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{
"id": "mp-1227290",
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{
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},
{
"id": "mp-20042",
"created_at": "2022-09-04T14:40:01.796219Z",
"structure_string": "Tl2 In2 S4\n1.0\n1.954260 -3.384878 0.000000\n1.954260 3.384878 0.000000\n0.000000 0.000000 15.031708\nTl In S\n2 2 4\ndirect\n0.666667 0.333333 0.750000 Tl\n0.333333 0.666667 0.250000 Tl\n0.000000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.333333 0.666667 0.903713 S\n0.666667 0.333333 0.403713 S\n0.333333 0.666667 0.596287 S\n0.666667 0.333333 0.096287 S\n",
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},
{
"id": "mp-1112695",
"created_at": "2022-09-04T14:40:05.203203Z",
"structure_string": "Cs2 K1 Ta1 Br6\n1.0\n0.000000 5.795637 5.795637\n5.795637 0.000000 5.795637\n5.795637 5.795637 0.000000\nCs K Ta Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ta\n0.772598 0.227402 0.227402 Br\n0.227402 0.227402 0.772598 Br\n0.227402 0.772598 0.772598 Br\n0.227402 0.772598 0.227402 Br\n0.772598 0.227402 0.772598 Br\n0.772598 0.772598 0.227402 Br\n",
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{
"id": "mp-1207149",
"created_at": "2022-09-04T14:41:34.999405Z",
"structure_string": "Nd4 Cd2 Au4\n1.0\n0.000000 0.000000 3.853482\n8.177446 0.000000 0.000000\n0.000000 8.177446 0.000000\nNd Cd Au\n4 2 4\ndirect\n0.500000 0.173691 0.673691 Nd\n0.500000 0.826309 0.326309 Nd\n0.500000 0.326309 0.173691 Nd\n0.500000 0.673691 0.826309 Nd\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.000000 0.626508 0.126508 Au\n0.000000 0.373492 0.873492 Au\n0.000000 0.873492 0.626508 Au\n0.000000 0.126508 0.373492 Au\n",
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"density": 10.243859703899288,
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"updated_at": "2021-11-28T01:35:26.532000Z",
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{
"id": "mp-1096876",
"created_at": "2022-09-04T14:46:52.594268Z",
"structure_string": "Cd2 O4\n1.0\n5.952317 2.714670 0.000000\n-5.952317 2.714670 0.000000\n0.000000 2.443150 2.714908\nCd O\n2 4\ndirect\n0.116613 0.823199 0.061010 Cd\n0.823199 0.116613 0.061010 Cd\n0.046598 0.046598 0.369706 O\n0.668326 0.668326 0.175257 O\n0.222576 0.699690 0.576509 O\n0.699690 0.222576 0.576509 O\n",
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{
"id": "mp-1185967",
"created_at": "2022-09-04T14:45:19.618278Z",
"structure_string": "Mg2 Si6\n1.0\n2.829657 -4.901109 0.000000\n2.829657 4.901109 0.000000\n0.000000 0.000000 4.717958\nMg Si\n2 6\ndirect\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.153092 0.306183 0.250000 Si\n0.153092 0.846908 0.250000 Si\n0.693817 0.846908 0.250000 Si\n0.306183 0.153092 0.750000 Si\n0.846908 0.153092 0.750000 Si\n0.846908 0.693817 0.750000 Si\n",
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{
"id": "mp-1213626",
"created_at": "2022-09-04T14:48:10.905617Z",
"structure_string": "Cu64 O1\n1.0\n5.111651 -7.286967 0.000000\n5.111651 7.286967 0.000000\n0.000000 0.000000 10.295323\nCu O\n64 1\ndirect\n0.311656 0.688344 0.126127 Cu\n0.311656 0.688344 0.873873 Cu\n0.063305 0.189289 0.253003 Cu\n0.810711 0.936695 0.746997 Cu\n0.810711 0.936695 0.253003 Cu\n0.063305 0.189289 0.746997 Cu\n0.809855 0.190145 0.126562 Cu\n0.809855 0.190145 0.873438 Cu\n0.062300 0.436571 0.376260 Cu\n0.563429 0.937700 0.623740 Cu\n0.563429 0.937700 0.376260 Cu\n0.062300 0.436571 0.623740 Cu\n0.811379 0.437116 0.251133 Cu\n0.562884 0.188621 0.748867 Cu\n0.562884 0.188621 0.251133 Cu\n0.811379 0.437116 0.748867 Cu\n0.062492 0.686033 0.500000 Cu\n0.313967 0.937508 0.500000 Cu\n0.562302 0.437698 0.375373 Cu\n0.562302 0.437698 0.624627 Cu\n0.313450 0.686550 0.375572 Cu\n0.313450 0.686550 0.624428 Cu\n0.062579 0.442971 0.128450 