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{
"id": "mp-1180295",
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"structure_string": "Na6 Si34\n1.0\n0.000000 7.400189 7.400189\n7.400189 0.000000 7.400189\n7.400189 7.400189 0.000000\nNa Si\n6 34\ndirect\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Na\n0.125000 0.625000 0.625000 Na\n0.625000 0.125000 0.625000 Na\n0.625000 0.625000 0.125000 Na\n0.625000 0.625000 0.625000 Na\n0.500000 0.500000 0.500000 Si\n0.750000 0.750000 0.750000 Si\n0.779466 0.406845 0.406845 Si\n0.406845 0.779466 0.406845 Si\n0.406845 0.406845 0.779466 Si\n0.406845 0.406845 0.406845 Si\n0.470534 0.843155 0.843155 Si\n0.843155 0.470534 0.843155 Si\n0.843155 0.843155 0.470534 Si\n0.843155 0.843155 0.843155 Si\n0.860654 0.253803 0.253803 Si\n0.253803 0.860654 0.631741 Si\n0.253803 0.631741 0.860654 Si\n0.631741 0.253803 0.253803 Si\n0.253803 0.253803 0.860654 Si\n0.860654 0.631741 0.253803 Si\n0.631741 0.860654 0.253803 Si\n0.253803 0.253803 0.631741 Si\n0.253803 0.860654 0.253803 Si\n0.631741 0.253803 0.860654 Si\n0.860654 0.253803 0.631741 Si\n0.253803 0.631741 0.253803 Si\n0.389346 0.996197 0.996197 Si\n0.996197 0.389346 0.618259 Si\n0.996197 0.618259 0.389346 Si\n0.618259 0.996197 0.996197 Si\n0.996197 0.996197 0.389346 Si\n0.389346 0.618259 0.996197 Si\n0.618259 0.389346 0.996197 Si\n0.996197 0.996197 0.618259 Si\n0.996197 0.389346 0.996197 Si\n0.618259 0.996197 0.389346 Si\n0.389346 0.996197 0.618259 Si\n0.996197 0.618259 0.996197 Si\n",
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{
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"structure_string": "Li4 Ni2 P4 O14\n1.0\n5.114915 0.000000 0.000000\n-2.469593 6.598813 0.000000\n-0.065715 -3.729386 7.833240\nLi Ni P O\n4 2 4 14\ndirect\n0.065285 0.301741 0.008526 Li\n0.322411 0.860602 0.749055 Li\n0.677589 0.139398 0.250945 Li\n0.934715 0.698259 0.991474 Li\n0.145016 0.817208 0.334140 Ni\n0.854984 0.182792 0.665860 Ni\n0.253143 0.250538 0.395547 P\n0.480469 0.693300 0.140906 P\n0.519531 0.306700 0.859094 P\n0.746857 0.749462 0.604453 P\n0.997873 0.280422 0.433692 O\n0.438478 0.136600 0.551438 O\n0.155010 0.139357 0.258987 O\n0.199427 0.231313 0.852733 O\n0.305404 0.623160 0.988016 O\n0.456526 0.483150 0.314999 O\n0.649150 0.149500 0.846978 O\n0.350850 0.850500 0.153022 O\n0.543474 0.516850 0.685001 O\n0.694596 0.376840 0.011984 O\n0.800573 0.768687 0.147267 O\n0.844990 0.860643 0.741013 O\n0.561522 0.863400 0.448562 O\n0.002127 0.719578 0.566308 O\n",
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"formula_full": "Li4 Ni2 P4 O14",
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"spacegroup": 2
},
{
"id": "mp-1247528",
"created_at": "2022-09-04T14:39:09.471712Z",
"structure_string": "Mg2 Ti2 Al2 S8\n1.0\n6.366903 -0.001462 3.677100\n2.105527 5.941717 3.703771\n0.023006 0.048943 7.314345\nMg Ti Al S\n2 2 2 8\ndirect\n0.874917 0.875034 0.875141 Mg\n0.125084 0.124972 0.124859 Mg\n0.500002 0.499995 0.999997 Ti\n0.499998 0.999995 0.500008 Ti\n0.500000 0.500014 0.499981 Al\n0.000002 0.499992 0.500012 Al\n0.747699 0.735535 0.735527 S\n0.260295 0.265062 0.714248 S\n0.260379 0.714242 0.265064 S\n0.718763 0.264500 0.264451 S\n0.739616 0.285759 0.734928 S\n0.281235 0.735498 0.735545 S\n0.252302 0.264457 0.264486 S\n0.739712 0.734941 0.285753 S\n",
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"spacegroup": 74
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{
"id": "mp-744790",
"created_at": "2022-09-04T14:39:09.216657Z",
