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{
"id": "mp-1186034",
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{
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{
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"structure_string": "In2 Ge2 O7\n1.0\n4.484187 3.380853 0.000000\n-4.484187 3.380853 0.000000\n0.000000 1.086152 4.890714\nIn Ge O\n2 2 7\ndirect\n0.308036 0.691964 0.000000 In\n0.691964 0.308036 0.000000 In\n0.233268 0.233268 0.594525 Ge\n0.766732 0.766732 0.405475 Ge\n0.925821 0.595585 0.210759 O\n0.404415 0.074179 0.789241 O\n0.074179 0.404415 0.789241 O\n0.595585 0.925821 0.210759 O\n0.000000 0.000000 0.500000 O\n0.590425 0.590425 0.725549 O\n0.409575 0.409575 0.274451 O\n",
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"formula_full": "In2 Ge2 O7",
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"spacegroup": 12
},
{
"id": "mp-1094169",
"created_at": "2022-09-04T14:44:13.491384Z",
"structure_string": "La2 Mg6\n1.0\n3.468568 -6.007736 0.000000\n3.468568 6.007736 0.000000\n0.000000 0.000000 5.267030\nLa Mg\n2 6\ndirect\n0.666667 0.333333 0.750000 La\n0.333333 0.666667 0.250000 La\n0.161131 0.838869 0.750000 Mg\n0.677737 0.838869 0.750000 Mg\n0.161131 0.322263 0.750000 Mg\n0.838869 0.161131 0.250000 Mg\n0.838869 0.677737 0.250000 Mg\n0.322263 0.161131 0.250000 Mg\n",
"nsites": 8,
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"volume": 219.51127932458417,
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"formula_full": "La2 Mg6",
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"updated_at": "2021-11-28T01:36:27.157000Z",
"spacegroup": 194
},
{
"id": "mp-1518151",
"created_at": "2022-09-04T14:44:10.763560Z",
"structure_string": "Na1 La1 Hf1 Zr1 O6\n1.0\n-0.000000 -4.137932 -4.137932\n4.137932 -0.000000 -4.137932\n4.137932 -4.137932 -0.000000\nNa La Hf Zr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 La\n0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751754 0.248246 0.248246 O\n0.248246 0.751754 0.751754 O\n0.751754 0.248246 0.751754 O\n0.248246 0.751754 0.248246 O\n0.751754 0.751754 0.248246 O\n0.248246 0.248246 0.751754 O\n",
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"elements": [
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"formula_full": "Na1 La1 Hf1 Zr1 O6",
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},
{
"id": "mp-1209612",
"created_at": "2022-09-04T14:44:13.531861Z",
"structure_string": "Rb8 La4 Br20\n1.0\n8.854962 0.000000 0.000000\n0.000000 9.544708 0.000000\n0.000000 0.000000 14.302439\nRb La Br\n8 4 20\ndirect\n0.946864 0.004878 0.827515 Rb\n0.053136 0.995122 0.172485 Rb\n0.446864 0.995122 0.672485 Rb\n0.053136 0.504878 0.172485 Rb\n0.553136 0.004878 0.327515 Rb\n0.946864 0.495122 0.827515 Rb\n0.553136 0.495122 0.327515 Rb\n0.446864 0.504878 0.672485 Rb\n0.926355 0.750000 0.504084 La\n0.073645 0.250000 0.495916 La\n0.426355 0.250000 0.995916 La\n0.573645 0.750000 0.004084 La\n0.121814 0.750000 0.674436 Br\n0.878186 0.250000 0.325564 Br\n0.621814 0.250000 0.825564 Br\n0.378186 0.750000 0.174436 Br\n0.839488 0.042461 0.574503 Br\n0.160512 0.957539 0.425497 Br\n0.339488 0.957539 0.925497 Br\n0.160512 0.542461 0.425497 Br\n0.660512 0.042461 0.074503 Br\n0.839488 0.457539 0.574503 Br\n0.660512 0.457539 0.074503 Br\n0.339488 0.542461 0.925497 Br\n0.585568 0.750000 0.508775 Br\n0.414432 0.250000 0.491225 Br\n0.085568 0.250000 0.991225 Br\n0.914432 0.750000 0.008775 Br\n0.660078 0.750000 0.801608 Br\n0.339922 0.250000 0.198392 Br\n0.160078 0.250000 0.698392 Br\n0.839922 0.750000 0.301608 Br\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.897776983364435,
