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{
"id": "mp-698301",
"created_at": "2022-09-04T14:39:06.224979Z",
"structure_string": "Zn2 H12 C4 S4 O12\n1.0\n5.539459 4.211944 0.000000\n-5.539459 4.211944 0.000000\n0.000000 4.006740 8.197086\nZn H C S O\n2 12 4 4 12\ndirect\n0.146935 0.857358 0.938594 Zn\n0.857358 0.146935 0.438594 Zn\n0.908860 0.837957 0.667585 H\n0.837957 0.908860 0.167585 H\n0.071539 0.661341 0.258674 H\n0.661341 0.071539 0.758674 H\n0.604316 0.528050 0.790021 H\n0.528050 0.604316 0.290021 H\n0.623701 0.533228 0.589064 H\n0.533228 0.623701 0.089064 H\n0.469033 0.998303 0.176162 H\n0.998303 0.469033 0.676162 H\n0.230815 0.906580 0.356061 H\n0.906580 0.230815 0.856061 H\n0.642802 0.632263 0.663650 C\n0.632263 0.642802 0.163650 C\n0.293590 0.942218 0.224082 C\n0.942218 0.293590 0.724082 C\n0.434039 0.756319 0.669797 S\n0.756319 0.434039 0.169797 S\n0.221533 0.171773 0.126126 S\n0.171773 0.221533 0.626126 S\n0.433647 0.832354 0.816525 O\n0.832354 0.433647 0.316525 O\n0.549721 0.951908 0.510138 O\n0.951908 0.549721 0.010138 O\n0.847741 0.791384 0.589283 O\n0.791384 0.847741 0.089283 O\n0.247725 0.150722 0.959053 O\n0.150722 0.247725 0.459053 O\n0.977000 0.085230 0.226858 O\n0.085230 0.977000 0.726858 O\n0.211586 0.768830 0.177885 O\n0.768830 0.211586 0.677885 O\n",
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"formula_full": "Zn2 H12 C4 S4 O12",
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"updated_at": "2021-11-28T01:34:33.102000Z",
"spacegroup": 9
},
{
"id": "mp-13511",
"created_at": "2022-09-04T14:39:06.222642Z",
"structure_string": "Tm4 In1 Ni2 Ge4\n1.0\n2.095985 7.672723 0.000000\n-2.095985 7.672723 0.000000\n0.000000 2.230967 6.623989\nTm In Ni Ge\n4 1 2 4\ndirect\n0.343971 0.343971 0.937171 Tm\n0.656029 0.656029 0.062829 Tm\n0.408693 0.408693 0.390973 Tm\n0.591307 0.591307 0.609027 Tm\n0.000000 0.000000 0.000000 In\n0.218104 0.218104 0.362039 Ni\n0.781896 0.781896 0.637961 Ni\n0.066171 0.066171 0.337332 Ge\n0.933829 0.933829 0.662668 Ge\n0.201550 0.201550 0.735549 Ge\n0.798450 0.798450 0.264451 Ge\n",
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"elements": [
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],
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"density": 9.341152063734318,
"density_atomic": 0.0516303889818573,
"volume": 213.05282057559847,
"volume_molar": 11.663946134738893,
"formula_full": "Tm4 In1 Ni2 Ge4",
"formula_reduced": "Tm4In(NiGe2)2",
"formula_anonymous": "AB2C4D4",
"energy": -59.08505612,
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"updated_at": "2021-11-28T01:34:37.735000Z",
"spacegroup": 12
},
{
"id": "mp-1219769",
"created_at": "2022-09-04T14:39:06.221098Z",
"structure_string": "Rb2 W3 O12\n1.0\n6.154639 -3.701711 0.000000\n6.154639 3.701711 0.000000\n3.928243 0.000000 6.012582\nRb W O\n2 3 12\ndirect\n0.373555 0.373555 0.373555 Rb\n0.626445 0.626445 0.626445 Rb\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.938874 0.315735 0.315735 O\n0.317478 0.933687 0.933687 O\n0.315735 0.315735 0.938874 O\n0.933687 0.933687 0.317478 O\n0.933687 0.317478 0.933687 O\n0.315735 0.938874 0.315735 O\n0.061126 0.684265 0.684265 O\n0.682522 0.066313 0.066313 O\n0.684265 0.684265 0.061126 O\n0.066313 0.066313 0.682522 O\n0.066313 0.682522 0.066313 O\n0.684265 0.061126 0.684265 O\n",
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"elements": [
