0.002944 0.043444 Rb\n0.518870 0.497056 0.956556 Rb\n0.981130 0.502944 0.456556 Rb\n0.481130 0.997056 0.543444 Rb\n0.218748 0.011344 0.346980 P\n0.281252 0.988656 0.846980 P\n0.718748 0.488656 0.653020 P\n0.781252 0.511344 0.153020 P\n0.285994 0.471495 0.230615 Pb\n0.785994 0.028505 0.769385 Pb\n0.714006 0.971495 0.269385 Pb\n0.214006 0.528505 0.730615 Pb\n0.348896 0.964382 0.732719 S\n0.151104 0.035618 0.232719 S\n0.397273 0.248071 0.374103 S\n0.897273 0.251929 0.625897 S\n0.887684 0.737340 0.633473 S\n0.956348 0.003807 0.410128 S\n0.043652 0.503807 0.089872 S\n0.112316 0.237340 0.866527 S\n0.651104 0.464382 0.767281 S\n0.102727 0.751929 0.874103 S\n0.602727 0.748071 0.125897 S\n0.848896 0.535618 0.267281 S\n0.387684 0.762660 0.366527 S\n0.456348 0.496193 0.589872 S\n0.543652 0.996193 0.910128 S\n0.612316 0.262660 0.133473 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"P",
"Pb",
"S"
],
"chemical_system": "P-Pb-Rb-S",
"density": 3.794780398256342,
"density_atomic": 0.03539906154084099,
"volume": 790.9814210101456,
"volume_molar": 17.012148056671137,
"formula_full": "Rb4 P4 Pb4 S16",
"formula_reduced": "RbPPbS4",
"formula_anonymous": "ABCD4",
"energy": -133.80043387,
"energy_per_atom": -4.778586923928572,
"energy_above_hull": null,
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"energy_uncorrected": -125.75243387,
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"total_magnetization": 5.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.661000Z",
"spacegroup": 19
},
{
"id": "mp-1193252",
"created_at": "2022-09-04T14:41:56.928934Z",
"structure_string": "Rb4 P4 Pb4 S16\n1.0\n6.513198 0.000000 0.000000\n0.000000 6.801388 0.000000\n0.000000 0.000000 17.659039\nRb P Pb S\n4 4 4 16\ndirect\n0.530090 0.750000 0.294068 Rb\n0.969910 0.750000 0.794068 Rb\n0.469910 0.250000 0.705932 Rb\n0.030090 0.250000 0.205932 Rb\n0.781589 0.750000 0.097332 P\n0.718411 0.750000 0.597332 P\n0.218411 0.250000 0.902668 P\n0.281589 0.250000 0.402668 P\n0.288326 0.750000 0.018385 Pb\n0.211674 0.750000 0.518385 Pb\n0.711674 0.250000 0.981615 Pb\n0.788326 0.250000 0.481615 Pb\n0.044859 0.750000 0.160061 S\n0.455141 0.750000 0.660061 S\n0.955141 0.250000 0.839939 S\n0.544859 0.250000 0.339939 S\n0.846125 0.750000 0.982686 S\n0.653875 0.750000 0.482686 S\n0.153875 0.250000 0.017314 S\n0.346125 0.250000 0.517314 S\n0.606772 0.507031 0.120829 S\n0.893228 0.992969 0.620829 S\n0.393228 0.007031 0.879171 S\n0.106772 0.492969 0.379171 S\n0.393228 0.492969 0.879171 S\n0.106772 0.007031 0.379171 S\n0.606772 0.992969 0.120829 S\n0.893228 0.507031 0.620829 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Rb",
"P",
"Pb",
"S"
],
"chemical_system": "P-Pb-Rb-S",
"density": 3.837019743633108,
"density_atomic": 0.03579308518108221,
"volume": 782.2740023203951,
"volume_molar": 16.82487198164995,
"formula_full": "Rb4 P4 Pb4 S16",
"formula_reduced": "RbPPbS4",
"formula_anonymous": "ABCD4",
"energy": -133.67038881,
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"updated_at": "2021-11-28T01:35:32.691000Z",
