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{
"id": "mp-1197522",
"created_at": "2022-09-04T14:43:17.091465Z",
"structure_string": "Tm12 Ni12 Sn24\n1.0\n4.406559 0.000000 0.000000\n0.000000 14.535751 0.000000\n0.000000 0.000000 16.057874\nTm Ni Sn\n12 12 24\ndirect\n0.250000 0.973597 0.348210 Tm\n0.250000 0.526403 0.848210 Tm\n0.750000 0.026403 0.651790 Tm\n0.750000 0.473597 0.151790 Tm\n0.250000 0.274869 0.873964 Tm\n0.250000 0.225131 0.373964 Tm\n0.750000 0.725131 0.126036 Tm\n0.750000 0.774869 0.626036 Tm\n0.250000 0.398316 0.646318 Tm\n0.250000 0.101684 0.146318 Tm\n0.750000 0.601684 0.353682 Tm\n0.750000 0.898316 0.853682 Tm\n0.250000 0.607613 0.053384 Ni\n0.250000 0.892387 0.553384 Ni\n0.750000 0.392387 0.946616 Ni\n0.750000 0.107613 0.446616 Ni\n0.250000 0.744613 0.307585 Ni\n0.250000 0.755387 0.807585 Ni\n0.750000 0.255387 0.692415 Ni\n0.750000 0.244613 0.192415 Ni\n0.250000 0.045687 0.799759 Ni\n0.250000 0.454313 0.299759 Ni\n0.750000 0.954313 0.200241 Ni\n0.750000 0.545687 0.700241 Ni\n0.250000 0.177430 0.683327 Sn\n0.250000 0.322570 0.183327 Sn\n0.750000 0.822570 0.316673 Sn\n0.750000 0.677430 0.816673 Sn\n0.250000 0.052989 0.957457 Sn\n0.250000 0.447011 0.457457 Sn\n0.750000 0.947011 0.042543 Sn\n0.750000 0.552989 0.542543 Sn\n0.250000 0.077425 0.520242 Sn\n0.250000 0.422575 0.020242 Sn\n0.750000 0.922575 0.479758 Sn\n0.750000 0.577425 0.979758 Sn\n0.250000 0.604728 0.214970 Sn\n0.250000 0.895272 0.714970 Sn\n0.750000 0.395272 0.785030 Sn\n0.750000 0.104728 0.285030 Sn\n0.250000 0.734484 0.469291 Sn\n0.250000 0.765516 0.969291 Sn\n0.750000 0.265516 0.530709 Sn\n0.750000 0.234484 0.030709 Sn\n0.250000 0.867826 0.175285 Sn\n0.250000 0.632174 0.675285 Sn\n0.750000 0.132174 0.824715 Sn\n0.750000 0.367826 0.324715 Sn\n",
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],
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"volume_molar": 12.90430962710597,
"formula_full": "Tm12 Ni12 Sn24",
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"spacegroup": 62
},
{
"id": "mp-1190698",
"created_at": "2022-09-04T14:43:15.954382Z",
"structure_string": "K4 Ba4 Sb4 Se12\n1.0\n9.389800 0.000000 0.000000\n0.000000 9.570646 0.000000\n0.000000 3.003921 9.096612\nK Ba Sb Se\n4 4 4 12\ndirect\n0.089370 0.585350 0.290137 K\n0.589370 0.414650 0.209863 K\n0.910630 0.414650 0.709863 K\n0.410630 0.585350 0.790137 K\n0.713296 0.917058 0.036473 Ba\n0.213296 0.082942 0.463527 Ba\n0.286704 0.082942 0.963527 Ba\n0.786704 0.917058 0.536473 Ba\n0.451546 0.752225 0.373631 Sb\n0.951546 0.247775 0.126369 Sb\n0.548454 0.247775 0.626369 Sb\n0.048454 0.752225 0.873631 Sb\n0.204866 0.359752 0.091482 Se\n0.704866 0.640248 0.408518 Se\n0.795134 0.640248 0.908518 Se\n0.295134 0.359752 0.591482 Se\n0.016367 0.964061 0.222827 Se\n0.516367 0.035939 0.277173 Se\n0.983633 0.035939 0.777173 Se\n0.483633 0.964061 0.722827 Se\n0.396172 0.729481 0.117214 Se\n0.896172 0.270519 0.382786 Se\n0.603828 0.270519 0.882786 Se\n0.103828 0.729481 0.617214 Se\n",
"nsites": 24,
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"elements": [
