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{
"id": "mp-11547",
"created_at": "2022-09-04T14:44:16.425901Z",
"structure_string": "Y3 Tl3 Pd3\n1.0\n3.946745 -6.835963 0.000000\n3.946745 6.835963 0.000000\n0.000000 0.000000 3.792496\nY Tl Pd\n3 3 3\ndirect\n0.000000 0.598869 0.500000 Y\n0.401131 0.401131 0.500000 Y\n0.598869 0.000000 0.500000 Y\n0.000000 0.267868 0.000000 Tl\n0.267868 0.000000 0.000000 Tl\n0.732132 0.732132 0.000000 Tl\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.666667 0.333333 0.000000 Pd\n",
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{
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"structure_string": "Ba2 Zn2 S2 O2\n1.0\n1.995856 -6.519793 0.000000\n1.995856 6.519793 0.000000\n0.000000 0.000000 6.196435\nBa Zn S O\n2 2 2 2\ndirect\n0.892088 0.107912 0.750000 Ba\n0.107912 0.892088 0.250000 Ba\n0.401512 0.598488 0.250000 Zn\n0.598488 0.401512 0.750000 Zn\n0.806508 0.193492 0.250000 S\n0.193492 0.806508 0.750000 S\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"spacegroup": 63
},
{
"id": "mp-30980",
"created_at": "2022-09-04T14:44:17.118983Z",
"structure_string": "Na4 Y4 O8\n1.0\n6.660912 3.344939 0.000000\n-6.660912 3.344939 0.000000\n0.000000 3.240720 5.045128\nNa Y O\n4 4 8\ndirect\n0.180820 0.819180 0.250000 Na\n0.944066 0.055934 0.250000 Na\n0.819180 0.180820 0.750000 Na\n0.055934 0.944066 0.750000 Na\n0.567040 0.432960 0.750000 Y\n0.432960 0.567040 0.250000 Y\n0.306817 0.693183 0.750000 Y\n0.693183 0.306817 0.250000 Y\n0.769441 0.642350 0.293720 O\n0.357650 0.230559 0.206280 O\n0.230559 0.357650 0.706280 O\n0.642350 0.769441 0.793720 O\n0.540710 0.916769 0.292003 O\n0.916769 0.540710 0.792003 O\n0.459290 0.083231 0.707997 O\n0.083231 0.459290 0.207997 O\n",
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"volume": 224.81437800102015,
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"formula_full": "Na4 Y4 O8",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:41.210000Z",
"spacegroup": 15
},
{
"id": "mp-1026639",
"created_at": "2022-09-04T14:44:16.594452Z",
"structure_string": "Cs1 Rb1 Mg14\n1.0\n7.067559 0.000000 0.000000\n-3.533779 6.120685 0.000000\n0.000000 0.000000 10.525846\nCs Rb Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Cs\n0.166667 0.333333 0.125000 Rb\n0.173857 0.836928 0.125000 Mg\n0.174734 0.837367 0.625000 Mg\n0.663072 0.326143 0.125000 Mg\n0.662633 0.325266 0.625000 Mg\n0.663072 0.836928 0.125000 Mg\n0.662633 0.837367 0.625000 Mg\n0.355007 0.144993 0.371794 Mg\n0.355007 0.144993 0.878206 Mg\n0.355007 0.710015 0.371794 Mg\n0.355007 0.710015 0.878206 Mg\n0.789985 0.144993 0.371794 Mg\n0.789985 0.144993 0.878206 Mg\n0.833333 0.666667 0.374883 Mg\n0.833333 0.666667 0.875117 Mg\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cs-Mg-Rb",
"density": 2.037310253777709,
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"volume": 455.33022884085017,
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"formula_full": "Cs1 Rb1 Mg14",
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"total_magnetization": 2.74e-05,
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"updated_at": "2021-11-28T01:36:38.250000Z",
"spacegroup": 187
},
{
"id": "mp-1075311",
"created_at": "2022-09-04T14:44:16.604043Z",
"structure_string": "Mg6 Si8\n1.0\n5.399759 0.000000 0.000000\n-1.520289 6.894040 0.000000\n-0.087364 -3.173415 7.083161\nMg Si\n6 8\ndirect\n0.798718 0.604215 0.403263 Mg\n0.447835 0.873562 0.651683 Mg\n0.417350 0.303445 0.956559 Mg\n0.779637 0.697484 0.907005 Mg\n0.128536 0.988339 0.375887 Mg\n0.907165 0.178777 0.121964 Mg\n0.849415 0.292417 0.772522 Si\n0.247728 0.554176 0.808823 Si\n0.266866 0.573952 0.268379 Si\n0.600998 0.875719 0.265882 Si\n0.974943 0.974375 0.729084 Si\n0.669752 0.243951 0.469527 Si\n0.316232 0.414489 0.485999 Si\n0.341538 0.925330 0.030063 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
