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{
"id": "mp-1179753",
"created_at": "2022-09-04T14:42:59.756727Z",
"structure_string": "Rb1 Cu3 Si1 Se4\n1.0\n6.229104 0.000000 0.000000\n0.000000 6.229104 0.000000\n0.000000 0.000000 6.229104\nRb Cu Si Se\n1 3 1 4\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Si\n0.209754 0.209754 0.209754 Se\n0.790246 0.790246 0.209754 Se\n0.209754 0.790246 0.790246 Se\n0.790246 0.209754 0.790246 Se\n",
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{
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"structure_string": "Rb4 Cu4 Sn2 S8\n1.0\n-2.740345 5.877584 6.928991\n2.740345 -5.877584 6.928991\n2.740345 5.877584 -6.928991\nRb Cu Sn S\n4 4 2 8\ndirect\n0.624333 0.771647 0.395979 Rb\n0.875667 0.271647 0.147314 Rb\n0.124333 0.728353 0.852686 Rb\n0.375667 0.228353 0.604021 Rb\n0.024540 0.750000 0.274540 Cu\n0.475460 0.750000 0.725460 Cu\n0.975460 0.250000 0.725460 Cu\n0.524540 0.250000 0.274540 Cu\n0.750000 0.750000 0.000000 Sn\n0.250000 0.250000 0.000000 Sn\n0.718993 0.621553 0.638190 S\n0.781007 0.419197 0.902560 S\n0.516637 0.878447 0.097440 S\n0.983363 0.080803 0.361810 S\n0.281007 0.378447 0.361810 S\n0.218993 0.580803 0.097440 S\n0.016637 0.919197 0.638190 S\n0.483363 0.121553 0.902560 S\n",
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"updated_at": "2021-11-28T01:35:35.295000Z",
"spacegroup": 72
},
{
"id": "mp-541407",
"created_at": "2022-09-04T14:41:54.752727Z",
"structure_string": "Rb8 Cu8 Sn8 S24\n1.0\n5.595684 5.594610 0.000000\n-5.595684 5.594610 0.000000\n0.000000 2.803380 20.296889\nRb Cu Sn S\n8 8 8 24\ndirect\n0.601988 0.727652 0.589994 Rb\n0.272348 0.398012 0.910006 Rb\n0.398012 0.272348 0.410006 Rb\n0.727652 0.601988 0.089994 Rb\n0.896874 0.272597 0.410247 Rb\n0.727403 0.103126 0.089753 Rb\n0.103126 0.727403 0.589753 Rb\n0.272597 0.896874 0.910247 Rb\n0.563786 0.436214 0.750000 Cu\n0.436214 0.563786 0.250000 Cu\n0.562150 0.940067 0.750070 Cu\n0.059933 0.437850 0.749930 Cu\n0.437850 0.059933 0.249930 Cu\n0.940067 0.562150 0.250070 Cu\n0.062521 0.937479 0.750000 Cu\n0.937479 0.062521 0.250000 Cu\n0.842847 0.217379 0.628742 Sn\n0.782621 0.157153 0.871258 Sn\n0.157153 0.782621 0.371258 Sn\n0.217379 0.842847 0.128742 Sn\n0.342668 0.218073 0.629378 Sn\n0.781927 0.657332 0.870622 Sn\n0.657332 0.781927 0.370622 Sn\n0.218073 0.342668 0.129378 Sn\n0.327657 0.941526 0.689251 S\n0.058474 0.672343 0.810749 S\n0.672343 0.058474 0.310749 S\n0.941526 0.327657 0.189251 S\n0.327258 0.463461 0.689803 S\n0.536539 0.672742 0.810197 S\n0.672742 0.536539 0.310197 S\n0.463461 0.327258 0.189803 S\n0.827957 0.941310 0.687566 S\n0.058690 0.172043 0.812434 S\n0.172043 0.058690 0.312434 S\n0.941310 0.827957 0.187566 S\n0.827836 0.465334 0.686931 S\n0.534666 0.172164 0.813069 S\n0.172164 0.534666 0.313069 S\n0.465334 0.827836 0.186931 S\n0.610789 0.236883 0.551922 S\n0.763117 0.389211 0.948078 S\n0.389211 0.763117 0.448078 S\n0.236883 0.610789 0.051922 S\n0.113410 0.237219 0.551887 S\n0.762781 0.886590 0.948113 S\n0.886590 0.762781 0.448113 S\n0.237219 0.113410 0.051887 S\n",
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"elements": [
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"density": 3.8041804174150795,
"density_atomic": 0.03777102467587737,
"volume": 1270.8154044508995,
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"formula_full": "Rb8 Cu8 Sn8 S24",
"formula_reduced": "RbCuSnS3",
"formula_anonymous": "ABCD3",
