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{
"id": "mp-1521418",
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"structure_string": "K1 Nd1 Nb1 In1 O6\n1.0\n-0.000000 -4.117005 -4.117005\n4.117005 0.000000 -4.117005\n4.117005 -4.117005 0.000000\nK Nd Nb In O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Nb\n-0.000000 0.000000 0.000000 In\n0.741961 0.258039 0.258039 O\n0.258039 0.741961 0.741961 O\n0.741961 0.258039 0.741961 O\n0.258039 0.741961 0.258039 O\n0.741961 0.741961 0.258039 O\n0.258039 0.258039 0.741961 O\n",
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"formula_full": "K1 Nd1 Nb1 In1 O6",
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"spacegroup": 216
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{
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"structure_string": "Mg2 Sn2 P4\n1.0\n-2.961089 2.961089 5.824974\n2.961089 -2.961089 5.824974\n2.961089 2.961089 -5.824974\nMg Sn P\n2 2 4\ndirect\n0.250000 0.750000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.627512 0.625000 0.502512 P\n0.875000 0.372488 0.997488 P\n0.375000 0.877512 0.002512 P\n0.122488 0.125000 0.497488 P\n",
"nsites": 8,
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"elements": [
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"P"
],
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"density": 3.331935987196626,
"density_atomic": 0.03915913433060926,
"volume": 204.29460805896042,
"volume_molar": 15.378636078001126,
"formula_full": "Mg2 Sn2 P4",
"formula_reduced": "MgSnP2",
"formula_anonymous": "ABC2",
"energy": -35.35035735,
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"band_gap": 1.2147000000000006,
"is_gap_direct": true,
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"total_magnetization": 5.1e-05,
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"updated_at": "2021-11-28T01:36:12.962000Z",
"spacegroup": 122
},
{
"id": "mp-9323",
"created_at": "2022-09-04T14:43:18.349992Z",
"structure_string": "Tb8 S12\n1.0\n3.895895 0.000000 0.000000\n0.000000 10.506539 0.000000\n0.000000 0.000000 10.704626\nTb S\n8 12\ndirect\n0.250000 0.996180 0.807934 Tb\n0.750000 0.003820 0.192066 Tb\n0.750000 0.496180 0.692066 Tb\n0.250000 0.503820 0.307934 Tb\n0.250000 0.186660 0.490213 Tb\n0.750000 0.813340 0.509787 Tb\n0.750000 0.686660 0.009787 Tb\n0.250000 0.313340 0.990213 Tb\n0.250000 0.303527 0.728109 S\n0.750000 0.696473 0.271891 S\n0.750000 0.803527 0.771891 S\n0.250000 0.196473 0.228109 S\n0.250000 0.944529 0.380342 S\n0.750000 0.055471 0.619658 S\n0.750000 0.444529 0.119658 S\n0.250000 0.555471 0.880342 S\n0.250000 0.873364 0.045746 S\n0.750000 0.126636 0.954254 S\n0.750000 0.373364 0.454254 S\n0.250000 0.626636 0.545746 S\n",
"nsites": 20,
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"elements": [
"Tb",
"S"
],
"chemical_system": "S-Tb",
"density": 6.27652045641023,
"density_atomic": 0.045644828197206326,
"volume": 438.1657416606092,
"volume_molar": 13.193478862449924,
"formula_full": "Tb8 S12",
"formula_reduced": "Tb2S3",
"formula_anonymous": "A2B3",
"energy": -134.23061969,
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"updated_at": "2021-11-28T01:36:07.839000Z",
"spacegroup": 62
},
{
"id": "mp-2883",
"created_at": "2022-09-04T14:43:17.892906Z",
"structure_string": "Sm4 Sn4 O14\n1.0\n0.000000 5.318057 5.318057\n5.318057 0.000000 5.318057\n5.318057 5.318057 0.000000\nSm Sn O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Sm\n0.625000 0.125000 0.125000 Sm\n0.125000 0.125000 0.625000 Sm\n0.125000 0.625000 0.125000 Sm\n0.625000 0.625000 0.625000 Sn\n0.125000 0.625000 0.625000 Sn\n0.625000 0.625000 0.125000 Sn\n0.625000 0.125000 0.625000 Sn\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.289005 0.289005 0.710995 O\n0.539005 0.539005 0.960995 O\n0.710995 0.289005 0.710995 O\n0.710995 0.289005 0.289005 O\n0.289005 0.710995 0.710995 O\n0.289005 0.710995 0.289005 O\n0.710995 0.710995 0.289005 O\n0.960995 0.539005 0.539005 O\n0.539005 0.960995 0.960995 O\n0.960995 0.960995 0.539005 O\n0.960995 0.539005 0.960995 O\n0.539005 0.960995 0.539005 O\n",
