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{
"id": "mp-863024",
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"structure_string": "Rb4 Ba4 Ta4 S16\n1.0\n7.115353 0.000000 0.000000\n0.000000 9.467714 0.000000\n0.000000 0.000000 12.643346\nRb Ba Ta S\n4 4 4 16\ndirect\n0.750000 0.362986 0.088400 Rb\n0.250000 0.137014 0.588400 Rb\n0.750000 0.862986 0.411600 Rb\n0.250000 0.637014 0.911600 Rb\n0.750000 0.020173 0.825204 Ba\n0.250000 0.479827 0.325204 Ba\n0.750000 0.520173 0.674796 Ba\n0.250000 0.979827 0.174796 Ba\n0.750000 0.269510 0.421242 Ta\n0.250000 0.230490 0.921242 Ta\n0.750000 0.769510 0.078758 Ta\n0.250000 0.730490 0.578758 Ta\n0.750000 0.194065 0.592931 S\n0.250000 0.305935 0.092931 S\n0.750000 0.694065 0.907069 S\n0.250000 0.805935 0.407069 S\n0.750000 0.010465 0.084530 S\n0.250000 0.489535 0.584530 S\n0.750000 0.510465 0.415470 S\n0.250000 0.989535 0.915470 S\n0.008305 0.184327 0.337450 S\n0.991695 0.315673 0.837450 S\n0.491695 0.684327 0.162550 S\n0.508305 0.815673 0.662550 S\n0.991695 0.815673 0.662550 S\n0.008305 0.684327 0.162550 S\n0.508305 0.315673 0.837450 S\n0.491695 0.184327 0.337450 S\n",
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{
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"structure_string": "Rb6 Mg6 F18\n1.0\n3.453438 -5.981530 0.000000\n3.453438 5.981530 0.000000\n0.000000 0.000000 14.358365\nRb Mg F\n6 6 18\ndirect\n0.333333 0.666667 0.137837 Rb\n0.333333 0.666667 0.362163 Rb\n0.666667 0.333333 0.862163 Rb\n0.666667 0.333333 0.637837 Rb\n0.000000 0.000000 0.250000 Rb\n0.000000 0.000000 0.750000 Rb\n0.333333 0.666667 0.659495 Mg\n0.666667 0.333333 0.159495 Mg\n0.666667 0.333333 0.340505 Mg\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.840505 Mg\n0.000000 0.000000 0.000000 Mg\n0.544153 0.455847 0.250000 F\n0.730790 0.865395 0.084812 F\n0.730790 0.865395 0.415188 F\n0.269210 0.134605 0.915188 F\n0.134605 0.865395 0.084812 F\n0.865395 0.134605 0.584812 F\n0.455847 0.911694 0.750000 F\n0.134605 0.865395 0.415188 F\n0.134605 0.269210 0.415188 F\n0.544153 0.088306 0.250000 F\n0.269210 0.134605 0.584812 F\n0.134605 0.269210 0.084812 F\n0.865395 0.134605 0.915188 F\n0.088306 0.544153 0.750000 F\n0.455847 0.544153 0.750000 F\n0.911694 0.455847 0.250000 F\n0.865395 0.730790 0.915188 F\n0.865395 0.730790 0.584812 F\n",
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"volume": 593.1969830874103,
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"formula_full": "Rb6 Mg6 F18",
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"spacegroup": 194
},
{
"id": "mp-13973",
"created_at": "2022-09-04T14:45:57.685480Z",
"structure_string": "Gd2 Se1 O2\n1.0\n1.954665 -3.385579 0.000000\n1.954665 3.385579 0.000000\n0.000000 0.000000 6.918676\nGd Se O\n2 1 2\ndirect\n0.666667 0.333333 0.710303 Gd\n0.333333 0.666667 0.289697 Gd\n0.000000 0.000000 0.000000 Se\n0.666667 0.333333 0.374426 O\n0.333333 0.666667 0.625574 O\n",
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"density": 7.7152202870325075,
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},
{
"id": "mp-1206493",
"created_at": "2022-09-04T14:45:57.691881Z",
"structure_string": "K2 Cd1 As2\n1.0\n3.552581 0.000000 0.000000\n0.000000 3.552581 0.000000\n0.000000 0.000000 15.234230\nK Cd As\n2 1 2\ndirect\n0.500000 0.500000 0.635373 K\n0.500000 0.500000 0.364627 K\n0.500000 0.500000 0.000000 Cd\n0.500000 0.500000 0.164710 As\n0.500000 0.500000 0.835290 As\n",