"structure_string": "Cr2 H20 S2 O18\n1.0\n5.890691 0.000000 0.000000\n0.915561 7.209700 0.000000\n0.896048 3.012840 11.990946\nCr H S O\n2 20 2 18\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.342489 0.042841 0.266470 H\n0.657511 0.957159 0.733530 H\n0.419515 0.524098 0.824181 H\n0.580485 0.475902 0.175819 H\n0.931529 0.638753 0.291826 H\n0.068471 0.361247 0.708174 H\n0.326494 0.698913 0.089890 H\n0.673506 0.301087 0.910110 H\n0.394814 0.292517 0.399095 H\n0.605186 0.707483 0.600905 H\n0.173181 0.784780 0.490148 H\n0.826819 0.215220 0.509852 H\n0.339860 0.090544 0.459784 H\n0.660140 0.909456 0.540216 H\n0.755529 0.739177 0.365077 H\n0.244471 0.260823 0.634923 H\n0.747450 0.283595 0.035642 H\n0.252550 0.716405 0.964358 H\n0.561014 0.673373 0.209740 H\n0.438986 0.326627 0.790260 H\n0.703316 0.040433 0.228660 S\n0.296684 0.959567 0.771340 S\n0.708072 0.249166 0.178437 O\n0.291928 0.750834 0.821563 O\n0.820878 0.612364 0.355430 O\n0.179122 0.387636 0.644570 O\n0.451894 0.154414 0.405822 O\n0.548106 0.845586 0.594178 O\n0.437859 0.996448 0.207663 O\n0.562141 0.003552 0.792337 O\n0.836264 0.928404 0.150007 O\n0.163736 0.071596 0.849993 O\n0.192885 0.745267 0.036108 O\n0.807115 0.254733 0.963892 O\n0.250585 0.499285 0.422571 O\n0.749415 0.500715 0.577429 O\n0.014692 0.755609 0.512266 O\n0.985308 0.244391 0.487734 O\n0.538783 0.615564 0.149075 O\n0.461217 0.384436 0.850925 O\n",
"nsites": 42,
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"elements": [
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"formula_full": "Cr2 H20 S2 O18",
"formula_reduced": "CrH10SO9",
"formula_anonymous": "ABC9D10",
"energy": -236.01174879,
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{
"id": "mp-1173235",
"created_at": "2022-09-04T14:39:09.218868Z",
"structure_string": "Sr3 Ir2 O7\n1.0\n5.705155 1.209336 0.309099\n1.016687 5.742616 0.309099\n1.938811 2.005183 6.389455\nSr Ir O\n3 2 7\ndirect\n0.306527 0.306527 0.608409 Sr\n0.500000 0.500000 0.000000 Sr\n0.693473 0.693473 0.391591 Sr\n0.082636 0.082636 0.200218 Ir\n0.917364 0.917364 0.799782 Ir\n0.000000 0.000000 0.000000 O\n0.219738 0.219738 0.325132 O\n0.330948 0.756021 0.258755 O\n0.243979 0.669052 0.741245 O\n0.756021 0.330948 0.258755 O\n0.669052 0.243979 0.741245 O\n0.780262 0.780262 0.674867 O\n",
"nsites": 12,
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"elements": [
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"volume": 195.85603561258287,
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"formula_full": "Sr3 Ir2 O7",
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{
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"created_at": "2022-09-04T14:39:09.223468Z",
"structure_string": "Tm6 Ag4 Pb8\n1.0\n-2.470141 -4.285926 0.000713\n-4.940283 0.000000 0.000000\n0.000000 0.004629 -23.451854\nTm Ag Pb\n6 4 8\ndirect\n0.999629 0.000185 0.232864 Tm\n0.999750 0.000125 0.574584 Tm\n0.999988 0.000006 0.912035 Tm\n0.999990 0.000005 0.097620 Tm\n0.000352 0.999824 0.420916 Tm\n0.000806 0.999597 0.757696 Tm\n0.332984 0.333508 0.165204 Ag\n0.332911 0.333545 0.505075 Ag\n0.333995 0.333003 0.846055 Ag\n0.666607 0.666697 0.164696 Ag\n0.666585 0.666708 0.501340 Pb\n0.667519 0.666241 0.832648 Pb\n0.666118 0.666941 0.030284 Pb\n0.666869 0.666565 0.353659 Pb\n0.666623 0.666689 0.688039 Pb\n0.333343 0.333328 0.299492 Pb\n0.333102 0.333449 0.639646 Pb\n0.332828 0.333586 0.978148 Pb\n",
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{
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"structure_string": "Ba4 Mg8\n1.0\n3.333021 -5.772962 0.000000\n3.333021 5.772962 0.000000\n0.000000 0.000000 10.588289\nBa Mg\n4 8\ndirect\n0.333333 0.666667 0.443115 Ba\n0.666667 0.333333 0.943115 Ba\n0.666667 0.333333 0.556885 Ba\n0.333333 0.666667 0.056885 Ba\n0.161353 0.322706 0.750000 Mg\n0.838647 0.161353 0.250000 Mg\n0.322706 0.161353 0.250000 Mg\n0.677294 0.838647 0.750000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.838647 0.677294 0.250000 Mg\n0.161353 0.838647 0.750000 Mg\n",
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{