"spacegroup": 62
},
{
"id": "mp-863033",
"created_at": "2022-09-04T14:40:10.882265Z",
"structure_string": "Rb8 P4 Pb2 Se16\n1.0\n-4.764709 5.308439 9.696347\n4.764709 -5.308439 9.696347\n4.764709 5.308439 -9.696347\nRb P Pb Se\n8 4 2 16\ndirect\n0.413558 0.298079 0.884521 Rb\n0.586442 0.701921 0.115479 Rb\n0.913558 0.529037 0.615479 Rb\n0.086442 0.470963 0.384521 Rb\n0.485758 0.235758 0.250000 Rb\n0.014242 0.764242 0.250000 Rb\n0.514242 0.764242 0.750000 Rb\n0.985758 0.235758 0.750000 Rb\n0.874310 0.075983 0.201674 P\n0.125690 0.924017 0.798326 P\n0.374310 0.672636 0.298326 P\n0.625690 0.327364 0.701674 P\n0.250000 0.000000 0.250000 Pb\n0.750000 0.000000 0.750000 Pb\n0.237149 0.982313 0.745164 Se\n0.762851 0.017687 0.254836 Se\n0.737149 0.491986 0.754836 Se\n0.262851 0.508014 0.245164 Se\n0.245671 0.784447 0.880952 Se\n0.096505 0.215553 0.461224 Se\n0.403495 0.364719 0.619048 Se\n0.254329 0.635281 0.038776 Se\n0.754329 0.215553 0.119048 Se\n0.903495 0.784447 0.538776 Se\n0.596505 0.635281 0.380952 Se\n0.745671 0.364719 0.961224 Se\n0.395473 0.924890 0.529417 Se\n0.604527 0.075110 0.470583 Se\n0.895473 0.866056 0.970583 Se\n0.104527 0.133944 0.029417 Se\n",
"nsites": 30,
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"elements": [
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"Pb",
"Se"
],
"chemical_system": "P-Pb-Rb-Se",
"density": 4.207010464658761,
"density_atomic": 0.030580874571321328,
"volume": 981.0052989175767,
"volume_molar": 19.692506654625078,
"formula_full": "Rb8 P4 Pb2 Se16",
"formula_reduced": "Rb4P2PbSe8",
"formula_anonymous": "AB2C4D8",
"energy": -122.24151557,
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"updated_at": "2021-11-28T01:34:51.183000Z",
"spacegroup": 72
},
{
"id": "mp-1205068",
"created_at": "2022-09-04T14:47:34.154851Z",
"structure_string": "Rb8 P6 Pd6 S24\n1.0\n12.238173 0.000000 0.000000\n0.000000 12.238173 0.000000\n0.000000 0.000000 12.238173\nRb P Pd S\n8 6 6 24\ndirect\n0.750000 0.250000 0.750000 Rb\n0.250000 0.750000 0.250000 Rb\n0.750000 0.750000 0.250000 Rb\n0.250000 0.250000 0.750000 Rb\n0.250000 0.750000 0.750000 Rb\n0.750000 0.250000 0.250000 Rb\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.500000 0.750000 P\n0.500000 0.250000 0.000000 P\n0.750000 0.000000 0.500000 P\n0.000000 0.500000 0.250000 P\n0.500000 0.750000 0.000000 P\n0.250000 0.000000 0.500000 P\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.000000 0.368820 0.644760 S\n0.631180 0.355240 0.000000 S\n0.644760 0.000000 0.631180 S\n0.000000 0.631180 0.355240 S\n0.368820 0.644760 0.000000 S\n0.355240 0.000000 0.368820 S\n0.631180 0.644760 0.000000 S\n0.644760 0.000000 0.368820 S\n0.368820 0.355240 0.000000 S\n0.355240 0.000000 0.631180 S\n0.000000 0.631180 0.644760 S\n0.000000 0.368820 0.355240 S\n0.500000 0.144760 0.868820 S\n0.131180 0.500000 0.855240 S\n0.144760 0.131180 0.500000 S\n0.500000 0.855240 0.131180 S\n0.868820 0.500000 0.144760 S\n0.855240 0.868820 0.500000 S\n0.131180 0.500000 0.144760 S\n0.144760 0.868820 0.500000 S\n0.868820 0.500000 0.855240 S\n0.855240 0.131180 0.500000 S\n0.500000 0.144760 0.131180 S\n0.500000 0.855240 0.868820 S\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Pd",