"nsites": 5,
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"elements": [
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"density": 2.9403225244678297,
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"formula_full": "K2 Cd1 As2",
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"updated_at": "2021-11-28T01:37:11.160000Z",
"spacegroup": 123
},
{
"id": "mp-1071422",
"created_at": "2022-09-04T14:45:57.693823Z",
"structure_string": "Ce2 Ag4\n1.0\n-2.489575 3.265021 4.281735\n2.489575 -3.265021 4.281735\n2.489575 3.265021 -4.281735\nCe Ag\n2 4\ndirect\n0.231953 0.481953 0.750000 Ce\n0.768047 0.518047 0.250000 Ce\n0.352681 0.833534 0.519147 Ag\n0.647319 0.166466 0.480853 Ag\n0.185612 0.166466 0.019147 Ag\n0.814388 0.833534 0.980853 Ag\n",
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"volume": 139.21658280371716,
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"formula_full": "Ce2 Ag4",
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"formula_anonymous": "AB2",
"energy": -24.27597439,
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"spacegroup": 74
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{
"id": "mp-1188853",
"created_at": "2022-09-04T14:45:57.700667Z",
"structure_string": "Ca4 Tc4 O12\n1.0\n5.441568 0.000000 0.000000\n0.000000 5.619864 0.000000\n0.000000 0.000000 7.777153\nCa Tc O\n4 4 12\ndirect\n0.011748 0.448124 0.250000 Ca\n0.488252 0.948124 0.250000 Ca\n0.988252 0.551876 0.750000 Ca\n0.511748 0.051876 0.750000 Ca\n0.500000 0.500000 0.000000 Tc\n0.000000 0.000000 0.500000 Tc\n0.500000 0.500000 0.500000 Tc\n0.000000 0.000000 0.000000 Tc\n0.908309 0.030680 0.250000 O\n0.591691 0.530680 0.250000 O\n0.091691 0.969320 0.750000 O\n0.408309 0.469320 0.750000 O\n0.199544 0.703778 0.047859 O\n0.300456 0.203778 0.452141 O\n0.800456 0.296222 0.547859 O\n0.699544 0.796222 0.952141 O\n0.800456 0.296222 0.952141 O\n0.699544 0.796222 0.547859 O\n0.199544 0.703778 0.452141 O\n0.300456 0.203778 0.047859 O\n",
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"density": 5.19672107944986,
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"volume": 237.83212124764265,
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"formula_full": "Ca4 Tc4 O12",
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{
"id": "mp-1227610",
"created_at": "2022-09-04T14:45:57.614158Z",
"structure_string": "Ba2 Sr2 Si8 N8 O8\n1.0\n7.349225 0.000000 0.000000\n0.850942 7.347276 0.000000\n1.713175 0.064571 7.248509\nBa Sr Si N O\n2 2 8 8 8\ndirect\n0.704148 0.821578 0.790529 Ba\n0.708322 0.314079 0.758278 Ba\n0.212324 0.812553 0.749305 Sr\n0.202409 0.313854 0.784504 Sr\n0.373979 0.401393 0.214349 Si\n0.579130 0.646156 0.406175 Si\n0.989600 0.554121 0.414734 Si\n0.786796 0.304294 0.216646 Si\n0.278887 0.807454 0.214892 Si\n0.083507 0.146649 0.413934 Si\n0.877933 0.898650 0.219278 Si\n0.486271 0.056349 0.411110 Si\n0.205625 0.590200 0.274022 N\n0.308418 0.219571 0.367292 N\n0.430850 0.839532 0.361656 N\n0.583791 0.463608 0.261775 N\n0.806988 0.714762 0.371175 N\n0.929033 0.336921 0.372832 N\n0.706061 0.088044 0.272326 N\n0.078000 0.962759 0.279015 N\n0.996330 0.560126 0.634967 O\n0.903590 0.314519 0.006031 O\n0.376601 0.823572 0.998915 O\n0.479100 0.065794 0.633613 O\n0.507098 0.590254 0.624864 O\n0.925810 0.837707 0.006168 O\n0.399440 0.342439 0.002881 O\n0.030162 0.088362 0.633932 O\n",