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"Sb",
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],
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"density": 4.3474901830056005,
"density_atomic": 0.029358507655598918,
"volume": 817.480243939545,
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"formula_full": "K4 Ba4 Sb4 Se12",
"formula_reduced": "KBaSbSe3",
"formula_anonymous": "ABCD3",
"energy": -103.67761866,
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"spacegroup": 14
},
{
"id": "mp-1104440",
"created_at": "2022-09-04T14:43:15.051968Z",
"structure_string": "Rb4 Mo2 S4 O4\n1.0\n3.727507 5.893531 0.000000\n-3.727507 5.893531 0.000000\n0.000000 5.257268 8.729037\nRb Mo S O\n4 2 4 4\ndirect\n0.764868 0.656179 0.665030 Rb\n0.343821 0.235132 0.834970 Rb\n0.235132 0.343821 0.334970 Rb\n0.656179 0.764868 0.165030 Rb\n0.078252 0.921748 0.750000 Mo\n0.921748 0.078252 0.250000 Mo\n0.240092 0.730112 0.935788 S\n0.269888 0.759908 0.564212 S\n0.759908 0.269888 0.064212 S\n0.730112 0.240092 0.435788 S\n0.089103 0.201910 0.673792 O\n0.798090 0.910897 0.826208 O\n0.910897 0.798090 0.326208 O\n0.201910 0.089103 0.173792 O\n",
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"elements": [
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"S",
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],
"chemical_system": "Mo-O-Rb-S",
"density": 3.1434069737363894,
"density_atomic": 0.03650376548560729,
"volume": 383.52207816807066,
"volume_molar": 16.497313852113173,
"formula_full": "Rb4 Mo2 S4 O4",
"formula_reduced": "Rb2Mo(SO)2",
"formula_anonymous": "AB2C2D2",
"energy": -84.25381135,
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"updated_at": "2021-11-28T01:36:11.737000Z",
"spacegroup": 15
},
{
"id": "mp-1101942",
"created_at": "2022-09-04T14:43:15.992592Z",
"structure_string": "La4 Sb8\n1.0\n3.159730 -3.180642 0.000000\n3.159730 3.180642 0.000000\n0.000000 0.000000 18.671478\nLa Sb\n4 8\ndirect\n0.363969 0.363969 0.890223 La\n0.636031 0.636031 0.109777 La\n0.136031 0.136031 0.390223 La\n0.863969 0.863969 0.609777 La\n0.370409 0.370409 0.563189 Sb\n0.629591 0.629591 0.436811 Sb\n0.129591 0.129591 0.063189 Sb\n0.870409 0.870409 0.936811 Sb\n0.372741 0.872741 0.750000 Sb\n0.127259 0.627259 0.250000 Sb\n0.627259 0.127259 0.250000 Sb\n0.872741 0.372741 0.750000 Sb\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "La-Sb",
"density": 6.768344286479337,
"density_atomic": 0.03197479656839234,
"volume": 375.2955855194468,
"volume_molar": 18.834023688372717,
"formula_full": "La4 Sb8",
"formula_reduced": "LaSb2",
"formula_anonymous": "AB2",
"energy": -64.82519386,
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"updated_at": "2021-11-28T01:36:02.204000Z",
"spacegroup": 64
},
{
"id": "mp-31502",
"created_at": "2022-09-04T14:43:17.129231Z",
