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{
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{
"id": "mp-1113150",
"created_at": "2022-09-04T14:41:13.210740Z",
"structure_string": "Cs2 Tl1 Ag1 F6\n1.0\n0.000000 4.674961 4.674961\n4.674961 0.000000 4.674961\n4.674961 4.674961 0.000000\nCs Tl Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n0.762197 0.237803 0.237803 F\n0.237803 0.237803 0.762197 F\n0.237803 0.762197 0.762197 F\n0.237803 0.762197 0.237803 F\n0.762197 0.237803 0.762197 F\n0.762197 0.762197 0.237803 F\n",
"nsites": 10,
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"elements": [
"Cs",
"Tl",
"Ag",
"F"
],
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"density_atomic": 0.048936851890019374,
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"volume_molar": 12.3059423060849,
"formula_full": "Cs2 Tl1 Ag1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "mp-26112",
"created_at": "2022-09-04T14:41:13.017108Z",
"structure_string": "Cr4 P12 O36\n1.0\n8.411665 0.000000 0.000000\n0.000000 8.452507 0.000000\n0.000000 0.000000 9.105919\nCr P O\n4 12 36\ndirect\n0.875211 0.597027 0.363155 Cr\n0.624789 0.402973 0.863155 Cr\n0.375211 0.902973 0.636845 Cr\n0.124789 0.097027 0.136845 Cr\n0.572009 0.552554 0.166003 P\n0.715385 0.938868 0.444905 P\n0.784615 0.061132 0.944905 P\n0.927991 0.447446 0.666003 P\n0.068417 0.727382 0.081707 P\n0.072009 0.947446 0.833997 P\n0.215385 0.561132 0.555095 P\n0.284615 0.438868 0.055095 P\n0.931583 0.227382 0.418293 P\n0.431583 0.272618 0.581707 P\n0.568417 0.772618 0.918293 P\n0.427991 0.052554 0.333997 P\n0.633720 0.635250 0.832140 O\n0.981823 0.288013 0.579951 O\n0.933982 0.637509 0.151139 O\n0.900044 0.026165 0.804383 O\n0.018177 0.788013 0.920049 O\n0.066018 0.137509 0.348861 O\n0.099956 0.526165 0.695617 O\n0.111609 0.594404 0.423071 O\n0.133720 0.864750 0.167860 O\n0.142316 0.904474 0.687845 O\n0.154609 0.327602 0.099180 O\n0.170284 0.054054 0.931087 O\n0.206917 0.609747 0.031084 O\n0.293083 0.390253 0.531084 O\n0.329716 0.945946 0.431087 O\n0.345391 0.672398 0.599180 O\n0.357684 0.095526 0.187845 O\n0.366280 0.135250 0.667860 O\n0.388391 0.405596 0.923071 O\n0.400044 0.473835 0.195617 O\n0.433982 0.862491 0.848861 O\n0.481823 0.211987 0.420049 O\n0.518177 0.711987 0.079951 O\n0.866280 0.364750 0.332140 O\n0.599956 0.973835 0.304383 O\n0.611609 0.905596 0.576929 O\n0.566018 0.362491 0.651139 O\n0.642316 0.595526 0.312155 O\n0.654609 0.172398 0.900820 O\n0.670284 0.445946 0.068913 O\n0.706917 0.890253 0.968916 O\n0.793083 0.109747 0.468916 O\n0.829716 0.554054 0.568913 O\n0.845391 0.827602 0.400820 O\n0.857684 0.404474 0.812155 O\n0.888391 0.094404 0.076929 O\n",
"nsites": 52,
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"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 2.9640352092306093,
"density_atomic": 0.08031784610651874,