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],
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"volume": 273.96564238209277,
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"formula_full": "Rb2 W3 O12",
"formula_reduced": "Rb2(WO4)3",
"formula_anonymous": "A2B3C12",
"energy": -128.55181935,
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},
{
"id": "mp-1006588",
"created_at": "2022-09-04T14:39:06.216860Z",
"structure_string": "Zn12 In8 O24\n1.0\n6.843024 0.000000 0.000000\n0.000000 5.919960 0.000000\n0.000000 1.965708 14.328169\nZn In O\n12 8 24\ndirect\n0.999680 0.133901 0.593564 Zn\n0.500320 0.133901 0.593564 Zn\n0.504699 0.262317 0.214220 Zn\n0.250000 0.237616 0.784634 Zn\n0.750000 0.640532 0.594211 Zn\n0.250000 0.359468 0.405789 Zn\n0.750000 0.762384 0.215366 Zn\n0.495301 0.737683 0.785780 Zn\n0.499680 0.866099 0.406436 Zn\n0.995301 0.262317 0.214220 Zn\n0.004699 0.737683 0.785780 Zn\n0.000320 0.866099 0.406436 Zn\n0.000000 0.000000 0.000000 In\n0.250000 0.634967 0.591376 In\n0.250000 0.757411 0.224029 In\n0.250000 0.497511 0.997896 In\n0.500000 0.000000 0.000000 In\n0.750000 0.502489 0.002104 In\n0.750000 0.242589 0.775971 In\n0.750000 0.365033 0.408624 In\n0.250000 0.580874 0.748022 O\n0.250000 0.690715 0.418522 O\n0.250000 0.806137 0.075122 O\n0.000064 0.691715 0.926451 O\n0.491215 0.078501 0.746660 O\n0.992269 0.812247 0.578000 O\n0.492269 0.187753 0.422000 O\n0.991215 0.921499 0.253340 O\n0.500064 0.308285 0.073549 O\n0.250000 0.187598 0.925643 O\n0.750000 0.599191 0.747442 O\n0.250000 0.293681 0.578861 O\n0.750000 0.706319 0.421139 O\n0.250000 0.400809 0.252558 O\n0.750000 0.812402 0.074357 O\n0.499936 0.691715 0.926451 O\n0.008785 0.078501 0.746660 O\n0.507731 0.812247 0.578000 O\n0.007731 0.187753 0.422000 O\n0.508785 0.921499 0.253340 O\n0.999936 0.308285 0.073549 O\n0.750000 0.193863 0.924878 O\n0.750000 0.309285 0.581478 O\n0.750000 0.419126 0.251978 O\n",
"nsites": 44,
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"elements": [
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"O"
],
"chemical_system": "In-O-Zn",
"density": 5.971797444326734,
"density_atomic": 0.07580452760572884,
"volume": 580.4402637907178,
"volume_molar": 7.944302207543713,
"formula_full": "Zn12 In8 O24",
"formula_reduced": "Zn3In2O6",
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"energy": -237.15908719,
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"updated_at": "2021-11-28T01:34:37.686000Z",
"spacegroup": 11
},
{
"id": "mp-1246092",
"created_at": "2022-09-04T14:39:06.215114Z",
"structure_string": "Sb2 Se2 N2\n1.0\n3.781594 0.000000 0.000000\n0.000000 3.781594 0.000000\n0.000000 0.000000 9.585639\nSb Se N\n2 2 2\ndirect\n0.500000 0.000000 0.112790 Sb\n0.000000 0.500000 0.887210 Sb\n0.500000 0.000000 0.535556 Se\n0.000000 0.500000 0.464444 Se\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 6,
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],
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"density": 5.202286586865382,
"density_atomic": 0.04377038641788362,
"volume": 137.07898172789564,
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"formula_full": "Sb2 Se2 N2",
"formula_reduced": "SbSeN",
"formula_anonymous": "ABC",
"energy": -31.52662632,
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"updated_at": "2021-11-28T01:34:29.164000Z",
"spacegroup": 129
},
{
"id": "mp-27380",
