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{
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{
"id": "mp-15900",
"created_at": "2022-09-04T14:47:16.127009Z",
"structure_string": "Sr3 Sc2 Cu2 S2 O5\n1.0\n-2.048151 2.048151 13.079181\n2.048151 -2.048151 13.079181\n2.048151 2.048151 -13.079181\nSr Sc Cu S O\n3 2 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.644881 0.644881 0.000000 Sr\n0.355119 0.355119 0.000000 Sr\n0.923709 0.923709 0.000000 Sc\n0.076291 0.076291 0.000000 Sc\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.800819 0.800819 0.000000 S\n0.199181 0.199181 0.000000 S\n0.000000 0.000000 0.000000 O\n0.913281 0.413281 0.500000 O\n0.413281 0.913281 0.500000 O\n0.586719 0.086719 0.500000 O\n0.086719 0.586719 0.500000 O\n",
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"density_atomic": 0.06379160816475217,
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"volume_molar": 9.44033382015836,
"formula_full": "Sr3 Sc2 Cu2 S2 O5",
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"updated_at": "2021-11-28T01:38:06.724000Z",
"spacegroup": 139
},
{
"id": "mp-1232973",
"created_at": "2022-09-04T14:47:16.129085Z",
"structure_string": "Li1 Mn6 O4 F8\n1.0\n-5.039500 0.185837 -0.022615\n-0.220917 4.921786 -6.368199\n0.173057 -4.886604 -3.158826\nLi Mn O F\n1 6 4 8\ndirect\n0.505422 0.227493 0.228027 Li\n0.497639 0.982654 0.518147 Mn\n0.574063 0.656079 0.152934 Mn\n0.496334 0.333882 0.799356 Mn\n0.967241 0.670546 0.660350 Mn\n0.004136 0.332256 0.320667 Mn\n0.996134 0.973644 0.005306 Mn\n0.819638 0.753448 0.940160 O\n0.687571 0.766956 0.471018 O\n0.670223 0.405278 0.104570 O\n0.332932 0.218660 0.512306 O\n0.800259 0.420821 0.617306 F\n0.804278 0.091652 0.306990 F\n0.685366 0.096557 0.815910 F\n0.285834 0.560553 0.840338 F\n0.335729 0.898670 0.196000 F\n0.153724 0.572279 0.375694 F\n0.201262 0.214378 0.023817 F\n0.196100 0.899191 0.694438 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.907186752446145,
"density_atomic": 0.0809084480763763,
"volume": 234.83332645392358,
"volume_molar": 7.44315445812926,
"formula_full": "Li1 Mn6 O4 F8",
"formula_reduced": "LiMn6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -139.90524239,
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"updated_at": "2021-11-28T01:38:03.853000Z",
"spacegroup": 1
},
{
"id": "mp-1233487",
"created_at": "2022-09-04T14:47:16.131411Z",
"structure_string": "Ba2 Mg1 Mo4 Se4 O22\n1.0\n8.235545 0.027771 -0.034047\n0.039797 7.239203 -3.523896\n-0.038834 0.050968 9.012434\nBa Mg Mo Se O\n2 1 4 4 22\ndirect\n0.645836 0.221244 0.987794 Ba\n0.159880 0.759602 0.994043 Ba\n0.883815 0.619831 0.249796 Mg\n0.651773 0.867812 0.232134 Mo\n0.160566 0.149153 0.785318 Mo\n0.660749 0.629036 0.790813 Mo\n0.177406 0.359769 0.218416 Mo\n0.805602 0.305740 0.416950 Se\n0.299884 0.120986 0.422491 Se\n0.802180 0.891330 0.591579 Se\n0.317434 0.713165 0.586871 Se\n0.103812 0.557446 0.174092 O\n0.589697 0.812276 0.997946 O\n0.397741 0.923180 0.280011 O\n0.663113 0.868687 0.722402 O\n0.404377 0.639575 