"volume": 647.4277202483346,
"volume_molar": 7.4978862755026405,
"formula_full": "Cr4 P12 O36",
"formula_reduced": "Cr(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -415.83929391,
"energy_per_atom": -7.996909498269231,
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"band_gap": 1.0845000000000002,
"is_gap_direct": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.031000Z",
"spacegroup": 19
},
{
"id": "mp-29641",
"created_at": "2022-09-04T14:41:13.018622Z",
"structure_string": "Ge1 Sb4 Te7\n1.0\n2.162122 -3.744905 0.000000\n2.162122 3.744905 0.000000\n0.000000 0.000000 24.302223\nGe Sb Te\n1 4 7\ndirect\n0.000000 0.000000 0.500000 Ge\n0.666667 0.333333 0.918054 Sb\n0.333333 0.666667 0.346915 Sb\n0.333333 0.666667 0.081946 Sb\n0.666667 0.333333 0.653085 Sb\n0.333333 0.666667 0.847641 Te\n0.666667 0.333333 0.152359 Te\n0.000000 0.000000 0.723329 Te\n0.666667 0.333333 0.430010 Te\n0.333333 0.666667 0.569990 Te\n0.000000 0.000000 0.000000 Te\n0.000000 0.000000 0.276671 Te\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ge",
"Sb",
"Te"
],
"chemical_system": "Ge-Sb-Te",
"density": 6.130301643130568,
"density_atomic": 0.03049188321866869,
"volume": 393.54735533858354,
"volume_molar": 19.74997974645573,
"formula_full": "Ge1 Sb4 Te7",
"formula_reduced": "GeSb4Te7",
"formula_anonymous": "AB4C7",
"energy": -47.53445255,
"energy_per_atom": -3.9612043791666665,
"energy_above_hull": null,
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"energy_uncorrected": -44.58045255,
"band_gap": 0.2411999999999992,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0087713,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.357000Z",
"spacegroup": 164
},
{
"id": "mp-1173652",
"created_at": "2022-09-04T14:41:13.027598Z",
"structure_string": "Na2 Mg4 Fe6 P8 H36 O52\n1.0\n13.264769 0.000000 0.000000\n0.000000 9.542399 0.000000\n0.000000 7.168906 10.427929\nNa Mg Fe P H O\n2 4 6 8 36 52\ndirect\n0.862878 0.000000 0.750000 Na\n0.137122 0.000000 0.250000 Na\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.479729 0.500000 0.250000 Mg\n0.520271 0.500000 0.750000 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.405306 0.000000 0.250000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.594694 0.000000 0.750000 Fe\n0.675533 0.712804 0.048710 P\n0.675533 0.287196 0.451290 P\n0.712119 0.056002 0.368185 P\n0.712119 0.943998 0.131815 P\n0.287881 0.056002 0.868185 P\n0.287881 0.943998 0.631815 P\n0.324467 0.712804 0.548710 P\n0.324467 0.287196 0.951290 P\n0.102037 0.568737 0.806102 H\n0.102037 0.431263 0.693898 H\n0.254022 0.577783 0.607613 H\n0.254022 0.422217 0.892387 H\n0.653586 0.166901 0.840897 H\n0.653586 0.833099 0.659103 H\n0.246549 0.173273 0.663854 H\n0.246549 0.826727 0.836146 H\n0.296703 0.530759 0.324238 H\n0.296703 0.469241 0.175762 H\n0.873012 0.168789 0.038863 H\n0.873012 