"created_at": "2022-09-04T14:39:06.212919Z",
"structure_string": "Fe2 Mo6 S8\n1.0\n6.491000 0.000000 0.000000\n-0.671425 6.478985 0.000000\n-0.148605 -0.859534 6.469550\nFe Mo S\n2 6 8\ndirect\n0.997102 0.147676 0.905151 Fe\n0.002898 0.852324 0.094849 Fe\n0.779437 0.590465 0.450126 Mo\n0.220563 0.409535 0.549874 Mo\n0.457245 0.781590 0.598061 Mo\n0.542755 0.218410 0.401939 Mo\n0.583686 0.462992 0.777321 Mo\n0.416314 0.537008 0.222679 Mo\n0.735536 0.359958 0.120520 S\n0.264464 0.640042 0.879480 S\n0.796479 0.813329 0.785691 S\n0.203521 0.186671 0.214309 S\n0.641578 0.860022 0.268911 S\n0.358422 0.139978 0.731089 S\n0.144370 0.723468 0.385294 S\n0.855630 0.276532 0.614706 S\n",
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],
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"density": 5.760489911217189,
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"volume": 272.07751808721423,
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"formula_full": "Fe2 Mo6 S8",
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"updated_at": "2021-11-28T01:34:26.107000Z",
"spacegroup": 2
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{
"id": "mp-1235033",
"created_at": "2022-09-04T14:39:06.210311Z",
"structure_string": "Li1 Bi2 As2 Pb2 O10\n1.0\n5.545558 0.430082 -2.250392\n-0.537590 6.913932 -2.572385\n-0.154284 0.084148 7.327272\nLi Bi As Pb O\n1 2 2 2 10\ndirect\n0.167366 0.601103 0.352675 Li\n0.963396 0.235152 0.979203 Bi\n0.063640 0.746114 0.960172 Bi\n0.674779 0.630475 0.360298 As\n0.297777 0.356585 0.636319 As\n0.417811 0.928612 0.729954 Pb\n0.663235 0.114087 0.319115 Pb\n0.225975 0.346949 0.377263 O\n0.382759 0.727362 0.288834 O\n0.749526 0.669381 0.625886 O\n0.666206 0.391699 0.216734 O\n0.088740 0.238847 0.671476 O\n0.874256 0.749803 0.325121 O\n0.256956 0.000981 0.003552 O\n0.794441 0.006266 0.020681 O\n0.317154 0.602278 0.783212 O\n0.574551 0.228379 0.710617 O\n",
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{
"id": "mp-1227640",
"created_at": "2022-09-04T14:39:06.205817Z",
"structure_string": "Ce4 Al1 Co25\n1.0\n2.405001 -20.876412 0.000000\n2.405001 20.876412 0.000000\n0.000000 0.000000 4.029266\nCe Al Co\n4 1 25\ndirect\n0.401679 0.598321 0.000000 Ce\n0.800231 0.199769 0.000000 Ce\n0.199769 0.800231 0.000000 Ce\n0.598321 0.401679 0.000000 Ce\n0.000000 0.000000 0.000000 Al\n0.939365 0.060635 0.000000 Co\n0.333570 0.666431 0.000000 Co\n0.733387 0.266613 0.000000 Co\n0.132791 0.867209 0.000000 Co\n0.529979 0.470021 0.000000 Co\n0.470021 0.529979 0.000000 Co\n0.867209 0.132791 0.000000 Co\n0.266613 0.733387 0.000000 Co\n0.666430 0.333569 0.000000 Co\n0.060635 0.939365 0.000000 Co\n0.901139 0.098861 0.500000 Co\n0.300124 0.699876 0.500000 Co\n0.699876 0.300124 0.500000 Co\n0.098861 0.901139 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.710793 0.805418 0.500000 Co\n0.100283 0.399273 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.899717 0.600727 0.500000 Co\n0.289207 0.194582 0.500000 Co\n0.194582 0.289207 0.500000 Co\n0.600727 0.899717 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.399273 0.100283 0.500000 Co\n0.805418 0.710793 0.500000 Co\n",
"nsites": 30,
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"energy": -204.81815288,
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{
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{
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}