0.724194 O\n0.871908 0.856920 0.206887 O\n0.382765 0.318919 0.171198 O\n0.896183 0.388566 0.285946 O\n0.177639 0.026296 0.521186 O\n0.897533 0.087997 0.724605 O\n0.629290 0.428528 0.815920 O\n0.682278 0.493854 0.529590 O\n0.667136 0.160681 0.276188 O\n0.645773 0.621503 0.203356 O\n0.372066 0.144958 0.809301 O\n0.095664 0.168308 0.992135 O\n0.156002 0.135380 0.285144 O\n0.161486 0.844052 0.713139 O\n0.674181 0.981337 0.488869 O\n0.870582 0.661607 0.825843 O\n0.203931 0.517026 0.469188 O\n0.128182 0.373675 0.806653 O\n",
"nsites": 33,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Mo",
"Se",
"O"
],
"chemical_system": "Ba-Mg-Mo-O-Se",
"density": 4.162478795099662,
"density_atomic": 0.061250206869537034,
"volume": 538.7736905165074,
"volume_molar": 9.832033339621466,
"formula_full": "Ba2 Mg1 Mo4 Se4 O22",
"formula_reduced": "Ba2MgMo4(Se2O11)2",
"formula_anonymous": "AB2C4D4E22",
"energy": -236.3017853,
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"updated_at": "2021-11-28T01:38:04.442000Z",
"spacegroup": 1
},
{
"id": "mp-1203073",
"created_at": "2022-09-04T14:47:16.002994Z",
"structure_string": "Hf12 Cr12 Ga24\n1.0\n8.541692 0.000000 0.000000\n0.000000 9.091255 0.000000\n0.000000 0.000000 9.991768\nHf Cr Ga\n12 12 24\ndirect\n0.474177 0.165800 0.952313 Hf\n0.025823 0.334200 0.452313 Hf\n0.974177 0.834200 0.047687 Hf\n0.525823 0.665800 0.547687 Hf\n0.525823 0.834200 0.047687 Hf\n0.974177 0.665800 0.547687 Hf\n0.025823 0.165800 0.952313 Hf\n0.474177 0.334200 0.452313 Hf\n0.250000 0.164445 0.679788 Hf\n0.250000 0.335555 0.179788 Hf\n0.750000 0.835555 0.320212 Hf\n0.750000 0.664445 0.820212 Hf\n0.500041 0.424952 0.756506 Cr\n0.999959 0.075048 0.256506 Cr\n0.000041 0.575048 0.243494 Cr\n0.499959 0.924952 0.743494 Cr\n0.499959 0.575048 0.243494 Cr\n0.000041 0.924952 0.743494 Cr\n0.999959 0.424952 0.756506 Cr\n0.500041 0.075048 0.256506 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.924528 0.178073 0.679986 Ga\n0.575472 0.321927 0.179986 Ga\n0.424528 0.821927 0.320014 Ga\n0.075472 0.678073 0.820014 Ga\n0.075472 0.821927 0.320014 Ga\n0.424528 0.678073 0.820014 Ga\n0.575472 0.178073 0.679986 Ga\n0.924528 0.321927 0.179986 Ga\n0.250000 0.567675 0.380583 Ga\n0.250000 0.932325 0.880583 Ga\n0.750000 0.432325 0.619417 Ga\n0.750000 0.067675 0.119417 Ga\n0.250000 0.487748 0.628749 Ga\n0.250000 0.012252 0.128749 Ga\n0.750000 0.512252 0.371251 Ga\n0.750000 0.987748 0.871251 Ga\n0.250000 0.642545 0.093272 Ga\n0.250000 0.857455 0.593272 Ga\n0.750000 0.357455 0.906728 Ga\n0.750000 0.142545 0.406728 Ga\n0.250000 0.384918 0.896716 Ga\n0.250000 0.115082 0.396716 Ga\n0.750000 0.615082 0.103284 Ga\n0.750000 0.884918 0.603284 Ga\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Hf",
"Cr",
"Ga"
],
"chemical_system": "Cr-Ga-Hf",
"density": 9.500408356292004,
"density_atomic": 0.06186302450513724,
"volume": 775.9077475433484,
"volume_molar": 9.73463681766789,
"formula_full": "Hf12 Cr12 Ga24",
"formula_reduced": "HfCrGa2",
"formula_anonymous": "ABC2",
"energy": -322.97141151,