"structure_string": "Sc2 Cd14\n1.0\n3.724150 -5.097471 0.000000\n3.724150 5.097471 0.000000\n0.000000 0.000000 9.434158\nSc Cd\n2 14\ndirect\n0.521524 0.478476 0.250000 Sc\n0.478476 0.521524 0.750000 Sc\n0.596735 0.997581 0.250000 Cd\n0.403265 0.002419 0.750000 Cd\n0.997581 0.596735 0.750000 Cd\n0.002419 0.403265 0.250000 Cd\n0.290898 0.709102 0.482530 Cd\n0.709102 0.290898 0.982530 Cd\n0.709102 0.290898 0.517470 Cd\n0.290898 0.709102 0.017470 Cd\n0.211848 0.211848 0.500000 Cd\n0.788152 0.788152 0.000000 Cd\n0.788152 0.788152 0.500000 Cd\n0.211848 0.211848 0.000000 Cd\n0.084773 0.915227 0.250000 Cd\n0.915227 0.084773 0.750000 Cd\n",
"nsites": 16,
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"elements": [
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"Cd"
],
"chemical_system": "Cd-Sc",
"density": 7.712587831614331,
"density_atomic": 0.04466886452013385,
"volume": 358.19133017782957,
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"formula_full": "Sc2 Cd14",
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"updated_at": "2021-11-28T01:36:11.861000Z",
"spacegroup": 63
},
{
"id": "mp-1195896",
"created_at": "2022-09-04T14:43:17.132940Z",
"structure_string": "Rb8 H8 S8 O32\n1.0\n4.685441 0.000000 0.000000\n0.000000 14.684064 0.000000\n0.000000 7.731939 13.026468\nRb H S O\n8 8 8 32\ndirect\n0.359327 0.877295 0.915737 Rb\n0.140673 0.877295 0.415737 Rb\n0.640673 0.122705 0.084263 Rb\n0.859327 0.122705 0.584263 Rb\n0.702196 0.624616 0.336038 Rb\n0.797804 0.624616 0.836038 Rb\n0.297804 0.375384 0.663962 Rb\n0.202196 0.375384 0.163962 Rb\n0.192736 0.623582 0.137690 H\n0.307264 0.623582 0.637690 H\n0.807264 0.376418 0.862310 H\n0.692736 0.376418 0.362310 H\n0.808680 0.870062 0.111638 H\n0.691320 0.870062 0.611638 H\n0.191320 0.129938 0.888362 H\n0.308680 0.129938 0.388362 H\n0.759999 0.627974 0.078294 S\n0.740001 0.627974 0.578294 S\n0.240001 0.372026 0.921706 S\n0.259999 0.372026 0.421706 S\n0.216962 0.876242 0.173079 S\n0.283038 0.876242 0.673079 S\n0.783038 0.123758 0.826921 S\n0.716962 0.123758 0.326921 S\n0.996674 0.592251 0.166087 O\n0.503326 0.592251 0.666087 O\n0.003326 0.407749 0.833913 O\n0.496674 0.407749 0.333913 O\n0.517794 0.662497 0.117069 O\n0.982206 0.662497 0.617069 O\n0.482206 0.337503 0.882931 O\n0.017794 0.337503 0.382931 O\n0.881622 0.714686 0.983222 O\n0.618378 0.714686 0.483222 O\n0.118378 0.285314 0.016778 O\n0.381622 0.285314 0.516778 O\n0.694012 0.533443 0.072606 O\n0.805988 0.533443 0.572606 O\n0.305988 0.466557 0.927394 O\n0.194012 0.466557 0.427394 O\n0.113304 0.968601 0.176674 O\n0.386696 0.968601 0.676674 O\n0.886696 0.031399 0.823326 O\n0.613304 0.031399 0.323326 O\n0.495387 0.894865 0.122168 O\n0.004613 0.894865 0.622168 O\n0.504613 0.105135 0.877832 O\n0.995387 0.105135 0.377832 O\n0.204590 0.778059 0.273484 O\n0.295410 0.778059 0.773484 O\n0.795410 0.221941 0.726516 O\n0.704590 0.221941 0.226516 O\n0.014977 0.861542 0.096692 O\n0.485023 0.861542 0.596692 O\n0.985023 0.138458 0.903308 O\n0.514977 0.138458 0.403308 O\n",
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"elements": [
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"formula_full": "Rb8 H8 S8 O32",
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},
{
"id": "mp-669419",
"created_at": "2022-09-04T14:43:15.280389Z",
