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{
"id": "mp-1221824",
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"structure_string": "Mn4 Si3 Ni5\n1.0\n2.368976 -4.074616 0.000000\n2.368976 4.074616 0.000000\n0.000000 0.000000 7.505470\nMn Si Ni\n4 3 5\ndirect\n0.332737 0.667263 0.815730 Mn\n0.666432 0.333568 0.689738 Mn\n0.666432 0.333568 0.310262 Mn\n0.332737 0.667263 0.184270 Mn\n0.989631 0.010369 0.242983 Si\n0.989631 0.010369 0.757017 Si\n0.183670 0.816330 0.500000 Si\n0.672472 0.825191 0.500000 Ni\n0.174809 0.327528 0.500000 Ni\n0.825857 0.174143 0.000000 Ni\n0.336660 0.171044 0.000000 Ni\n0.828956 0.663340 0.000000 Ni\n",
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{
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"structure_string": "Ce1 Se2\n1.0\n6.494890 -2.042848 0.000000\n6.494890 2.042848 0.000000\n5.852350 0.000000 3.479486\nCe Se\n1 2\ndirect\n0.667142 0.667142 0.667142 Ce\n0.246401 0.246401 0.246401 Se\n0.422089 0.422089 0.422089 Se\n",
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{
"id": "mp-1186055",
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"structure_string": "Na20\n1.0\n9.102791 0.000000 0.000000\n0.000000 9.102791 0.000000\n0.000000 0.000000 9.102791\nNa\n20\ndirect\n0.875000 0.702081 0.047919 Na\n0.063494 0.063494 0.063494 Na\n0.202081 0.452081 0.125000 Na\n0.813494 0.313494 0.186506 Na\n0.452081 0.125000 0.202081 Na\n0.547919 0.625000 0.297919 Na\n0.186506 0.813494 0.313494 Na\n0.797919 0.952081 0.375000 Na\n0.936506 0.563494 0.436506 Na\n0.125000 0.202081 0.452081 Na\n0.625000 0.297919 0.547919 Na\n0.436506 0.936506 0.563494 Na\n0.297919 0.547919 0.625000 Na\n0.686506 0.686506 0.686506 Na\n0.047919 0.875000 0.702081 Na\n0.952081 0.375000 0.797919 Na\n0.313494 0.186506 0.813494 Na\n0.702081 0.047919 0.875000 Na\n0.563494 0.436506 0.936506 Na\n0.375000 0.797919 0.952081 Na\n",
"nsites": 20,
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{
"id": "mp-1096733",
"created_at": "2022-09-04T14:40:13.317856Z",
"structure_string": "Li2 In1 Bi1\n1.0\n-5.714559 5.823070 8.249197\n5.714559 -5.823070 8.249197\n5.714559 5.823070 -8.249197\nLi In Bi\n2 1 1\ndirect\n0.000000 0.257740 0.257740 Li\n0.000000 0.742260 0.742260 Li\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Bi\n",
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{
"id": "mp-763431",
"created_at": "2022-09-04T14:40:13.320592Z",
"structure_string": "Li1 Mn5 O3 F5\n1.0\n3.187685 5.562289 0.000000\n-3.187685 5.562289 0.000000\n0.000000 3.679097 5.250708\nLi Mn O F\n1 5 3 5\ndirect\n0.393306 0.393306 0.350821 Li\n0.022491 0.022491 0.008916 Mn\n0.715927 0.715927 0.774768 Mn\n0.863881 0.387439 0.360522 Mn\n0.387439 0.863881 0.360522 Mn\n0.376208 0.376208 0.869482 Mn\n0.601850 0.601850 0.615070 O\n0.610944 0.610944 0.152210 O\n0.150257 0.150257 0.137723 O\n0.128716 0.609356 0.618394 F\n0.609356 0.128716 0.618394 F\n0.619109 0.138202 0.135364 F\n0.138202 0.619109 0.135364 F\n0.132313 0.132313 0.612449 F\n",
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"density": 3.786816021262132,
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"volume": 186.19877156363125,
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"formula_full": "Li1 Mn5 O3 F5",
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{
"id": "mp-775340",