"nsites": 22,
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"elements": [
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"Sn",
"O"
],
"chemical_system": "O-Sm-Sn",
"density": 7.177847302250186,
"density_atomic": 0.07313642396736551,
"volume": 300.80770711207737,
"volume_molar": 8.234119790553558,
"formula_full": "Sm4 Sn4 O14",
"formula_reduced": "Sm2Sn2O7",
"formula_anonymous": "A2B2C7",
"energy": -170.16491725,
"energy_per_atom": -7.734768965909091,
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"updated_at": "2021-11-28T01:36:09.225000Z",
"spacegroup": 227
},
{
"id": "mp-1112628",
"created_at": "2022-09-04T14:43:17.897431Z",
"structure_string": "Cs2 Y1 In1 Cl6\n1.0\n0.000000 5.722469 5.722469\n5.722469 0.000000 5.722469\n5.722469 5.722469 0.000000\nCs Y In Cl\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 Y\n0.500000 0.500000 0.500000 In\n0.768724 0.231276 0.231276 Cl\n0.231276 0.231276 0.768724 Cl\n0.231276 0.768724 0.768724 Cl\n0.231276 0.768724 0.231276 Cl\n0.768724 0.231276 0.768724 Cl\n0.768724 0.768724 0.231276 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Y",
"In",
"Cl"
],
"chemical_system": "Cl-Cs-In-Y",
"density": 3.0228322925109863,
"density_atomic": 0.02668207854680489,
"volume": 374.7833956210834,
"volume_molar": 22.569983629409318,
"formula_full": "Cs2 Y1 In1 Cl6",
"formula_reduced": "Cs2YInCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.84405126,
"energy_per_atom": -4.484405126,
"energy_above_hull": null,
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"energy_uncorrected": -41.16005126,
"band_gap": 3.496,
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"updated_at": "2021-11-28T01:36:05.752000Z",
"spacegroup": 225
},
{
"id": "mp-1247602",
"created_at": "2022-09-04T14:43:18.400453Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O96\n1.0\n10.869111 0.000943 -0.002231\n0.001321 15.237402 -0.000925\n-0.002205 -0.000652 10.736634\nSr Ca Ti Mn O\n4 28 4 28 96\ndirect\n0.015410 0.124662 0.498199 Sr\n0.485280 0.376611 0.001797 Sr\n0.234452 0.377227 0.247301 Sr\n0.268157 0.124485 0.254892 Sr\n0.017947 0.124672 0.994386 Ca\n0.022952 0.625167 0.495614 Ca\n0.022758 0.625198 0.996210 Ca\n0.523175 0.124801 0.495837 Ca\n0.523899 0.124931 0.994890 Ca\n0.522923 0.625243 0.495267 Ca\n0.522782 0.625137 0.995768 Ca\n0.478438 0.374918 0.506288 Ca\n0.478862 0.873242 0.004119 Ca\n0.477746 0.875012 0.505502 Ca\n0.977415 0.375962 0.003596 Ca\n0.976566 0.375884 0.504802 Ca\n0.976809 0.873946 0.003815 Ca\n0.977109 0.874077 0.504360 Ca\n0.227047 0.375839 0.743677 Ca\n0.228612 0.872544 0.246099 Ca\n0.227261 0.874100 0.744739 Ca\n0.728845 0.375078 0.247036 Ca\n0.727656 0.374687 0.744708 Ca\n0.727511 0.874920 0.246013 Ca\n0.727314 0.875269 0.744864 Ca\n0.273618 0.124519 0.753862 Ca\n0.272770 0.625352 0.253540 Ca\n0.273359 0.625436 0.754426 Ca\n0.766344 0.124799 0.252948 Ca\n0.772270 0.125052 0.756062 Ca\n0.772648 0.625117 0.254410 Ca\n0.772539 0.624948 0.754811 Ca\n0.996974 0.997034 0.249543 Ti\n0.250472 0.997778 0.997690 Ti\n0.249168 0.250296 0.996603 Ti\n0.995898 0.252267 0.249896 Ti\n0.000055 0.999403 0.750604 Mn\n0.999443 0.502008 0.250855 Mn\n0.999643 0.500376 0.749733 Mn\n0.501184 0.998412 0.251569 Mn\n0.501739 0.000141 0.749827 Mn\n0.502025 0.502183 0.250897 Mn\n0.500485 0.500993 0.747940 Mn\n0.252228 0.998679 0.501725 Mn\n0.249408 0.502474 0.997021 Mn\n0.250125 0.501133 0.502327 Mn\n0.748413 0.998626 0.999483 Mn\n0.748105 0.999302 0.501257 Mn\n0.751939 0.501338 0.000865 Mn\n0.749916 0.500563 0.500448 Mn\n0.251647 0.250370 0.503395 Mn\n0.250243 0.748825 0.998390 