"energy_per_atom": -6.728571073125,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:04.687000Z",
"spacegroup": 62
},
{
"id": "mp-505153",
"created_at": "2022-09-04T14:47:16.016265Z",
"structure_string": "K12 Ni4 O8\n1.0\n6.093919 -0.000352 -0.004381\n-0.000352 6.094957 0.001086\n-0.010554 0.002642 14.077442\nK Ni O\n12 4 8\ndirect\n0.949379 0.050902 0.750127 K\n0.050658 0.949107 0.249908 K\n0.550750 0.550859 0.499991 K\n0.449249 0.449179 0.999969 K\n0.479811 0.021931 0.624795 K\n0.521133 0.978290 0.124880 K\n0.521627 0.020028 0.374881 K\n0.477406 0.979897 0.874520 K\n0.978603 0.519886 0.874880 K\n0.022231 0.479825 0.375309 K\n0.020190 0.521844 0.625214 K\n0.979080 0.478531 0.125528 K\n0.504337 0.495406 0.249869 Ni\n0.995362 0.995250 0.000041 Ni\n0.495608 0.504553 0.750060 Ni\n0.004481 0.004515 0.499986 Ni\n0.701372 0.714026 0.739763 O\n0.298464 0.285972 0.239463 O\n0.214010 0.798696 0.489703 O\n0.786013 0.201272 0.989617 O\n0.286039 0.298733 0.760341 O\n0.713998 0.701164 0.260351 O\n0.798652 0.214039 0.510265 O\n0.201549 0.786092 0.010539 O\n",
"nsites": 24,
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"elements": [
"K",
"Ni",
"O"
],
"chemical_system": "K-Ni-O",
"density": 2.6421329570436307,
"density_atomic": 0.04590081763566216,
"volume": 522.8665029564409,
"volume_molar": 13.11989866455268,
"formula_full": "K12 Ni4 O8",
"formula_reduced": "K3NiO2",
"formula_anonymous": "AB2C3",
"energy": -103.24794301,
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"updated_at": "2021-11-28T01:37:58.398000Z",
"spacegroup": 92
},
{
"id": "mp-755986",
"created_at": "2022-09-04T14:47:16.052860Z",
"structure_string": "Li4 Nb2 Cr6 O16\n1.0\n3.014795 -5.221781 -0.000038\n6.051922 0.012894 0.012520\n-3.009276 -1.737334 9.812706\nLi Nb Cr O\n4 2 6 16\ndirect\n0.307135 0.385724 0.564563 Li\n0.807125 0.385748 0.064591 Li\n0.192786 0.614424 0.935719 Li\n0.692796 0.614402 0.435698 Li\n0.750353 0.499285 0.749621 Nb\n0.250373 0.499253 0.249596 Nb\n0.750173 0.999893 0.750665 Cr\n0.249916 0.999914 0.750679 Cr\n0.000116 0.999747 0.499281 Cr\n0.250139 0.999950 0.250721 Cr\n0.749922 0.999947 0.250713 Cr\n0.500203 0.999621 0.999228 Cr\n0.101454 0.797034 0.632650 O\n0.601482 0.797036 0.132630 O\n0.396719 0.206558 0.867030 O\n0.896723 0.206554 0.367030 O\n0.878319 0.243357 0.858566 O\n0.378325 0.243351 0.358544 O\n0.652860 0.242394 0.631420 O\n0.152751 0.242457 0.131487 O\n0.104748 0.242428 0.631465 O\n0.604792 0.242459 0.131488 O\n0.395039 0.755999 0.868118 O\n0.895063 0.755993 0.368094 O\n0.848960 0.756005 0.868126 O\n0.348961 0.756008 0.368130 O\n0.621384 0.757226 0.642076 O\n0.121383 0.757233 0.142073 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 4.176384031747372,
"density_atomic": 0.09010648750357056,
"volume": 310.7434411855248,
"volume_molar": 6.683359796664327,
"formula_full": "Li4 Nb2 Cr6 O16",
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"formula_anonymous": "AB2C3D8",
"energy": -236.43898105,
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"updated_at": "2021-11-28T01:38:02.362000Z",