Cu\n0.557029 0.937421 0.871550 Cu\n0.557029 0.937421 0.128450 Cu\n0.062579 0.442971 0.871550 Cu\n0.074136 0.925864 0.150018 Cu\n0.074136 0.925864 0.849982 Cu\n0.563116 0.436884 0.125849 Cu\n0.563116 0.436884 0.874151 Cu\n0.812613 0.187387 0.375017 Cu\n0.812613 0.187387 0.624983 Cu\n0.811967 0.437309 0.500000 Cu\n0.562691 0.188033 0.500000 Cu\n0.812426 0.438000 0.000000 Cu\n0.562000 0.187574 0.000000 Cu\n0.812741 0.687738 0.375228 Cu\n0.312262 0.187259 0.624772 Cu\n0.312262 0.187259 0.375228 Cu\n0.812741 0.687738 0.624772 Cu\n0.071359 0.220431 0.000000 Cu\n0.779569 0.928641 0.000000 Cu\n0.316993 0.442770 0.000000 Cu\n0.557230 0.683007 0.000000 Cu\n0.810214 0.684396 0.126539 Cu\n0.315604 0.189786 0.873461 Cu\n0.315604 0.189786 0.126539 Cu\n0.810214 0.684396 0.873461 Cu\n0.062468 0.188087 0.500000 Cu\n0.811913 0.937532 0.500000 Cu\n0.063326 0.686184 0.000000 Cu\n0.313816 0.936674 0.000000 Cu\n0.062670 0.681984 0.254652 Cu\n0.318016 0.937330 0.745348 Cu\n0.318016 0.937330 0.254652 Cu\n0.062670 0.681984 0.745348 Cu\n0.312678 0.438008 0.250224 Cu\n0.561992 0.687322 0.749776 Cu\n0.561992 0.687322 0.250224 Cu\n0.312678 0.438008 0.749776 Cu\n0.062739 0.937261 0.381056 Cu\n0.062739 0.937261 0.618944 Cu\n0.313202 0.437289 0.500000 Cu\n0.562711 0.686798 0.500000 Cu\n0.002551 0.997449 0.000000 O\n",
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{
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{
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"id": "mp-571228",
"created_at": "2022-09-04T14:47:04.302407Z",
"structure_string": "Rb10 Sn2 P6 Se30\n1.0\n7.493304 0.000000 0.000000\n-3.607514 -11.468195 0.000000\n-3.424668 0.032251 -19.384988\nRb Sn P Se\n10 2 6 30\ndirect\n0.585971 0.648464 0.753708 Rb\n0.299516 0.135087 0.961374 Rb\n0.700484 0.864913 0.038626 Rb\n0.328831 0.143604 0.544977 Rb\n0.671169 0.856396 0.455023 Rb\n0.056539 0.596511 0.117145 Rb\n0.414029 0.351536 0.246292 Rb\n0.000216 0.385857 0.627620 Rb\n0.999784 0.614143 0.372380 Rb\n0.943461 0.403489 0.882855 Rb\n0.830059 0.098873 0.257922 Sn\n0.169941 0.901127 0.742078 Sn\n0.412834 0.260125 0.748893 P\n0.231681 0.775531 0.563201 P\n0.768319 0.224469 0.436799 P\n0.973887 0.229790 0.072768 P\n0.026113 0.770210 0.927232 P\n0.587166 0.739875 0.251107 P\n0.951361 0.682762 0.604543 Se\n0.142071 0.163310 0.359794 Se\n0.048639 0.317238 0.395457 Se\n0.588801 0.099744 0.352695 Se\n0.821210 0.131801 0.532332 Se\n0.125200 0.665341 0.770582 Se\n0.590430 0.643316 0.160874 Se\n0.411199 0.900256 0.647305 Se\n0.132342 0.127213 0.711385 Se\n0.867658 0.872787 0.288615 Se\n0.951258 0.895910 0.846800 Se\n0.048742 0.104090 0.153200 Se\n0.874800 0.334659 0.229418 Se\n0.809753 0.146953 0.975439 Se\n0.479554 0.624737 0.334590 Se\n0.673562 0.376505 0.447070 Se\n0.774134 0.627363 0.940289 Se\n0.624351 0.151159 0.763976 Se\n0.508320 0.005422 0.165480 Se\n0.190247 0.853047 0.024561 Se\n0.743816 0.291108 0.111189 Se\n0.178790 0.868199 0.467668 Se\n0.225866 0.372637 0.059711 Se\n0.326438 0.623495 0.552930 Se\n0.256184 0.708892 0.888811 Se\n0.409570 0.356684 0.839126 Se\n0.520446 0.375263 0.665410 Se\n0.491680 0.994578 0.834520 Se\n0.857929 0.836690 0.640206 Se\n0.375649 0.848841 0.236024 Se\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Sn",
"P",
"Se"
],
"chemical_system": "P-Rb-Se-Sn",
"density": 3.635130519453603,
"density_atomic": 0.02881424734594365,
"volume": 1665.8425751577802,
"volume_molar": 20.899871815835485,
"formula_full": "Rb10 Sn2 P6 Se30",
"formula_reduced": "Rb5Sn(PSe5)3",
"formula_anonymous": "AB3C5D15",
"energy": -197.25659274,
"energy_per_atom": -4.10951234875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.09659274,
"band_gap": 1.0812,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0095265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.537000Z",
"spacegroup": 2
}
]
}