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"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3333421739151943,
"density_atomic": 0.053094892566501524,
"volume": 263.67884599191825,
"volume_molar": 11.342222328554955,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -51.47374306,
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"updated_at": "2021-11-28T01:36:28.642000Z",
"spacegroup": 1
},
{
"id": "mp-1216992",
"created_at": "2022-09-04T14:44:16.605660Z",
"structure_string": "V2 Bi4 O11\n1.0\n-0.091853 0.061473 5.802424\n5.668727 0.098724 -0.089231\n0.092526 7.744903 2.993142\nV Bi O\n2 4 11\ndirect\n0.494359 0.472171 0.996952 V\n0.077905 0.035201 0.974537 V\n0.731640 0.986053 0.634181 Bi\n0.397231 0.027069 0.338312 Bi\n0.148895 0.519010 0.657027 Bi\n0.839844 0.533305 0.311277 Bi\n0.040162 0.754625 0.472991 O\n0.565905 0.233297 0.491253 O\n0.542395 0.748720 0.489593 O\n0.055831 0.240183 0.489321 O\n0.273362 0.668561 0.023187 O\n0.367785 0.174284 0.989344 O\n0.850674 0.905220 0.162827 O\n0.945934 0.290068 0.953083 O\n0.721843 0.559516 0.794034 O\n0.531321 0.464374 0.197972 O\n0.123714 0.905744 0.778906 O\n",
"nsites": 17,
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"elements": [
"V",
"Bi",
"O"
],
"chemical_system": "Bi-O-V",
"density": 7.294124100940234,
"density_atomic": 0.06704502209764773,
"volume": 253.56095751956568,
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"formula_full": "V2 Bi4 O11",
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"spacegroup": 1
},
{
"id": "mp-1208212",
"created_at": "2022-09-04T14:44:16.606537Z",
"structure_string": "Tm8 In4 Au8\n1.0\n0.000000 0.000000 7.098019\n8.279115 0.000000 0.000000\n0.000000 8.279115 0.000000\nTm In Au\n8 4 8\ndirect\n0.249918 0.344881 0.344881 Tm\n0.750082 0.655119 0.655119 Tm\n0.249918 0.655119 0.655119 Tm\n0.749918 0.155119 0.844881 Tm\n0.250082 0.155119 0.844881 Tm\n0.750082 0.344881 0.344881 Tm\n0.250082 0.844881 0.155119 Tm\n0.749918 0.844881 0.155119 Tm\n0.250000 0.000000 0.500000 In\n0.750000 0.000000 0.500000 In\n0.250000 0.500000 0.000000 In\n0.750000 0.500000 0.000000 In\n0.000000 0.135818 0.135818 Au\n0.000000 0.864182 0.864182 Au\n0.500000 0.364182 0.635818 Au\n0.500000 0.635818 0.364182 Au\n0.000000 0.363204 0.636796 Au\n0.000000 0.636796 0.363204 Au\n0.500000 0.863204 0.863204 Au\n0.500000 0.136796 0.136796 Au\n",
"nsites": 20,
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"elements": [
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"density": 11.558258360557147,
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"volume": 486.5248056416894,
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"formula_full": "Tm8 In4 Au8",
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"spacegroup": 127
},
{
"id": "mp-1114101",
"created_at": "2022-09-04T14:44:16.624203Z",
"structure_string": "Rb2 Tl2 Br6\n1.0\n0.000000 5.900346 5.900346\n5.900346 0.000000 5.900346\n5.900346 5.900346 0.000000\nRb Tl Br\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.762168 0.237832 0.237832 Br\n0.237832 0.237832 0.762168 Br\n0.237832 0.762168 0.762168 Br\n0.237832 0.762168 0.237832 Br\n0.762168 0.237832 0.762168 Br\n0.762168 0.762168 0.237832 Br\n",
"nsites": 10,
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"volume": 410.83026979802924,
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"formula_full": "Rb2 Tl2 Br6",
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{