"structure_string": "Cs6 Cu4 Bi10 S20\n1.0\n4.114500 0.000000 0.000000\n0.000000 15.210545 0.000000\n0.000000 0.000000 18.199465\nCs Cu Bi S\n6 4 10 20\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.522440 0.752320 Cs\n0.500000 0.977560 0.252320 Cs\n0.000000 0.477560 0.247680 Cs\n0.500000 0.022440 0.747680 Cs\n0.500000 0.500000 0.000000 Cs\n0.000000 0.779508 0.759657 Cu\n0.500000 0.279508 0.740343 Cu\n0.000000 0.220492 0.240343 Cu\n0.500000 0.720492 0.259657 Cu\n0.000000 0.711316 0.409748 Bi\n0.500000 0.244245 0.394342 Bi\n0.000000 0.288684 0.590252 Bi\n0.500000 0.755755 0.605658 Bi\n0.000000 0.255755 0.894342 Bi\n0.500000 0.211316 0.090252 Bi\n0.500000 0.788684 0.909748 Bi\n0.000000 0.744245 0.105658 Bi\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.500000 0.361395 0.849210 S\n0.500000 0.596862 0.365701 S\n0.000000 0.385562 0.441571 S\n0.000000 0.861395 0.650790 S\n0.500000 0.821998 0.470912 S\n0.500000 0.403138 0.634299 S\n0.000000 0.903138 0.865701 S\n0.000000 0.792806 0.279180 S\n0.000000 0.096862 0.134299 S\n0.500000 0.707194 0.779180 S\n0.500000 0.114438 0.941571 S\n0.500000 0.292806 0.220820 S\n0.000000 0.207194 0.720820 S\n0.000000 0.321998 0.029088 S\n0.000000 0.678002 0.970912 S\n0.500000 0.885562 0.058429 S\n0.500000 0.638605 0.150790 S\n0.000000 0.138605 0.349210 S\n0.500000 0.178002 0.529088 S\n0.000000 0.614438 0.558429 S\n",
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"formula_full": "Cs6 Cu4 Bi10 S20",
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{
"id": "mp-1202542",
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"structure_string": "Lu12 Ga20\n1.0\n6.027997 0.000000 0.000000\n0.000000 9.581765 0.000000\n0.000000 0.000000 11.185699\nLu Ga\n12 20\ndirect\n0.847947 0.750000 0.072084 Lu\n0.652053 0.750000 0.572084 Lu\n0.152053 0.250000 0.927916 Lu\n0.347947 0.250000 0.427916 Lu\n0.889131 0.510785 0.352978 Lu\n0.610869 0.989215 0.852978 Lu\n0.110869 0.010785 0.647022 Lu\n0.389131 0.489215 0.147022 Lu\n0.110869 0.489215 0.647022 Lu\n0.389131 0.010785 0.147022 Lu\n0.889131 0.989215 0.352978 Lu\n0.610869 0.510785 0.852978 Lu\n0.872511 0.051337 0.091328 Ga\n0.627489 0.448663 0.591328 Ga\n0.127489 0.551337 0.908672 Ga\n0.372511 0.948663 0.408672 Ga\n0.127489 0.948663 0.908672 Ga\n0.372511 0.551337 0.408672 Ga\n0.872511 0.448663 0.091328 Ga\n0.627489 0.051337 0.591328 Ga\n0.176647 0.750000 0.250284 Ga\n0.323353 0.750000 0.750284 Ga\n0.823353 0.250000 0.749716 Ga\n0.676647 0.250000 0.249716 Ga\n0.372529 0.750000 0.007333 Ga\n0.127471 0.750000 0.507333 Ga\n0.627471 0.250000 0.992667 Ga\n0.872529 0.250000 0.492667 Ga\n0.606746 0.750000 0.299359 Ga\n0.893254 0.750000 0.799359 Ga\n0.393254 0.250000 0.700641 Ga\n0.106746 0.250000 0.200641 Ga\n",
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{
"id": "mp-574025",
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"structure_string": "Hf1 In1 Au2\n1.0\n0.000000 3.399853 3.399853\n3.399853 0.000000 3.399853\n3.399853 3.399853 0.000000\nHf In Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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{
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}