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"volume": 1208.8139204346503,
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"formula_full": "Rb8 La4 Br20",
"formula_reduced": "Rb2LaBr5",
"formula_anonymous": "AB2C5",
"energy": -133.00992562,
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{
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"created_at": "2022-09-04T14:44:13.536829Z",
"structure_string": "Cr1 B4 Mo1\n1.0\n-1.506663 2.608736 3.157485\n1.506663 -2.608736 3.157485\n1.506663 2.608736 -3.157485\nCr B Mo\n1 4 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.079610 0.746218 0.333392 B\n0.587174 0.253782 0.333392 B\n0.920390 0.253782 0.666608 B\n0.412826 0.746218 0.666608 B\n0.500000 0.500000 0.000000 Mo\n",
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"volume": 49.64180245147536,
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"formula_full": "Cr1 B4 Mo1",
"formula_reduced": "CrB4Mo",
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{
"id": "mp-676400",
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"structure_string": "Tl1 N1 O2\n1.0\n3.840657 0.000000 0.000000\n0.174040 4.288925 0.000000\n0.386197 0.753287 4.576890\nTl N O\n1 1 2\ndirect\n0.984483 0.978217 0.028119 Tl\n0.477942 0.432384 0.568638 N\n0.392706 0.414313 0.313279 O\n0.644871 0.675085 0.589963 O\n",
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"formula_full": "Tl1 N1 O2",
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{
"id": "mp-1202169",
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"structure_string": "Na2 Pr6 Ge8 O26\n1.0\n6.948205 0.000000 0.000000\n-0.202522 7.197906 0.000000\n-1.797905 -2.616103 11.619412\nNa Pr Ge O\n2 6 8 26\ndirect\n0.122833 0.806590 0.348782 Na\n0.877167 0.193410 0.651218 Na\n0.946721 0.675724 0.645529 Pr\n0.053279 0.324276 0.354471 Pr\n0.725527 0.912231 0.135223 Pr\n0.274473 0.087769 0.864777 Pr\n0.553662 0.537283 0.834905 Pr\n0.446338 0.462717 0.165095 Pr\n0.228733 0.939524 0.120522 Ge\n0.771267 0.060476 0.879478 Ge\n0.405651 0.722286 0.567286 Ge\n0.594349 0.277714 0.432714 Ge\n0.115507 0.600729 0.897947 Ge\n0.884493 0.399271 0.102053 Ge\n0.690165 0.844344 0.404860 Ge\n0.309835 0.155656 0.595140 Ge\n0.592423 0.647460 0.657555 O\n0.407577 0.352540 0.342445 O\n0.643588 0.885404 0.928962 O\n0.356412 0.114596 0.071038 O\n0.411239 0.791741 0.159270 O\n0.588761 0.208259 0.840730 O\n0.246715 0.723028 0.814902 O\n0.753285 0.276972 0.185098 O\n0.051824 0.793107 0.007493 O\n0.948176 0.206893 0.992507 O\n0.750922 0.694738 0.282252 O\n0.249078 0.305262 0.717748 O\n0.851702 0.884703 0.531556 O\n0.148298 0.115297 0.468444 O\n0.187219 0.581703 0.518689 O\n0.812781 0.418297 0.481311 O\n0.453129 0.780950 0.434692 O\n0.546871 0.219050 0.565308 O\n0.325099 0.938876 0.650824 O\n0.674901 0.061124 0.349176 O\n0.895645 0.510980 0.805137 O\n0.104355 0.489020 0.194863 O\n0.716531 0.551360 0.045633 O\n0.283469 0.448640 0.954367 O\n0.931323 0.986595 0.780263 O\n0.068677 0.013405 0.219737 O\n",
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"formula_full": "Na2 Pr6 Ge8 O26",
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{
"id": "mp-1218494",
"created_at": "2022-09-04T14:44:10.781307Z",