"id": "mp-21723",
"created_at": "2022-09-04T14:44:16.617238Z",
"structure_string": "Si12 Pb12 O36\n1.0\n7.153112 0.000000 0.000000\n0.000000 11.403876 0.000000\n0.000000 6.546210 11.526018\nSi Pb O\n12 12 36\ndirect\n0.817515 0.750806 0.463530 Si\n0.817515 0.249194 0.036470 Si\n0.182485 0.249194 0.536470 Si\n0.182485 0.750806 0.963530 Si\n0.593531 0.137038 0.893028 Si\n0.593531 0.862962 0.606972 Si\n0.406469 0.862962 0.106972 Si\n0.406469 0.137038 0.393028 Si\n0.872659 0.464995 0.654018 Si\n0.872659 0.535005 0.845982 Si\n0.127341 0.535005 0.345982 Si\n0.127341 0.464995 0.154018 Si\n0.694979 0.199069 0.602445 Pb\n0.694979 0.800931 0.897555 Pb\n0.305021 0.800931 0.397555 Pb\n0.305021 0.199069 0.102445 Pb\n0.615762 0.566624 0.345301 Pb\n0.615762 0.433376 0.154699 Pb\n0.384238 0.433376 0.654699 Pb\n0.384238 0.566624 0.845301 Pb\n0.940147 0.868607 0.178056 Pb\n0.940147 0.131393 0.321944 Pb\n0.059853 0.131393 0.821944 Pb\n0.059853 0.868607 0.678056 Pb\n0.953362 0.858229 0.358781 O\n0.953362 0.141771 0.141219 O\n0.046638 0.141771 0.641219 O\n0.046638 0.858229 0.858781 O\n0.629235 0.717263 0.413437 O\n0.629235 0.282737 0.086563 O\n0.370765 0.282737 0.586563 O\n0.370765 0.717263 0.913437 O\n0.574760 0.755873 0.167039 O\n0.574760 0.244127 0.332961 O\n0.425240 0.244127 0.832961 O\n0.425240 0.755873 0.667039 O\n0.713933 0.098930 0.806747 O\n0.713933 0.901070 0.693253 O\n0.941898 0.613426 0.545320 O\n0.286067 0.901070 0.193253 O\n0.052065 0.365670 0.709307 O\n0.052065 0.634330 0.790693 O\n0.947935 0.634330 0.290693 O\n0.947935 0.365670 0.209307 O\n0.709748 0.401380 0.608746 O\n0.709748 0.598620 0.891254 O\n0.290252 0.598620 0.391254 O\n0.290252 0.401380 0.108746 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.226159 0.500000 0.250000 O\n0.773841 0.500000 0.750000 O\n0.239357 0.182379 0.454549 O\n0.239357 0.817621 0.045451 O\n0.760643 0.817621 0.545451 O\n0.760643 0.182379 0.954549 O\n0.058102 0.613426 0.045320 O\n0.058102 0.386574 0.454680 O\n0.941898 0.386574 0.954680 O\n0.286067 0.098930 0.306747 O\n",
"nsites": 60,
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"density": 6.003784907563179,
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"volume": 940.2141975907438,
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"formula_full": "Si12 Pb12 O36",
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{
"id": "mp-733489",
"created_at": "2022-09-04T14:44:16.617498Z",
"structure_string": "Sb4 H4 C8 N4 Cl44\n1.0\n10.471633 0.000000 0.000000\n0.000000 11.422784 0.000000\n0.000000 7.242034 14.294541\nSb H C N Cl\n4 4 8 4 44\ndirect\n0.286640 0.295362 0.697107 Sb\n0.213360 0.295362 0.197107 Sb\n0.713360 0.704638 0.302893 Sb\n0.786640 0.704638 0.802893 Sb\n0.183197 0.631044 0.681358 H\n0.316803 0.631044 0.181358 H\n0.816803 0.368956 0.318642 H\n0.683197 0.368956 0.818642 H\n0.239459 0.823452 0.578250 C\n0.260541 0.823452 0.078250 C\n0.760541 0.176548 0.421750 C\n0.739459 0.176548 0.921750 C\n0.269363 0.716237 0.753144 C\n0.230637 0.716237 0.253144 C\n0.730637 0.283763 0.246856 C\n0.769363 0.283763 0.746856 C\n0.227716 0.716207 0.675848 N\n0.272284 0.716207 0.175848 N\n0.772284 0.283793 0.324152 N\n0.727716 0.283793 0.824152 N\n0.107390 0.420545 0.714879 Cl\n0.392610 0.420545 0.214879 Cl\n0.892610 0.579455 0.285121 Cl\n0.607390 0.579455 0.785121 Cl\n0.463058 0.173449 0.679635 Cl\n0.036942 0.173449 0.179635 Cl\n0.536942 0.826551 0.320365 Cl\n0.963058 0.826551 0.820365 Cl\n0.386030 0.296625 0.832336 Cl\n0.113970 0.296625 0.332336 Cl\n0.613970 0.703375 0.167664 Cl\n0.886030 0.703375 0.667664 Cl\n0.391888 0.497921 0.597560 Cl\n0.108112 0.497921 0.097560 Cl\n0.608112 0.502079 0.402440 Cl\n0.891888 0.502079 