"created_at": "2022-09-04T14:40:13.324085Z",
"structure_string": "Li4 Cr2 Si12 O30\n1.0\n-3.894533 4.969105 7.403925\n3.894533 -4.969105 7.403925\n3.894533 4.969105 -7.403925\nLi Cr Si O\n4 2 12 30\ndirect\n0.244148 0.244148 0.500000 Li\n0.244148 0.744148 0.000000 Li\n0.755852 0.755852 0.500000 Li\n0.755852 0.255852 0.000000 Li\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.878545 0.651835 0.226711 Si\n0.074876 0.848165 0.226711 Si\n0.389911 0.545150 0.229750 Si\n0.389911 0.160162 0.844762 Si\n0.184600 0.954850 0.844762 Si\n0.184600 0.339838 0.229750 Si\n0.610089 0.839838 0.155238 Si\n0.610089 0.454850 0.770250 Si\n0.815400 0.045150 0.155238 Si\n0.815400 0.660162 0.770250 Si\n0.121455 0.348165 0.773289 Si\n0.925124 0.151835 0.773289 Si\n0.950557 0.250000 0.700557 O\n0.738500 0.067711 0.670789 O\n0.103078 0.432289 0.670789 O\n0.768114 0.810754 0.292776 O\n0.768114 0.475338 0.957360 O\n0.473972 0.370511 0.103461 O\n0.982022 0.689246 0.957360 O\n0.982022 0.024662 0.292776 O\n0.232950 0.129489 0.103461 O\n0.157446 0.392701 0.408082 O\n0.157446 0.749364 0.764745 O\n0.515381 0.750636 0.408082 O\n0.515381 0.107299 0.764745 O\n0.325888 0.990836 0.816723 O\n0.325888 0.509164 0.335052 O\n0.674112 0.009164 0.183277 O\n0.674112 0.490836 0.664948 O\n0.842554 0.250636 0.235255 O\n0.842554 0.607299 0.591918 O\n0.484619 0.249364 0.591918 O\n0.484619 0.892701 0.235255 O\n0.526028 0.629489 0.896539 O\n0.231886 0.524662 0.042640 O\n0.231886 0.189246 0.707224 O\n0.767050 0.870511 0.896539 O\n0.017978 0.310754 0.042640 O\n0.017978 0.975338 0.707224 O\n0.261500 0.932289 0.329211 O\n0.896922 0.567711 0.329211 O\n0.049443 0.750000 0.299443 O\n",
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"elements": [
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"O"
],
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"density": 2.7488549409800997,
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"volume": 573.1331965191905,
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"formula_full": "Li4 Cr2 Si12 O30",
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"energy": -381.84940651,
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"spacegroup": 74
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{
"id": "mp-779313",
"created_at": "2022-09-04T14:40:13.335838Z",
"structure_string": "Li7 Mn8 B8 O24\n1.0\n-5.243307 0.000000 0.000000\n-0.111762 -9.128019 0.000000\n2.464923 4.126715 10.497063\nLi Mn B O\n7 8 8 24\ndirect\n0.968206 0.966707 0.090584 Li\n0.725418 0.755737 0.331859 Li\n0.477262 0.458938 0.067549 Li\n0.701984 0.712262 0.583145 Li\n0.238978 0.264168 0.347913 Li\n0.199026 0.211090 0.586664 Li\n0.020807 0.992967 0.837768 Li\n0.750064 0.434336 0.367249 Mn\n0.724109 0.060738 0.622168 Mn\n0.469629 0.146044 0.115454 Mn\n0.527696 0.837105 0.868047 Mn\n0.259215 0.939342 0.373016 Mn\n0.000718 0.646331 0.124976 Mn\n0.228465 0.553488 0.627695 Mn\n0.013751 0.350923 0.863008 Mn\n0.968576 0.318130 0.129303 B\n0.761636 0.106579 0.373735 B\n0.483160 0.813740 0.126978 B\n0.720033 0.386236 0.613893 B\n0.523993 0.180913 0.873781 B\n0.260801 0.605093 0.368614 B\n0.231181 0.888025 0.626293 B\n0.048670 0.699197 0.890821 B\n0.976932 0.886523 0.641595 O\n0.721606 0.348326 0.156324 O\n0.896080 0.288975 0.657148 O\n0.591998 0.916810 0.085164 O\n0.611428 