0.831211 0.461137 H\n0.626093 0.609511 0.875217 H\n0.626093 0.390489 0.624783 H\n0.939036 0.192563 0.176722 H\n0.939036 0.807437 0.323278 H\n0.904302 0.760606 0.690208 H\n0.904302 0.239394 0.809792 H\n0.095698 0.760606 0.190208 H\n0.095698 0.239394 0.309792 H\n0.060964 0.192563 0.676722 H\n0.060964 0.807437 0.823278 H\n0.373907 0.609511 0.375217 H\n0.373907 0.390489 0.124783 H\n0.126988 0.168789 0.538863 H\n0.126988 0.831211 0.961137 H\n0.703297 0.530759 0.824238 H\n0.703297 0.469241 0.675762 H\n0.753451 0.173273 0.163854 H\n0.753451 0.826727 0.336146 H\n0.346414 0.166901 0.340897 H\n0.346414 0.833099 0.159103 H\n0.745978 0.577783 0.107613 H\n0.745978 0.422217 0.392387 H\n0.897963 0.568737 0.306102 H\n0.897963 0.431263 0.193898 H\n0.948196 0.206926 0.012689 O\n0.948196 0.793074 0.487311 O\n0.264502 0.858441 0.554433 O\n0.264502 0.141559 0.945567 O\n0.071289 0.126190 0.339121 O\n0.071289 0.873810 0.160879 O\n0.239211 0.193621 0.733832 O\n0.239211 0.806379 0.766168 O\n0.768742 0.887619 0.434235 O\n0.768742 0.112381 0.065765 O\n0.895985 0.495249 0.398991 O\n0.895985 0.504751 0.101009 O\n0.424829 0.674044 0.619320 O\n0.424829 0.325956 0.880680 O\n0.407123 0.894606 0.152329 O\n0.407123 0.105394 0.347671 O\n0.811670 0.466083 0.715585 O\n0.811670 0.533917 0.784415 O\n0.666907 0.221847 0.592410 O\n0.666907 0.778153 0.907590 O\n0.994827 0.214605 0.117272 O\n0.994827 0.785395 0.382728 O\n0.600459 0.965791 0.139065 O\n0.600459 0.034209 0.360935 O\n0.627204 0.466305 0.654233 O\n0.627204 0.533695 0.845767 O\n0.372796 0.466305 0.154233 O\n0.372796 0.533695 0.345767 O\n0.399541 0.965791 0.639065 O\n0.399541 0.034209 0.860935 O\n0.005173 0.214605 0.617272 O\n0.005173 0.785395 0.882728 O\n0.333093 0.221847 0.092410 O\n0.333093 0.778153 0.407590 O\n0.188330 0.466083 0.215585 O\n0.188330 0.533917 0.284415 O\n0.592877 0.894606 0.652329 O\n0.592877 0.105394 0.847671 O\n0.575171 0.674044 0.119320 O\n0.575171 0.325956 0.380680 O\n0.104015 0.495249 0.898991 O\n0.104015 0.504751 0.601009 O\n0.231258 0.887619 0.934235 O\n0.231258 0.112381 0.565765 O\n0.760789 0.193621 0.233832 O\n0.760789 0.806379 0.266168 O\n0.928711 0.126190 0.839121 O\n0.928711 0.873810 0.660879 O\n0.735498 0.858441 0.054433 O\n0.735498 0.141559 0.445567 O\n0.051804 0.206926 0.512689 O\n0.051804 0.793074 0.987311 O\n",
"nsites": 108,
"nelements": 6,
"elements": [
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"Mg",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Mg-Na-O-P",
"density": 2.005707983563118,
"density_atomic": 0.08182168645901954,
"volume": 1319.9434608829763,
"volume_molar": 7.360078996924849,
"formula_full": "Na2 Mg4 Fe6 P8 H36 O52",
"formula_reduced": "NaMg2Fe3P4(H9O13)2",
"formula_anonymous": "AB2C3D4E18F26",
"energy": -644.6053958,
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"updated_at": "2021-11-28T01:35:13.170000Z",