Mn\n0.250577 0.749835 0.500377 Mn\n0.749946 0.250128 0.000011 Mn\n0.748043 0.250260 0.501518 Mn\n0.750289 0.750029 0.000129 Mn\n0.749827 0.749780 0.500110 Mn\n0.999845 0.250338 0.750493 Mn\n0.000432 0.748592 0.250676 Mn\n0.999740 0.749842 0.749885 Mn\n0.502500 0.249329 0.251940 Mn\n0.501406 0.248674 0.747958 Mn\n0.500287 0.750181 0.250443 Mn\n0.500656 0.750033 0.749929 Mn\n0.105242 0.266621 0.105095 O\n0.104514 0.271286 0.605992 O\n0.104654 0.770631 0.103281 O\n0.104027 0.770347 0.603009 O\n0.608987 0.266380 0.107353 O\n0.604088 0.269701 0.601973 O\n0.604249 0.770260 0.103282 O\n0.604007 0.770337 0.603017 O\n0.398361 0.232375 0.398723 O\n0.395498 0.230481 0.889209 O\n0.395964 0.729468 0.397013 O\n0.396562 0.729036 0.896648 O\n0.885843 0.235223 0.391763 O\n0.895717 0.230975 0.897748 O\n0.896052 0.728977 0.397322 O\n0.896148 0.729689 0.897093 O\n0.140839 0.237065 0.362122 O\n0.142775 0.231605 0.851780 O\n0.146549 0.729156 0.353124 O\n0.146036 0.729111 0.852554 O\n0.646013 0.229583 0.354737 O\n0.645835 0.230099 0.853187 O\n0.646221 0.729425 0.353105 O\n0.645984 0.729401 0.853021 O\n0.361750 0.263349 0.141260 O\n0.353850 0.269451 0.648536 O\n0.354887 0.770312 0.146389 O\n0.354159 0.770302 0.647097 O\n0.853695 0.269097 0.141666 O\n0.854546 0.270016 0.646314 O\n0.853748 0.770617 0.146688 O\n0.854022 0.770555 0.647090 O\n0.358088 0.487040 0.142693 O\n0.353880 0.481139 0.647522 O\n0.358146 0.980013 0.145568 O\n0.354090 0.979080 0.648200 O\n0.854334 0.479851 0.146434 O\n0.854013 0.479511 0.647053 O\n0.852984 0.980356 0.142046 O\n0.854499 0.979918 0.646313 O\n0.142184 0.011797 0.360496 O\n0.142941 0.017529 0.852500 O\n0.144618 0.522284 0.355114 O\n0.145587 0.521654 0.851737 O\n0.645870 0.019895 0.353609 O\n0.646631 0.020580 0.852364 O\n0.646320 0.521079 0.354330 O\n0.645109 0.519903 0.853928 O\n0.398992 0.018097 0.399213 O\n0.396757 0.018331 0.892080 O\n0.395307 0.520010 0.396717 O\n0.394764 0.522607 0.893594 O\n0.886274 0.014018 0.391652 O\n0.895660 0.018839 0.897829 O\n0.895372 0.521649 0.397569 O\n0.896121 0.520494 0.896974 O\n0.102164 0.482204 0.101768 O\n0.103378 0.480070 0.603682 O\n0.106742 0.981123 0.105928 O\n0.105177 0.978231 0.605312 O\n0.610074 0.484608 0.108775 O\n0.604380 0.480719 0.601990 O\n0.603258 0.978870 0.102008 O\n0.603671 0.979185 0.603005 O\n0.001109 0.378717 0.285127 O\n0.009884 0.375457 0.789260 O\n0.007343 0.871205 0.285161 O\n0.010156 0.874509 0.789555 O\n0.509620 0.375623 0.287707 O\n0.510670 0.375146 0.779009 O\n0.511240 0.874422 0.290373 O\n0.510522 0.874880 0.789635 O\n0.498137 0.123648 0.212055 O\n0.490865 0.124508 0.709361 O\n0.490446 0.626499 0.211652 O\n0.490302 0.625429 0.709538 O\n0.993020 0.124598 0.217829 O\n0.988026 0.124916 0.720185 O\n0.988991 0.625373 0.209980 O\n0.989362 0.625068 0.710340 O\n0.240406 0.124196 0.025246 O\n0.247189 0.124683 0.538373 O\n0.238928 0.625991 0.039223 O\n0.240042 0.625352 0.540243 O\n0.741247 0.124204 0.038398 O\n0.740780 0.124788 0.540336 O\n0.740541 0.625842 0.039030 O\n0.739708 0.625187 0.539918 O\n0.261259 0.375879 0.471095 O\n0.252715 0.377881 0.964686 O\n0.261241 0.874069 0.461072 O\n0.258674 0.872275 0.962948 O\n0.759321 0.375913 0.461948 O\n0.757806 0.375469 0.961017 O\n0.759559 0.874028 0.461369 O\n0.759526 0.874540 0.959787 O\n",
"nsites": 160,
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"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.424887277266685,
"density_atomic": 0.08998019036918718,
"volume": 1778.169165274298,
"volume_molar": 6.692740630233454,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O96",
"formula_reduced": "SrCa7TiMn7O24",
"formula_anonymous": "ABC7D7E24",
"energy": -1244.23106492,
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"updated_at": "2021-11-28T01:36:05.420000Z",
"spacegroup": 1
},
{
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