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],
"chemical_system": "P-Pd-Rb-S",
"density": 2.0634273180455,
"density_atomic": 0.024005066426868487,
"volume": 1832.9463962970544,
"volume_molar": 25.0869572818991,
"formula_full": "Rb8 P6 Pd6 S24",
"formula_reduced": "Rb4P3(PdS4)3",
"formula_anonymous": "A3B3C4D12",
"energy": -210.48551354,
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"updated_at": "2021-11-28T01:38:11.620000Z",
"spacegroup": 223
},
{
"id": "mp-1203153",
"created_at": "2022-09-04T14:41:20.009083Z",
"structure_string": "Rb8 P2 S6 O32\n1.0\n7.508404 0.000000 0.000000\n0.000000 7.925171 0.000000\n0.000000 0.000000 14.876852\nRb P S O\n8 2 6 32\ndirect\n0.231651 0.500000 0.500000 Rb\n0.768349 0.000000 0.000000 Rb\n0.644251 0.344089 0.241855 Rb\n0.644251 0.655911 0.758145 Rb\n0.355749 0.844089 0.258145 Rb\n0.355749 0.155911 0.741855 Rb\n0.935593 0.000000 0.500000 Rb\n0.064407 0.500000 0.000000 Rb\n0.730511 0.500000 0.500000 P\n0.269489 0.000000 0.000000 P\n0.146444 0.344621 0.261611 S\n0.146444 0.655379 0.738389 S\n0.853556 0.844621 0.238389 S\n0.853556 0.155379 0.761611 S\n0.560684 0.500000 0.000000 S\n0.439316 0.000000 0.500000 S\n0.260946 0.483927 0.296550 O\n0.260946 0.516073 0.703450 O\n0.739054 0.983927 0.203450 O\n0.739054 0.016073 0.796550 O\n0.045617 0.269630 0.337946 O\n0.045617 0.730370 0.662054 O\n0.954383 0.769630 0.162054 O\n0.954383 0.230370 0.837946 O\n0.023455 0.411369 0.191981 O\n0.023455 0.588631 0.808019 O\n0.976545 0.911369 0.308019 O\n0.976545 0.088631 0.691981 O\n0.261012 0.212196 0.219487 O\n0.261012 0.787804 0.780513 O\n0.738988 0.712196 0.280513 O\n0.738988 0.287804 0.719487 O\n0.325025 0.137434 0.536945 O\n0.325025 0.862566 0.463055 O\n0.674975 0.637434 0.963055 O\n0.674975 0.362566 0.036945 O\n0.448817 0.563525 0.075492 O\n0.448817 0.436475 0.924508 O\n0.551183 0.063525 0.424508 O\n0.551183 0.936475 0.575492 O\n0.858243 0.371947 0.544487 O\n0.858243 0.628053 0.455513 O\n0.141757 0.871947 0.955513 O\n0.141757 0.128053 0.044487 O\n0.605965 0.415140 0.431360 O\n0.605965 0.584860 0.568640 O\n0.394035 0.915140 0.068640 O\n0.394035 0.084860 0.931360 O\n",
"nsites": 48,
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"elements": [
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"S",
"O"
],
"chemical_system": "O-P-Rb-S",
"density": 2.7199941524704894,
"density_atomic": 0.05422179875511971,
"volume": 885.2528153258243,
"volume_molar": 11.10649387933,
"formula_full": "Rb8 P2 S6 O32",
"formula_reduced": "Rb4PS3O16",
"formula_anonymous": "AB3C4D16",
"energy": -293.47463548,
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"energy_uncorrected": -271.49063548,
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"updated_at": "2021-11-28T01:35:29.973000Z",
"spacegroup": 18
},
{
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