"spacegroup": 13
},
{
"id": "mp-1234337",
"created_at": "2022-09-04T14:41:13.031949Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.159667 5.275059 6.701824\n3.114852 5.275492 -6.721635\n-5.987871 0.038702 -6.580863\nMg Ag Pb O\n1 14 6 18\ndirect\n0.575892 0.077613 0.739768 Mg\n0.861599 0.161885 0.658538 Ag\n0.153432 0.343950 0.834478 Ag\n0.670852 0.801881 0.832488 Ag\n0.499181 0.023181 0.436094 Ag\n0.069876 0.902205 0.929315 Ag\n0.251848 0.748992 0.735829 Ag\n0.411275 0.594473 0.587408 Ag\n0.596727 0.409853 0.420862 Ag\n0.752033 0.259329 0.250241 Ag\n0.929613 0.084604 0.076619 Ag\n0.008022 0.503142 0.495110 Ag\n0.842230 0.667339 0.166906 Ag\n0.170203 0.835940 0.324053 Ag\n0.500347 0.508931 0.020307 Ag\n0.441944 0.201240 0.898581 Pb\n0.832133 0.489767 0.831381 Pb\n0.170983 0.165787 0.490402 Pb\n0.838192 0.829251 0.491953 Pb\n0.167124 0.497371 0.171165 Pb\n0.506363 0.830522 0.166451 Pb\n0.777250 0.217509 0.833020 O\n0.564517 0.470078 0.829756 O\n0.902247 0.096176 0.467522 O\n0.176218 0.150290 0.762546 O\n0.857681 0.763445 0.762377 O\n0.494003 0.877749 0.892783 O\n0.109126 0.527766 0.899306 O\n0.434188 0.175999 0.546506 O\n0.824105 0.561841 0.552722 O\n0.517795 0.081831 0.164229 O\n0.191609 0.436645 0.444361 O\n0.901878 0.482959 0.111019 O\n0.571593 0.807230 0.438236 O\n0.139985 0.236825 0.223443 O\n0.773307 0.848291 0.218749 O\n0.436828 0.560567 0.202535 O\n0.109181 0.896993 0.508059 O\n0.235186 0.768269 0.146586 O\n",
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"elements": [
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],
"chemical_system": "Ag-Mg-O-Pb",
"density": 7.93146578837536,
"density_atomic": 0.06076402528997477,
"volume": 641.8271306728993,
"volume_molar": 9.91070083204901,
"formula_full": "Mg1 Ag14 Pb6 O18",
"formula_reduced": "MgAg14(PbO3)6",
"formula_anonymous": "AB6C14D18",
"energy": -185.01803447,
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"total_magnetization": 2e-07,
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"updated_at": "2021-11-28T01:35:23.217000Z",
"spacegroup": 1
},
{
"id": "mp-1197200",
"created_at": "2022-09-04T14:41:13.051363Z",
"structure_string": "Zn89 Cr4 Au10\n1.0\n0.000000 9.269124 9.269124\n9.269124 0.000000 9.269124\n9.269124 9.269124 0.000000\nZn Cr Au\n89 4 10\ndirect\n0.053503 0.053503 0.839492 Zn\n0.053503 0.839492 0.053503 Zn\n0.839492 0.053503 0.053503 Zn\n0.053503 0.053503 0.053503 Zn\n0.184883 0.184883 0.815117 Zn\n0.815117 0.184883 0.815117 Zn\n0.184883 0.815117 0.815117 Zn\n0.815117 0.815117 0.184883 Zn\n0.184883 0.815117 0.184883 Zn\n0.815117 0.184883 0.184883 Zn\n0.024987 0.283541 0.666485 Zn\n0.024987 0.024987 0.666485 Zn\n0.283541 0.024987 0.666485 Zn\n0.024987 0.666485 0.283541 Zn\n0.283541 0.666485 0.024987 Zn\n0.024987 0.666485 0.024987 Zn\n0.666485 0.024987 0.024987 Zn\n0.666485 0.283541 0.024987 Zn\n0.666485 