0.902440 Cl\n0.177173 0.096123 0.797607 Cl\n0.322827 0.096123 0.297607 Cl\n0.822827 0.903877 0.202393 Cl\n0.677173 0.903877 0.702393 Cl\n0.178168 0.296380 0.564138 Cl\n0.321832 0.296380 0.064138 Cl\n0.821832 0.703620 0.435862 Cl\n0.678168 0.703620 0.935862 Cl\n0.173182 0.971593 0.568320 Cl\n0.326818 0.971593 0.068320 Cl\n0.826818 0.028407 0.431680 Cl\n0.673182 0.028407 0.931680 Cl\n0.402991 0.844661 0.545596 Cl\n0.097009 0.844661 0.045596 Cl\n0.597009 0.155339 0.454404 Cl\n0.902991 0.155339 0.954404 Cl\n0.151345 0.768565 0.508087 Cl\n0.348655 0.768565 0.008087 Cl\n0.848655 0.231435 0.491913 Cl\n0.651345 0.231435 0.991913 Cl\n0.245227 0.583261 0.855123 Cl\n0.254773 0.583261 0.355123 Cl\n0.754773 0.416739 0.144877 Cl\n0.745227 0.416739 0.644877 Cl\n0.346065 0.843475 0.753860 Cl\n0.153935 0.843475 0.253860 Cl\n0.653935 0.156525 0.246140 Cl\n0.846065 0.156525 0.746140 Cl\n",
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"elements": [
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],
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"density_atomic": 0.03743030635771975,
"volume": 1709.8444075865925,
"volume_molar": 16.08894328153949,
"formula_full": "Sb4 H4 C8 N4 Cl44",
"formula_reduced": "SbHC2NCl11",
"formula_anonymous": "ABCD2E11",
"energy": -270.26542674,
"energy_per_atom": -4.2228972928125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.80542674,
"band_gap": 1.833,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0044657,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.430000Z",
"spacegroup": 14
},
{
"id": "mp-759825",
"created_at": "2022-09-04T14:44:16.646317Z",
"structure_string": "Bi4 O4 F4\n1.0\n3.982879 0.000000 0.000000\n0.000000 5.936979 0.000000\n0.000000 0.000000 8.208151\nBi O F\n4 4 4\ndirect\n0.250000 0.295332 0.113118 Bi\n0.750000 0.795332 0.386882 Bi\n0.250000 0.204668 0.613118 Bi\n0.750000 0.704668 0.886882 Bi\n0.750000 0.490234 0.114653 O\n0.250000 0.990234 0.385347 O\n0.750000 0.009766 0.614653 O\n0.250000 0.509766 0.885347 O\n0.750000 0.981144 0.126656 F\n0.250000 0.481144 0.373344 F\n0.750000 0.518856 0.626656 F\n0.250000 0.018856 0.873344 F\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Bi-F-O",
"density": 8.349340152843126,
"density_atomic": 0.0618263037575939,
"volume": 194.0921463953129,
"volume_molar": 9.740418550025842,
"formula_full": "Bi4 O4 F4",
"formula_reduced": "BiOF",
"formula_anonymous": "ABC",
"energy": -69.16570854,
"energy_per_atom": -5.7638090449999995,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -64.56970854,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.413000Z",
"spacegroup": 62
},
{
"id": "mp-1246232",
"created_at": "2022-09-04T14:44:16.664732Z",
"structure_string": "Ca1 Pd2 N2\n1.0\n3.305775 0.000001 0.000095\n-1.652886 2.862894 0.000000\n-0.000212 -0.000121 7.092994\nCa Pd N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Ca\n0.666665 0.333332 0.154677 Pd\n0.333335 0.666668 0.845322 Pd\n0.666668 0.333333 0.718112 N\n0.333332 0.666667 0.281888 N\n",
"nsites": 5,
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"elements": [
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"Pd",
"N"
],
"chemical_system": "Ca-N-Pd",
"density": 6.949301476461968,
"density_atomic": 0.07448379157579423,
"volume": 67.12869866341367,
"volume_molar": 8.08516944773402,
"formula_full": "Ca1 Pd2 N2",
"formula_reduced": "Ca(PdN)2",
"formula_anonymous": "AB2C2",
"energy": -29.20887461,
"energy_per_atom": -5.841774922,
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"total_magnetization": 0.0010273,
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"updated_at": "2021-11-28T01:36:31.056000Z",
"spacegroup": 164
}
]
}