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{
"id": "mp-849053",
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{
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"structure_string": "Ba2 Cd8 Pt4\n1.0\n8.541536 0.000000 0.000000\n0.000000 8.541536 0.000000\n0.000000 0.000000 4.513196\nBa Cd Pt\n2 8 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.343446 0.089430 0.500000 Cd\n0.656554 0.910570 0.500000 Cd\n0.843446 0.410570 0.000000 Cd\n0.156554 0.589430 0.000000 Cd\n0.089430 0.343446 0.500000 Cd\n0.910570 0.656554 0.500000 Cd\n0.410570 0.843446 0.000000 Cd\n0.589430 0.156554 0.000000 Cd\n0.778692 0.221308 0.500000 Pt\n0.221308 0.778692 0.500000 Pt\n0.278692 0.278692 0.000000 Pt\n0.721308 0.721308 0.000000 Pt\n",
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"formula_full": "Ba2 Cd8 Pt4",
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},
{
"id": "mp-1207461",
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"structure_string": "Zr12 P2 I28\n1.0\n7.410828 -8.106467 0.000000\n7.410829 8.106467 0.000000\n0.000000 0.000000 13.261243\nZr P I\n12 2 28\ndirect\n0.955129 0.175899 0.113343 Zr\n0.044871 0.824101 0.886657 Zr\n0.544871 0.324101 0.613343 Zr\n0.675899 0.455129 0.386657 Zr\n0.455129 0.675899 0.386657 Zr\n0.324101 0.544871 0.613343 Zr\n0.824101 0.044871 0.886657 Zr\n0.175899 0.955129 0.113343 Zr\n0.361552 0.361552 0.397994 Zr\n0.638448 0.638448 0.602006 Zr\n0.138448 0.138448 0.897994 Zr\n0.861552 0.861552 0.102006 Zr\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 P\n0.284699 0.536138 0.254034 I\n0.715301 0.463862 0.745966 I\n0.215301 0.963862 0.754034 I\n0.036138 0.784699 0.245966 I\n0.784699 0.036138 0.245966 I\n0.963862 0.215301 0.754034 I\n0.463862 0.715301 0.745966 I\n0.536138 0.284699 0.254034 I\n0.115117 0.362194 0.009124 I\n0.884883 0.637806 0.990876 I\n0.384883 0.137806 0.509124 I\n0.862194 0.615117 0.490876 I\n0.615117 0.862194 0.490876 I\n0.137806 0.384883 0.509124 I\n0.637806 0.884883 0.990876 I\n0.362194 0.115117 0.009124 I\n0.900027 0.400027 0.250000 I\n0.099973 0.599973 0.750000 I\n0.599973 0.099973 0.750000 I\n0.400027 0.900027 0.250000 I\n0.749788 0.250212 0.000000 I\n0.250212 0.749788 0.000000 I\n0.750212 0.249788 0.500000 I\n0.249788 0.750212 0.500000 I\n0.151092 0.151092 0.263339 I\n0.848908 0.848908 0.736661 I\n0.348908 0.348908 0.763339 I\n0.651092 0.651092 0.236661 I\n",
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"elements": [
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"density_atomic": 0.026359470341095148,
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"formula_full": "Zr12 P2 I28",
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"updated_at": "2021-11-28T01:36:12.729000Z",
"spacegroup": 64
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{
"id": "mp-1226607",
"created_at": "2022-09-04T14:43:53.770865Z",
"structure_string": "Ce2 Nd2 Si4\n1.0\n3.922494 0.000000 0.000000\n0.000000 5.862197 0.000000\n0.000000 0.000000 8.203403\nCe Nd Si\n2 2 4\ndirect\n0.000000 0.136179 0.680284 Ce\n0.000000 0.863821 0.180284 Ce\n0.500000 0.363046 0.320005 Nd\n0.500000 0.636954 0.820005 Nd\n0.000000 0.627714 0.534889 Si\n0.000000 0.372286 0.034889 Si\n0.500000 0.874271 0.464822 Si\n0.500000 0.125729 0.964822 Si\n",
"nsites": 8,
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"elements": [
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"density": 5.995376373778111,
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"volume": 188.63259704040695,
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"formula_full": "Ce2 Nd2 Si4",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:29.560000Z",
"spacegroup": 26
},
{
"id": "mp-1028651",
"created_at": "2022-09-04T14:43:53.772713Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.700594 -2.945515 0.000000\n1.700594 2.945515 0.000000\n0.000000 0.000000 38.746812\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333333 0.666667 0.706110 Te\n0.666667 0.333333 0.045325 Te\n0.666667 0.333333 0.142538 Te\n0.333333 0.666667 0.608981 Te\n0.666667 0.333333 0.281795 Mo\n0.333333 0.666667 0.093905 W\n0.333333 0.666667 0.469649 W\n0.666667 0.333333 0.657565 W\n0.666667 0.333333 0.426966 Se\n0.666667 0.333333 0.512325 Se\n0.333333 0.666667 0.320543 S\n0.333333 0.666667 0.243047 S\n",
"nsites": 12,
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"elements": [
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"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.9029894493291915,
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"volume": 388.1752598511584,
"volume_molar": 19.48038378644377,
"formula_full": "Te4 Mo1 W3 Se2 S2",
"formula_reduced": "Te4MoW3(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -85.25321032000001,