0.024987 0.283541 Zn\n0.283541 0.024987 0.024987 Zn\n0.024987 0.024987 0.283541 Zn\n0.024987 0.283541 0.024987 Zn\n0.644981 0.644981 0.855019 Zn\n0.855019 0.644981 0.855019 Zn\n0.644981 0.855019 0.855019 Zn\n0.855019 0.855019 0.644981 Zn\n0.644981 0.855019 0.644981 Zn\n0.855019 0.644981 0.644981 Zn\n0.775048 0.441829 0.008075 Zn\n0.775048 0.775048 0.008075 Zn\n0.441829 0.775048 0.008075 Zn\n0.775048 0.008075 0.441829 Zn\n0.441829 0.008075 0.775048 Zn\n0.775048 0.008075 0.775048 Zn\n0.008075 0.775048 0.775048 Zn\n0.008075 0.441829 0.775048 Zn\n0.008075 0.775048 0.441829 Zn\n0.441829 0.775048 0.775048 Zn\n0.775048 0.775048 0.441829 Zn\n0.775048 0.441829 0.775048 Zn\n0.500000 0.500000 0.500000 Zn\n0.414589 0.414589 0.756232 Zn\n0.414589 0.756232 0.414589 Zn\n0.756232 0.414589 0.414589 Zn\n0.414589 0.414589 0.414589 Zn\n0.652834 0.443398 0.250933 Zn\n0.652834 0.652834 0.250933 Zn\n0.443398 0.652834 0.250933 Zn\n0.652834 0.250933 0.443398 Zn\n0.443398 0.250933 0.652834 Zn\n0.652834 0.250933 0.652834 Zn\n0.250933 0.652834 0.652834 Zn\n0.250933 0.443398 0.652834 Zn\n0.250933 0.652834 0.443398 Zn\n0.443398 0.652834 0.652834 Zn\n0.652834 0.652834 0.443398 Zn\n0.652834 0.443398 0.652834 Zn\n0.525870 0.851132 0.097129 Zn\n0.525870 0.525870 0.097129 Zn\n0.851132 0.525870 0.097129 Zn\n0.525870 0.097129 0.851132 Zn\n0.851132 0.097129 0.525870 Zn\n0.525870 0.097129 0.525870 Zn\n0.097129 0.525870 0.525870 Zn\n0.097129 0.851132 0.525870 Zn\n0.097129 0.525870 0.851132 Zn\n0.851132 0.525870 0.525870 Zn\n0.525870 0.525870 0.851132 Zn\n0.525870 0.851132 0.525870 Zn\n0.319745 0.319745 0.040765 Zn\n0.319745 0.040765 0.319745 Zn\n0.040765 0.319745 0.319745 Zn\n0.319745 0.319745 0.319745 Zn\n0.170651 0.170651 0.488046 Zn\n0.170651 0.488046 0.170651 Zn\n0.488046 0.170651 0.170651 Zn\n0.170651 0.170651 0.170651 Zn\n0.270436 0.894765 0.564364 Zn\n0.270436 0.270436 0.564364 Zn\n0.894765 0.270436 0.564364 Zn\n0.270436 0.564364 0.894765 Zn\n0.894765 0.564364 0.270436 Zn\n0.270436 0.564364 0.270436 Zn\n0.564364 0.270436 0.270436 Zn\n0.564364 0.894765 0.270436 Zn\n0.564364 0.270436 0.894765 Zn\n0.894765 0.270436 0.270436 Zn\n0.270436 0.270436 0.894765 Zn\n0.270436 0.894765 0.270436 Zn\n0.649103 0.649103 0.052690 Cr\n0.649103 0.052690 0.649103 Cr\n0.052690 0.649103 0.649103 Cr\n0.649103 0.649103 0.649103 Cr\n0.912835 0.912835 0.261494 Au\n0.912835 0.261494 0.912835 Au\n0.261494 0.912835 0.912835 Au\n0.912835 0.912835 0.912835 Au\n0.079480 0.079480 0.420520 Au\n0.420520 0.079480 0.420520 Au\n0.079480 0.420520 0.420520 Au\n0.420520 0.420520 0.079480 Au\n0.079480 0.420520 0.079480 Au\n0.420520 0.079480 0.079480 Au\n",
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"elements": [
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"Cr",
"Au"
],
"chemical_system": "Au-Cr-Zn",
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