0.686084 0.141003 O\n0.820434 0.502334 0.579357 O\n0.962145 0.593840 0.941954 O\n0.931462 0.838557 0.903867 O\n0.664990 0.986863 0.405782 O\n0.591908 0.204079 0.330675 O\n0.761047 0.150951 0.833634 O\n0.527051 0.632652 0.388787 O\n0.458248 0.364771 0.604185 O\n0.235614 0.842461 0.159622 O\n0.402657 0.781945 0.656975 O\n0.318867 0.996011 0.579938 O\n0.093086 0.422301 0.090616 O\n0.090854 0.188436 0.141514 O\n0.410495 0.319624 0.887056 O\n0.405385 0.066225 0.904982 O\n0.154357 0.492047 0.400980 O\n0.090102 0.701099 0.316514 O\n0.250903 0.657066 0.830318 O\n0.028604 0.128178 0.388468 O\n",
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"formula_full": "Li7 Mn8 B8 O24",
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"spacegroup": 1
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{
"id": "mp-774811",
"created_at": "2022-09-04T14:40:13.419211Z",
"structure_string": "Na3 Mn2 P2 C2 O14\n1.0\n5.186673 0.000000 0.000000\n-0.043277 6.583043 0.000000\n-0.225980 -0.179579 8.919577\nNa Mn P C O\n3 2 2 2 14\ndirect\n0.241219 0.480697 0.756828 Na\n0.756740 0.507210 0.241549 Na\n0.753801 0.989726 0.239028 Na\n0.788686 0.762627 0.656827 Mn\n0.217604 0.249777 0.349752 Mn\n0.711889 0.253291 0.576732 P\n0.286462 0.750415 0.427786 P\n0.731205 0.747875 0.925432 C\n0.268323 0.247337 0.075094 C\n0.288861 0.253246 0.938242 O\n0.955851 0.753868 0.861063 O\n0.539429 0.749966 0.826391 O\n0.777591 0.067246 0.670115 O\n0.786727 0.443224 0.673451 O\n0.416507 0.263658 0.536273 O\n0.141173 0.744098 0.575740 O\n0.854605 0.251121 0.424516 O\n0.585377 0.751536 0.462653 O\n0.218846 0.563023 0.325618 O\n0.215276 0.936708 0.332495 O\n0.464949 0.245433 0.173571 O\n0.046401 0.244093 0.146072 O\n0.703900 0.741722 0.063914 O\n",
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],
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"formula_full": "Na3 Mn2 P2 C2 O14",
"formula_reduced": "Na3Mn2P2(CO7)2",
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{
"id": "mp-1183380",
"created_at": "2022-09-04T14:41:11.775480Z",
"structure_string": "Ba6 La2\n1.0\n4.310565 -7.466118 0.000000\n4.310565 7.466118 0.000000\n0.000000 0.000000 6.797502\nBa La\n6 2\ndirect\n0.172745 0.345490 0.250000 Ba\n0.654510 0.827255 0.250000 Ba\n0.172745 0.827255 0.250000 Ba\n0.827255 0.654510 0.750000 Ba\n0.345490 0.172745 0.750000 Ba\n0.827255 0.172745 0.750000 Ba\n0.333333 0.666667 0.750000 La\n0.666667 0.333333 0.250000 La\n",
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"formula_full": "Ba6 La2",
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{
"id": "mp-1235187",
"created_at": "2022-09-04T14:40:11.616335Z",
"structure_string": "Li1 Er2 Tl2 W4 O16\n1.0\n4.315375 5.363673 -3.585268\n4.315375 -5.363673 -3.585268\n0.194659 0.000000 -7.546920\nLi Er Tl W O\n1 2 2 4 16\ndirect\n0.507242 0.492758 0.750000 Li\n0.221754 0.778246 0.750000 Er\n0.774537 0.225463 0.250000 Er\n0.791897 0.208103 0.750000 Tl\n0.206873 0.793127 0.250000 Tl\n0.287369 0.302173 0.704618 W\n0.706915 0.697084 0.286692 W\n0.697827 0.712631 0.795382 W\n0.302916 0.293085 0.213308 W\n0.362568 0.236677 0.953396 O\n0.629634 0.759196 0.057197 O\n0.763323 0.637432 0.546604 O\n0.240805 0.370366 0.442803 O\n0.646413 0.949905 0.617789 O\n0.355039 0.054100 0.382746 O\n0.050095 0.353587 0.882211 O\n0.945900 0.644961 0.117254 O\n0.408406 0.622667 0.546162 O\n0.591533 0.378787 0.461617 O\n0.377333 0.591594 0.953838 O\n0.621213 0.408467 0.038383 O\n0.236101 0.031946 0.804567 O\n0.762385 0.964466 0.193840 O\n0.968054 0.763899 0.695433 O\n0.035534 0.237615 0.306159 O\n",