"spacegroup": 166
},
{
"id": "mp-1224117",
"created_at": "2022-09-04T14:47:16.109366Z",
"structure_string": "Hg4 H8 S4 O20\n1.0\n5.553139 0.000000 0.000000\n0.000000 8.053456 0.000000\n0.000000 0.000000 9.135035\nHg H S O\n4 8 4 20\ndirect\n0.751190 0.367447 0.707415 Hg\n0.751190 0.867447 0.792585 Hg\n0.251190 0.632553 0.292585 Hg\n0.251190 0.132553 0.207415 Hg\n0.751516 0.300230 0.006330 H\n0.751516 0.800230 0.493670 H\n0.251516 0.699770 0.993670 H\n0.251516 0.199770 0.506330 H\n0.887066 0.470678 0.986957 H\n0.387066 0.529322 0.013043 H\n0.387066 0.029322 0.486957 H\n0.887066 0.970678 0.513043 H\n0.749997 0.407499 0.358569 S\n0.749997 0.907499 0.141431 S\n0.249997 0.592501 0.641431 S\n0.249997 0.092501 0.858569 S\n0.529368 0.380921 0.266673 O\n0.970239 0.880640 0.233609 O\n0.029368 0.619079 0.733327 O\n0.470239 0.119360 0.766391 O\n0.470239 0.619360 0.733609 O\n0.029368 0.119079 0.766673 O\n0.970239 0.380640 0.266391 O\n0.529368 0.880921 0.233327 O\n0.750119 0.277574 0.479970 O\n0.750119 0.777574 0.020030 O\n0.250119 0.722426 0.520030 O\n0.250119 0.222426 0.979970 O\n0.744379 0.407521 0.954373 O\n0.744379 0.907521 0.545627 O\n0.244379 0.592479 0.045627 O\n0.244379 0.092479 0.454373 O\n0.750126 0.575475 0.420172 O\n0.750126 0.075475 0.079828 O\n0.250126 0.424525 0.579828 O\n0.250126 0.924525 0.920172 O\n",
"nsites": 36,
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"elements": [
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"H",
"S",
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],
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"density": 5.1159990208068,
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"volume": 408.5366753348588,
"volume_molar": 6.834070456913721,
"formula_full": "Hg4 H8 S4 O20",
"formula_reduced": "HgH2SO5",
"formula_anonymous": "ABC2D5",
"energy": -194.00598924,
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"updated_at": "2021-11-28T01:38:03.310000Z",
"spacegroup": 33
},
{
"id": "mp-756297",
"created_at": "2022-09-04T14:47:16.137778Z",
"structure_string": "Zn2 In4 O8\n1.0\n0.000000 4.527580 4.527580\n4.527580 0.000000 4.527580\n4.527580 4.527580 0.000000\nZn In O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.125000 0.125000 0.625000 In\n0.125000 0.625000 0.125000 In\n0.625000 0.125000 0.125000 In\n0.125000 0.125000 0.125000 In\n0.881105 0.881105 0.881105 O\n0.356685 0.881105 0.881105 O\n0.881105 0.356685 0.881105 O\n0.881105 0.881105 0.356685 O\n0.368895 0.368895 0.893315 O\n0.368895 0.893315 0.368895 O\n0.368895 0.368895 0.368895 O\n0.893315 0.368895 0.368895 O\n",
"nsites": 14,
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"In",
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"volume": 185.62154968060707,
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"formula_full": "Zn2 In4 O8",
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"energy": -79.83016024999999,
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{
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