"energy": -214.648782,
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"updated_at": "2021-11-28T01:35:32.080000Z",
"spacegroup": 15
},
{
"id": "mp-1179752",
"created_at": "2022-09-04T14:42:13.280181Z",
"structure_string": "Rb1 Cu3 Sn1 Se4\n1.0\n6.367838 0.000000 0.000000\n0.000000 6.367838 0.000000\n0.000000 0.000000 6.367838\nRb Cu Sn Se\n1 3 1 4\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Sn\n0.225304 0.225304 0.225304 Se\n0.774696 0.774696 0.225304 Se\n0.225304 0.774696 0.774696 Se\n0.774696 0.225304 0.774696 Se\n",
"nsites": 9,
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"elements": [
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"Se"
],
"chemical_system": "Cu-Rb-Se-Sn",
"density": 4.570170298719377,
"density_atomic": 0.03485511264526847,
"volume": 258.2117605412971,
"volume_molar": 17.277639642967838,
"formula_full": "Rb1 Cu3 Sn1 Se4",
"formula_reduced": "RbCu3SnSe4",
"formula_anonymous": "ABC3D4",
"energy": -34.76935173,
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"total_magnetization": 6.19e-05,
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"updated_at": "2021-11-28T01:35:39.417000Z",
"spacegroup": 215
},
{
"id": "mp-1209173",
"created_at": "2022-09-04T14:42:56.445578Z",
"structure_string": "Rb4 Cu4 Te4 S12\n1.0\n10.632661 0.000000 0.000000\n0.000000 7.523339 0.000000\n0.000000 2.248745 7.915067\nRb Cu Te S\n4 4 4 12\ndirect\n0.236923 0.473860 0.884405 Rb\n0.763077 0.526140 0.115595 Rb\n0.736923 0.526140 0.615595 Rb\n0.263077 0.473860 0.384405 Rb\n0.249708 0.916685 0.520688 Cu\n0.750292 0.083315 0.479312 Cu\n0.749708 0.083315 0.979312 Cu\n0.250292 0.916685 0.020688 Cu\n0.497918 0.935802 0.767321 Te\n0.502082 0.064198 0.232679 Te\n0.997918 0.064198 0.732679 Te\n0.002082 0.935802 0.267321 Te\n0.064248 0.746807 0.539794 S\n0.935752 0.253193 0.460206 S\n0.564248 0.253193 0.960206 S\n0.435752 0.746807 0.039794 S\n0.726053 0.895488 0.774876 S\n0.273947 0.104512 0.225124 S\n0.226053 0.104512 0.725124 S\n0.773947 0.895488 0.274876 S\n0.434028 0.744324 0.590614 S\n0.565972 0.255676 0.409386 S\n0.934028 0.255676 0.909386 S\n0.065972 0.744324 0.090614 S\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.9110021029587996,
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"volume": 633.150850319333,
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"formula_full": "Rb4 Cu4 Te4 S12",
"formula_reduced": "RbCuTeS3",
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"updated_at": "2021-11-28T01:36:06.468000Z",
"spacegroup": 14
},
{
"id": "mp-1111733",
"created_at": "2022-09-04T14:42:17.571504Z",
"structure_string": "Rb2 Dy1 Ag1 Cl6\n1.0\n0.000000 5.382395 5.382395\n5.382395 0.000000 5.382395\n5.382395 5.382395 0.000000\nRb Dy Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Ag\n0.755418 0.244582 0.244582 Cl\n0.244582 0.244582 0.755418 Cl\n0.244582 0.755418 0.755418 Cl\n0.244582 0.755418 0.244582 Cl\n0.755418 0.244582 0.755418 Cl\n0.755418 0.755418 0.244582 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Cl"
],
"chemical_system": "Ag-Cl-Dy-Rb",
"density": 3.4824478964921566,
"density_atomic": 0.03206589050898469,
"volume": 311.8578602143625,
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"formula_full": "Rb2 Dy1 Ag1 Cl6",
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"energy": -42.29240426,
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"updated_at": "2021-11-28T01:35:34.031000Z",
"spacegroup": 225