"structure_string": "Sr3 Ca1 Hf4 O12\n1.0\n8.200833 0.000000 0.000000\n0.000000 5.749930 0.000000\n0.000000 0.004497 5.813837\nSr Ca Hf O\n3 1 4 12\ndirect\n0.500000 0.003751 0.029616 Sr\n0.000000 0.506946 0.473078 Sr\n0.000000 0.992877 0.966520 Sr\n0.500000 0.501956 0.538826 Ca\n0.252512 0.999901 0.499148 Hf\n0.748026 0.500245 0.001137 Hf\n0.747488 0.999901 0.499148 Hf\n0.251974 0.500245 0.001137 Hf\n0.500000 0.565016 0.963584 O\n0.500000 0.913683 0.484799 O\n0.000000 0.432868 0.022236 O\n0.000000 0.063845 0.509009 O\n0.282327 0.209117 0.790560 O\n0.703139 0.297253 0.297250 O\n0.782004 0.792638 0.207437 O\n0.216206 0.710374 0.710634 O\n0.217996 0.792638 0.207437 O\n0.783794 0.710374 0.710634 O\n0.717673 0.209117 0.790560 O\n0.296861 0.297253 0.297250 O\n",
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"formula_full": "Sr3 Ca1 Hf4 O12",
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{
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"created_at": "2022-09-04T14:44:17.378774Z",
"structure_string": "Cs4 H96 Rh4 S8 O80\n1.0\n12.438593 0.000000 0.000000\n0.000000 12.438593 0.000000\n0.000000 0.000000 12.438593\nCs H Rh S O\n4 96 4 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.208110 0.621414 0.176060 H\n0.791890 0.121414 0.323940 H\n0.291890 0.378586 0.676060 H\n0.708110 0.878586 0.823940 H\n0.176060 0.208110 0.621414 H\n0.323940 0.791890 0.121414 H\n0.676060 0.291890 0.378586 H\n0.823940 0.708110 0.878586 H\n0.621414 0.176060 0.208110 H\n0.121414 0.323940 0.791890 H\n0.378586 0.676060 0.291890 H\n0.878586 0.823940 0.708110 H\n0.791890 0.378586 0.823940 H\n0.208110 0.878586 0.676060 H\n0.708110 0.621414 0.323940 H\n0.291890 0.121414 0.176060 H\n0.823940 0.791890 0.378586 H\n0.676060 0.208110 0.878586 H\n0.323940 0.708110 0.621414 H\n0.176060 0.291890 0.121414 H\n0.378586 0.823940 0.791890 H\n0.878586 0.676060 0.208110 H\n0.621414 0.323940 0.708110 H\n0.121414 0.176060 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"nsites": 192,
"nelements": 5,
"elements": [
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"Rh",
"S",
"O"
],
"chemical_system": "Cs-H-O-Rh-S",
"density": 2.223114191808381,
"density_atomic": 0.09976712467232024,
"volume": 1924.481642932115,
"volume_molar": 6.0361975748819034,
"formula_full": "Cs4 H96 Rh4 S8 O80",
"formula_reduced": "CsH24Rh(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1059.29769458,
"energy_per_atom": -5.517175492604167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"band_gap": 2.8625,
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"total_magnetization": 0.0027892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.408000Z",
"spacegroup": 205
},
{
"id": "mp-1110881",
"created_at": "2022-09-04T14:44:10.782050Z",
"structure_string": "K3 Pr1 Cl6\n1.0\n0.000000 5.727701 5.727701\n5.727701 0.000000 5.727701\n5.727701 5.727701 0.000000\nK Pr Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pr\n0.760465 0.239535 0.239535 Cl\n0.239535 0.239535 0.760465 Cl\n0.239535 0.760465 0.760465 Cl\n0.239535 0.760465 0.239535 Cl\n0.760465 0.239535 0.760465 Cl\n0.760465 0.760465 0.239535 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cl-K-Pr",
"density": 2.080777908816864,
"density_atomic": 0.02660902664265544,
"volume": 375.8123186651841,
"volume_molar": 22.631946823437136,
"formula_full": "K3 Pr1 Cl6",
"formula_reduced": "K3PrCl6",
"formula_anonymous": "AB3C6",
"energy": -43.09933381,
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"updated_at": "2021-11-28T01:36:27.281000Z",
"spacegroup": 225
}
]
}