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"formula_full": "Ba2 Sr2 Si8 N8 O8",
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{
"id": "mp-1206627",
"created_at": "2022-09-04T14:45:57.619324Z",
"structure_string": "Pr1 Zn2 As1 O2\n1.0\n3.598663 0.000000 0.000000\n0.000000 3.598663 0.000000\n0.000000 0.000000 12.480520\nPr Zn As O\n1 2 1 2\ndirect\n0.500000 0.500000 0.500000 Pr\n0.500000 0.500000 0.182695 Zn\n0.500000 0.500000 0.817305 Zn\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.676376 O\n0.500000 0.500000 0.323624 O\n",
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{
"id": "mp-1209406",
"created_at": "2022-09-04T14:45:57.621357Z",
"structure_string": "Rb4 Ho8 Cl28\n1.0\n6.988449 0.000000 0.000000\n0.000000 12.656221 0.000000\n0.000000 0.000000 13.424909\nRb Ho Cl\n4 8 28\ndirect\n0.250000 0.804295 0.041545 Rb\n0.750000 0.195705 0.958455 Rb\n0.750000 0.304295 0.458455 Rb\n0.250000 0.695705 0.541545 Rb\n0.250000 0.460166 0.237079 Ho\n0.750000 0.539834 0.762921 Ho\n0.750000 0.960166 0.262921 Ho\n0.250000 0.039834 0.737079 Ho\n0.250000 0.157253 0.249902 Ho\n0.750000 0.842747 0.750098 Ho\n0.750000 0.657253 0.250098 Ho\n0.250000 0.342747 0.749902 Ho\n0.010928 0.306805 0.175406 Cl\n0.989072 0.693195 0.824594 Cl\n0.989072 0.806805 0.324594 Cl\n0.510928 0.693195 0.824594 Cl\n0.010928 0.193195 0.675406 Cl\n0.489072 0.306805 0.175406 Cl\n0.489072 0.193195 0.675406 Cl\n0.510928 0.806805 0.324594 Cl\n0.010454 0.577612 0.122549 Cl\n0.989546 0.422388 0.877451 Cl\n0.989546 0.077612 0.377451 Cl\n0.510454 0.422388 0.877451 Cl\n0.010454 0.922388 0.622549 Cl\n0.489546 0.577612 0.122549 Cl\n0.489546 0.922388 0.622549 Cl\n0.510454 0.077612 0.377451 Cl\n0.009539 0.039749 0.133896 Cl\n0.990461 0.960251 0.866104 Cl\n0.990461 0.539749 0.366104 Cl\n0.509539 0.960251 0.866104 Cl\n0.009539 0.460251 0.633896 Cl\n0.490461 0.039749 0.133896 Cl\n0.490461 0.460251 0.633896 Cl\n0.509539 0.539749 0.366104 Cl\n0.250000 0.311812 0.390601 Cl\n0.750000 0.688188 0.609399 Cl\n0.750000 0.811812 0.109399 Cl\n0.250000 0.188188 0.890601 Cl\n",
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{
"id": "mp-1174150",
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"structure_string": "Li6 Mn2 Co2 O10\n1.0\n1.451867 6.380335 0.000000\n-1.451867 6.380335 0.000000\n0.000000 1.868408 9.686627\nLi Mn Co O\n6 2 2 10\ndirect\n0.706877 0.706877 0.893920 Li\n0.094088 0.094088 0.704660 Li\n0.303236 0.303236 0.084638 Li\n0.899232 0.899232 0.305750 Li\n0.497484 0.497484 0.505559 Li\n0.397626 0.397626 0.804008 Li\n0.995214 0.995214 0.996109 Mn\n0.199913 0.199913 0.402115 Mn\n0.811621 0.811621 0.613583 Co\n0.601060 0.601060 0.196013 Co\n0.543768 0.543768 0.870224 O\n0.945293 0.945293 0.643432 O\n0.141495 0.141495 0.054839 O\n0.743221 0.743221 0.269132 O\n0.336428 0.336428 0.453888 O\n0.860567 0.860567 0.956935 O\n0.249171 0.249171 0.736297 O\n0.457254 0.457254 0.135780 O\n0.060707 0.060707 0.342868 O\n0.655744 0.655744 0.530251 O\n",
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{
"id": "mp-542704",
"created_at": "2022-09-04T14:45:57.646941Z",