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"structure_string": "Cs2 Tl2 I6\n1.0\n0.000000 6.315359 6.315359\n6.315359 0.000000 6.315359\n6.315359 6.315359 0.000000\nCs Tl I\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.757619 0.242381 0.242381 I\n0.242381 0.242381 0.757619 I\n0.242381 0.757619 0.757619 I\n0.242381 0.757619 0.242381 I\n0.757619 0.242381 0.757619 I\n0.757619 0.757619 0.242381 I\n",
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{
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"elements": [
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"B",
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],
"chemical_system": "B-Mg-Nd-O-Si",
"density": 5.429702553759078,
"density_atomic": 0.08143893574127309,
"volume": 1719.0794394068719,
"volume_molar": 7.394670258378623,
"formula_full": "Nd26 Mg4 Si8 B16 O86",
"formula_reduced": "Nd13Mg2Si4B8O43",
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"updated_at": "2021-11-28T01:34:26.915000Z",
"spacegroup": 11
},
{
"id": "mp-1023121",
"created_at": "2022-09-04T14:39:09.251679Z",
"structure_string": "Cs2 Mg12 Mn2\n1.0\n5.357162 0.000000 0.000000\n0.000000 6.822142 0.000000\n0.000000 0.000000 11.706535\nCs Mg Mn\n2 12 2\ndirect\n0.500000 0.500000 0.834169 Cs\n0.500000 0.000000 0.334169 Cs\n0.500000 0.246673 0.081514 Mg\n0.500000 0.753327 0.081514 Mg\n0.000000 0.220474 0.920071 Mg\n0.000000 0.779526 0.920071 Mg\n0.000000 0.500000 0.171438 Mg\n0.000000 0.500000 0.651342 Mg\n0.500000 0.746673 0.581514 Mg\n0.500000 0.253327 0.581514 Mg\n0.000000 0.720474 0.420071 Mg\n0.000000 0.279526 0.420071 Mg\n0.000000 0.000000 0.671438 Mg\n0.000000 0.000000 0.151342 Mg\n0.500000 0.500000 0.339910 Mn\n0.500000 0.000000 0.839910 Mn\n",
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],
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"density": 2.590102216788353,
"density_atomic": 0.03739694109982595,
"volume": 427.8424793431692,
"volume_molar": 16.103297710699735,
"formula_full": "Cs2 Mg12 Mn2",
"formula_reduced": "CsMg6Mn",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:34:26.811000Z",
"spacegroup": 38
},
{
"id": "mp-20083",
"created_at": "2022-09-04T14:39:09.255767Z",
"structure_string": "Sc4 Cu4 Si4\n1.0\n3.975532 0.000000 0.000000\n0.000000 6.557102 0.000000\n0.000000 0.000000 7.237398\nSc Cu Si\n4 4 4\ndirect\n0.750000 0.990762 0.194680 Sc\n0.250000 0.509238 0.694680 Sc\n0.750000 0.490762 0.305320 Sc\n0.250000 0.009238 0.805320 Sc\n0.250000 0.657408 0.066331 Cu\n0.250000 0.157408 0.433669 Cu\n0.750000 0.842592 0.566331 Cu\n0.750000 0.342592 0.933669 Cu\n0.250000 0.271304 0.109216 Si\n0.250000 0.771304 0.390784 Si\n0.750000 0.728696 0.890784 Si\n0.750000 0.228696 0.609216 Si\n",
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],
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"density": 4.808726932505082,
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"volume": 188.6642654617402,
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"formula_full": "Sc4 Cu4 Si4",
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"spacegroup": 62
},
{
"id": "mp-1206774",
"created_at": "2022-09-04T14:39:09.262035Z",
"structure_string": "Mn3 As1 N1\n1.0\n3.826193 0.000000 0.000000\n0.000000 3.826193 0.000000\n0.000000 0.000000 3.826193\nMn As N\n3 1 1\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 N\n",
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"elements": [
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],
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"density": 7.52214294494203,
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"volume": 56.01451996535521,
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"formula_full": "Mn3 As1 N1",
"formula_reduced": "Mn3AsN",
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"updated_at": "2021-11-28T01:34:41.412000Z",
"spacegroup": 221
}
]
}