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"formula_full": "Li1 Er2 Tl2 W4 O16",
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"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.60039248,
"band_gap": 0.9247999999999998,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:53.460000Z",
"spacegroup": 5
},
{
"id": "mp-1208926",
"created_at": "2022-09-04T14:40:13.327483Z",
"structure_string": "Sm4 Ga18 Ir6\n1.0\n3.819382 -6.601147 0.000000\n3.819382 6.601147 0.000000\n0.000000 0.000000 9.585695\nSm Ga Ir\n4 18 6\ndirect\n0.997028 0.667928 0.250000 Sm\n0.002972 0.332072 0.750000 Sm\n0.667928 0.997028 0.250000 Sm\n0.332072 0.002972 0.750000 Sm\n0.127738 0.127737 0.250000 Ga\n0.872263 0.872262 0.750000 Ga\n0.000643 0.333853 0.078443 Ga\n0.999357 0.666147 0.921557 Ga\n0.999357 0.666147 0.578443 Ga\n0.333853 0.000643 0.421557 Ga\n0.000643 0.333853 0.421557 Ga\n0.666147 0.999357 0.578443 Ga\n0.666147 0.999357 0.921557 Ga\n0.333853 0.000643 0.078443 Ga\n0.333775 0.333775 0.561099 Ga\n0.666225 0.666225 0.438901 Ga\n0.666225 0.666225 0.061099 Ga\n0.333775 0.333775 0.938901 Ga\n0.338137 0.544364 0.250000 Ga\n0.661863 0.455636 0.750000 Ga\n0.544364 0.338137 0.250000 Ga\n0.455636 0.661863 0.750000 Ga\n0.671031 0.328969 0.000000 Ir\n0.328969 0.671031 0.000000 Ir\n0.328969 0.671031 0.500000 Ir\n0.671031 0.328969 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sm",
"Ga",
"Ir"
],
"chemical_system": "Ga-Ir-Sm",
"density": 10.33985106398421,
"density_atomic": 0.05792845266710926,
"volume": 483.3548750370455,
"volume_molar": 10.395825337518922,
"formula_full": "Sm4 Ga18 Ir6",
"formula_reduced": "Sm2(Ga3Ir)3",
"formula_anonymous": "A2B3C9",
"energy": -145.54490171,
"energy_per_atom": -5.198032203928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -145.54490171,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0006853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.440000Z",
"spacegroup": 63
},
{
"id": "mp-1215643",
"created_at": "2022-09-04T14:40:14.176948Z",
"structure_string": "Zn1 Cu2 Ge1 Se2 S2\n1.0\n5.488323 -0.011801 0.000000\n-0.011801 5.488323 0.000000\n2.738261 2.738261 5.458342\nZn Cu Ge Se S\n1 2 1 2 2\ndirect\n0.993383 0.993383 0.013234 Zn\n0.259185 0.759185 0.481629 Cu\n0.759185 0.259185 0.481629 Cu\n0.492629 0.492629 0.014741 Ge\n0.382805 0.873289 0.743906 Se\n0.873289 0.382805 0.743906 Se\n0.611755 0.611755 0.260477 S\n0.127768 0.127768 0.260477 S\n",
"nsites": 8,
"nelements": 5,
"elements": [
"Zn",
"Cu",
"Ge",
"Se",
"S"
],
"chemical_system": "Cu-Ge-S-Se-Zn",
"density": 4.9205119790442895,
"density_atomic": 0.04865773917713763,
"volume": 164.41372195440778,
"volume_molar": 12.376532206061825,
"formula_full": "Zn1 Cu2 Ge1 Se2 S2",
"formula_reduced": "ZnCu2Ge(SeS)2",
"formula_anonymous": "ABC2D2E2",
"energy": -34.43608111,
"energy_per_atom": -4.30451013875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.48608111,
"band_gap": 0.0514999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.86e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.750000Z",
"spacegroup": 42
}
]
}