"structure_string": "Cs4 H4 C4 O8\n1.0\n4.920417 0.000000 0.000000\n0.000000 8.073416 0.000000\n0.000000 0.000000 9.729921\nCs H C O\n4 4 4 8\ndirect\n0.950403 0.000000 0.250000 Cs\n0.049597 0.500000 0.750000 Cs\n0.049597 0.000000 0.750000 Cs\n0.950403 0.500000 0.250000 Cs\n0.563794 0.250000 0.970874 H\n0.563794 0.750000 0.529126 H\n0.436206 0.750000 0.029126 H\n0.436206 0.250000 0.470874 H\n0.393483 0.250000 0.047742 C\n0.393483 0.750000 0.452258 C\n0.606517 0.750000 0.952258 C\n0.606517 0.250000 0.547742 C\n0.461999 0.250000 0.173637 O\n0.461999 0.750000 0.326363 O\n0.538001 0.750000 0.826363 O\n0.538001 0.250000 0.673637 O\n0.153723 0.250000 0.999498 O\n0.153723 0.750000 0.500502 O\n0.846277 0.750000 0.000502 O\n0.846277 0.250000 0.499498 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Cs",
"H",
"C",
"O"
],
"chemical_system": "C-Cs-H-O",
"density": 3.0575415123900265,
"density_atomic": 0.051744171806368734,
"volume": 386.5169603031191,
"volume_molar": 11.638297705363577,
"formula_full": "Cs4 H4 C4 O8",
"formula_reduced": "CsHCO2",
"formula_anonymous": "ABCD2",
"energy": -124.92643476,
"energy_per_atom": -6.246321738000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.43043476,
"band_gap": 4.4195,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.145000Z",
"spacegroup": 57
},
{
"id": "mp-29276",
"created_at": "2022-09-04T14:45:57.648909Z",
"structure_string": "Cd4 P12 O34\n1.0\n18.388177 0.000000 0.000000\n0.000000 5.611782 0.000000\n0.000000 2.811082 7.184328\nCd P O\n4 12 34\ndirect\n0.072942 0.095144 0.143939 Cd\n0.572942 0.904856 0.356061 Cd\n0.927058 0.904856 0.856061 Cd\n0.427058 0.095144 0.643939 Cd\n0.029678 0.492423 0.694765 P\n0.529678 0.507577 0.805235 P\n0.970322 0.507577 0.305235 P\n0.470322 0.492423 0.194765 P\n0.168175 0.736981 0.581096 P\n0.668175 0.263019 0.918904 P\n0.831825 0.263019 0.418904 P\n0.331825 0.736981 0.081096 P\n0.178232 0.707256 0.977545 P\n0.678232 0.292744 0.522455 P\n0.821768 0.292744 0.022455 P\n0.321768 0.707256 0.477545 P\n0.012150 0.233929 0.839891 O\n0.512150 0.766071 0.660109 O\n0.987850 0.766071 0.160109 O\n0.487850 0.233929 0.339891 O\n0.010831 0.733456 0.723815 O\n0.510831 0.266544 0.776185 O\n0.989169 0.266544 0.276185 O\n0.489169 0.733456 0.223815 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.117318 0.491435 0.656963 O\n0.617318 0.508565 0.843037 O\n0.882682 0.508565 0.343037 O\n0.382682 0.491435 0.156963 O\n0.139001 0.952821 0.421996 O\n0.639001 0.047179 0.078004 O\n0.238731 0.604781 0.539705 O\n0.738731 0.395219 0.960295 O\n0.761269 0.395219 0.460295 O\n0.261269 0.604781 0.039705 O\n0.335134 0.933386 0.530796 O\n0.835134 0.066614 0.969204 O\n0.664866 0.066614 0.469204 O\n0.164866 0.933386 0.030796 O\n0.369569 0.479471 0.538979 O\n0.869569 0.520529 0.961021 O\n0.630431 0.520529 0.461021 O\n0.130431 0.479471 0.038979 O\n0.312752 0.819232 0.250683 O\n0.812752 0.180768 0.249317 O\n0.687248 0.180768 0.749317 O\n0.187248 0.819232 0.750683 O\n0.360999 0.952821 0.921996 O\n0.860999 0.047179 0.578004 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P",
"density": 3.0581187821100864,
"density_atomic": 0.06744416548258418,
"volume": 741.3539724635082,
"volume_molar": 8.92907595032082,
"formula_full": "Cd4 P12 O34",
"formula_reduced": "Cd2P6O17",
"formula_anonymous": "A2B6C17",
"energy": -359.63980958,
"energy_per_atom": -7.1927961916,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.28180958,
"band_gap": 4.2535,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021809,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.706000Z",
"spacegroup": 14
}
]
}