},
{
"id": "mp-1190502",
"created_at": "2022-09-04T14:39:12.361000Z",
"structure_string": "Rb2 Dy4 Ag6 Te10\n1.0\n4.578284 0.000000 0.000000\n-2.289142 8.159978 0.000000\n0.000000 0.000000 18.501492\nRb Dy Ag Te\n2 4 6 10\ndirect\n0.442520 0.885040 0.250000 Rb\n0.557480 0.114960 0.750000 Rb\n0.308915 0.617830 0.905427 Dy\n0.691085 0.382170 0.094573 Dy\n0.308915 0.617830 0.594573 Dy\n0.691085 0.382170 0.405427 Dy\n0.163764 0.327528 0.250000 Ag\n0.836236 0.672472 0.750000 Ag\n0.915770 0.831540 0.468081 Ag\n0.084230 0.168460 0.531919 Ag\n0.915770 0.831540 0.031919 Ag\n0.084230 0.168460 0.968081 Ag\n0.936958 0.873916 0.878676 Te\n0.063042 0.126084 0.121324 Te\n0.936958 0.873916 0.621324 Te\n0.063042 0.126084 0.378676 Te\n0.676795 0.353590 0.927965 Te\n0.323205 0.646410 0.072035 Te\n0.676795 0.353590 0.572035 Te\n0.323205 0.646410 0.427965 Te\n0.760703 0.521405 0.250000 Te\n0.239297 0.478595 0.750000 Te\n",
"nsites": 22,
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],
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"formula_full": "Rb2 Dy4 Ag6 Te10",
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"spacegroup": 63
},
{
"id": "mp-1113655",
"created_at": "2022-09-04T14:45:13.089583Z",
"structure_string": "Rb2 Dy1 Au1 Cl6\n1.0\n0.000000 5.393587 5.393587\n5.393587 0.000000 5.393587\n5.393587 5.393587 0.000000\nRb Dy Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Au\n0.755626 0.244374 0.244374 Cl\n0.244374 0.244374 0.755626 Cl\n0.244374 0.755626 0.755626 Cl\n0.244374 0.755626 0.244374 Cl\n0.755626 0.244374 0.755626 Cl\n0.755626 0.755626 0.244374 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.9322858924671253,
"density_atomic": 0.03186668879280926,
"volume": 313.80731349334627,
"volume_molar": 18.897918133743786,
"formula_full": "Rb2 Dy1 Au1 Cl6",
"formula_reduced": "Rb2DyAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -41.33400332999999,
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"spacegroup": 225
},
{
"id": "mp-1209211",
"created_at": "2022-09-04T14:45:40.987147Z",
"structure_string": "Rb2 Dy2 Be2 F12\n1.0\n5.909531 0.000000 0.000000\n0.000000 6.548803 0.000000\n0.000000 2.864201 6.573354\nRb Dy Be F\n2 2 2 12\ndirect\n0.250000 0.077144 0.789021 Rb\n0.750000 0.922856 0.210979 Rb\n0.250000 0.390155 0.180023 Dy\n0.750000 0.609845 0.819977 Dy\n0.250000 0.765631 0.465411 Be\n0.750000 0.234369 0.534589 Be\n0.465675 0.761147 0.594643 F\n0.534325 0.238853 0.405357 F\n0.965675 0.238853 0.405357 F\n0.034325 0.761147 0.594643 F\n0.250000 0.566214 0.402118 F\n0.750000 0.433786 0.597882 F\n0.498948 0.674018 0.032441 F\n0.501052 0.325982 0.967559 F\n0.998948 0.325982 0.967559 F\n0.001052 0.674018 0.032441 F\n0.250000 0.992457 0.271149 F\n0.750000 0.007543 0.728851 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.8430214224745125,
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"volume": 254.39112901141306,
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"formula_full": "Rb2 Dy2 Be2 F12",
"formula_reduced": "RbDyBeF6",
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"energy": -111.73694364,
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"spacegroup": 11
},
{
"id": "mp-1113403",
"created_at": "2022-09-04T14:45:14.322919Z",
"structure_string": "Rb2 Dy1 Cu1 Cl6\n1.0\n0.000000 5.205601 5.205601\n5.205601 0.000000 5.205601\n5.205601 5.205601 0.000000\nRb Dy Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Cu\n0.746499 0.253501 0.253501 Cl\n0.253501 0.253501 0.746499 Cl\n0.253501 0.746499 0.746499 Cl\n0.253501 0.746499 0.253501 Cl\n0.746499 0.253501 0.746499 Cl\n0.746499 0.746499 0.253501 Cl\n",
"nsites": 10,
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"elements": [
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"volume": 282.1256853728914,
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"formula_full": "Rb2 Dy1 Cu1 Cl6",
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"energy": -43.12840440000001,
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{
"id": "mp-16118",
"created_at": "2022-09-04T14:47:13.521397Z",
"structure_string": "Rb2 Dy4 Cu2 Se8\n1.0\n2.069949 -7.163180 0.000000\n2.069949 7.163180 0.000000\n0.000000 0.000000 14.435786\nRb Dy Cu Se\n2 4 2 8\ndirect\n0.889714 0.110286 0.750000 Rb\n0.110286 0.889714 0.250000 Rb\n0.366028 0.633972 0.063853 Dy\n0.633972 0.366028 0.936147 Dy\n0.366028 0.633972 0.436147 Dy\n0.633972 0.366028 0.563853 Dy\n0.163217 0.836783 0.750000 Cu\n0.836783 0.163217 0.250000 Cu\n0.429508 0.570492 0.250000 Se\n0.570492 0.429508 0.750000 Se\n0.738284 0.261716 0.109034 Se\n0.261716 0.738284 0.890966 Se\n0.000000 0.000000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n0.738284 0.261716 0.390966 Se\n0.261716 0.738284 0.609034 Se\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"Dy",
"Cu",
"Se"
],
"chemical_system": "Cu-Dy-Rb-Se",
"density": 6.127592334930753,
"density_atomic": 0.03737524445521674,
"volume": 428.0908455106241,
"volume_molar": 16.112645810827452,
"formula_full": "Rb2 Dy4 Cu2 Se8",
"formula_reduced": "RbDy2CuSe4",
"formula_anonymous": "ABC2D4",
"energy": -84.22380070999999,
"energy_per_atom": -5.2639875443749995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.44780071,
"band_gap": 0.9249,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030571,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.609000Z",
"spacegroup": 63
},
{
"id": "mp-1209245",
"created_at": "2022-09-04T14:45:36.010294Z",
"structure_string": "Rb2 Dy2 Mo4 O16\n1.0\n5.252501 5.402075 0.000000\n-5.252501 5.402075 0.000000\n0.000000 5.095449 5.861318\nRb Dy Mo O\n2 2 4 16\ndirect\n0.199023 0.800977 0.750000 Rb\n0.800977 0.199023 0.250000 Rb\n0.770826 0.229174 0.750000 Dy\n0.229174 0.770826 0.250000 Dy\n0.695503 0.696220 0.762895 Mo\n0.304497 0.303780 0.237105 Mo\n0.303780 0.304497 0.737105 Mo\n0.696220 0.695503 0.262895 Mo\n0.614943 0.765326 0.561288 O\n0.385057 0.234674 0.438712 O\n0.234674 0.385057 0.938712 O\n0.765326 0.614943 0.061288 O\n0.383111 0.067548 0.875544 O\n0.616889 0.932452 0.124456 O\n0.932452 0.616889 0.624456 O\n0.067548 0.383111 0.375544 O\n0.585137 0.367256 0.969833 O\n0.414863 0.632744 0.030167 O\n0.632744 0.414863 0.530167 O\n0.367256 0.585137 0.469833 O\n0.792774 0.952884 0.691970 O\n0.207226 0.047116 0.308030 O\n0.047116 0.207226 0.808030 O\n0.952884 0.792774 0.191970 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Dy",
"Mo",
"O"
],
"chemical_system": "Dy-Mo-O-Rb",
"density": 5.669638077150203,
"density_atomic": 0.07215380005526911,
"volume": 332.6228137896581,
"volume_molar": 8.346255852619127,
"formula_full": "Rb2 Dy2 Mo4 O16",
"formula_reduced": "RbDy(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -194.32508468,
"energy_per_atom": -8.096878528333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.52508468,
"band_gap": 3.1708,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.066000Z",
"spacegroup": 15
}
]
}