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"spacegroup": 156
},
{
"id": "mp-19805",
"created_at": "2022-09-04T14:43:53.784256Z",
"structure_string": "U1 Ge2 Pt2\n1.0\n-2.189026 2.189026 4.946549\n2.189026 -2.189026 4.946549\n2.189026 2.189026 -4.946549\nU Ge Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.622541 0.622541 0.000000 Ge\n0.377459 0.377459 0.000000 Ge\n0.750000 0.250000 0.500000 Pt\n0.250000 0.750000 0.500000 Pt\n",
"nsites": 5,
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"elements": [
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],
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"density": 13.546662294918676,
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"formula_full": "U1 Ge2 Pt2",
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"spacegroup": 139
},
{
"id": "mp-28465",
"created_at": "2022-09-04T14:43:53.758099Z",
"structure_string": "Ba4 Mo12 O40\n1.0\n7.697989 0.000000 0.000000\n0.000000 7.321934 0.000000\n0.000000 4.432455 14.756349\nBa Mo O\n4 12 40\ndirect\n0.368801 0.169226 0.181846 Ba\n0.868801 0.830774 0.318154 Ba\n0.131199 0.169226 0.681846 Ba\n0.631199 0.830774 0.818154 Ba\n0.872059 0.351729 0.084827 Mo\n0.372059 0.648271 0.415173 Mo\n0.627941 0.351729 0.584827 Mo\n0.127941 0.648271 0.915173 Mo\n0.356695 0.665817 0.634633 Mo\n0.856695 0.334183 0.865367 Mo\n0.366117 0.291020 0.896416 Mo\n0.866117 0.708980 0.603584 Mo\n0.643305 0.334183 0.365367 Mo\n0.143305 0.665817 0.134633 Mo\n0.633883 0.708980 0.103584 Mo\n0.133883 0.291020 0.396416 Mo\n0.385981 0.814858 0.308847 O\n0.885981 0.185142 0.191153 O\n0.614019 0.185142 0.691153 O\n0.114019 0.814858 0.808847 O\n0.860401 0.204794 0.007640 O\n0.360401 0.795206 0.492360 O\n0.885189 0.570207 0.929074 O\n0.385189 0.429793 0.570926 O\n0.890463 0.121744 0.835971 O\n0.390463 0.878256 0.664029 O\n0.861616 0.430212 0.588617 O\n0.361616 0.569788 0.911383 O\n0.870399 0.842783 0.490337 O\n0.370399 0.157217 0.009663 O\n0.847229 0.883566 0.662001 O\n0.347229 0.116434 0.837999 O\n0.385233 0.656972 0.121250 O\n0.885233 0.343028 0.378750 O\n0.380372 0.373569 0.385392 O\n0.880372 0.626431 0.114608 O\n0.135697 0.492832 0.242470 O\n0.635697 0.507168 0.257530 O\n0.652771 0.883566 0.162001 O\n0.152771 0.116434 0.337999 O\n0.629601 0.842783 0.990337 O\n0.129601 0.157217 0.509663 O\n0.638384 0.430212 0.088617 O\n0.138384 0.569788 0.411383 O\n0.109537 0.878256 0.164029 O\n0.609537 0.121744 0.335971 O\n0.114811 0.429793 0.070926 O\n0.614811 0.570207 0.429074 O\n0.139599 0.795206 0.992360 O\n0.639599 0.204794 0.507640 O\n0.614767 0.343028 0.878750 O\n0.114767 0.656972 0.621250 O\n0.119628 0.373569 0.885392 O\n0.619628 0.626431 0.614608 O\n0.864303 0.507168 0.757530 O\n0.364303 0.492832 0.742470 O\n",
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"volume": 831.7293251119721,
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"formula_full": "Ba4 Mo12 O40",
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"energy": -460.34669378,
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"spacegroup": 14
},
{
"id": "mp-1235824",
"created_at": "2022-09-04T14:43:53.759258Z",
"structure_string": "Li1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.965202 -0.170283 -0.005713\n-0.174789 6.071790 0.011614\n0.001382 0.013248 7.872648\nLi La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.205119 0.653149 0.282246 Li\n0.500905 0.433208 0.748031 La\n0.009665 0.084997 0.256358 La\n0.949412 0.536417 0.525665 Co\n0.500289 0.942620 0.997368 Co\n0.001908 0.516983 0.986970 Sb\n0.493282 0.988106 0.500836 Sb\n0.553129 0.430594 0.240235 Pb\n0.995038 0.980932 0.747996 Pb\n0.587999 0.024929 0.244526 O\n0.111381 0.543151 0.750770 O\n0.426105 0.022631 0.753274 O\n0.948924 0.474174 0.246545 O\n0.186053 0.842234 0.455927 O\n0.728899 0.699810 0.941402 O\n0.777058 0.188767 0.533103 O\n0.250022 0.305915 0.028363 O\n0.320737 0.266575 0.466274 O\n0.782013 0.254092 0.956363 O\n0.638287 0.704269 0.531656 O\n0.188535 0.793947 0.064424 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 7.300174410446861,
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"volume": 284.90783323221024,
"volume_molar": 8.170262263576076,
"formula_full": "Li1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "LiLa2Co2Sb2(PbO6)2",
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"energy": -144.26901915000002,
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},
{
"id": "mp-1178977",
"created_at": "2022-09-04T14:43:53.815256Z",
"structure_string": "Te8 O24\n1.0\n5.144523 0.000000 0.000000\n0.000000 8.093366 0.000000\n0.000000 0.000000 9.724332\nTe O\n8 24\ndirect\n0.187977 0.379525 0.089619 Te\n0.687977 0.620475 0.910381 Te\n0.687977 0.879525 0.410381 Te\n0.187977 0.120475 0.589619 Te\n0.982710 0.471956 0.374748 Te\n0.482710 0.528044 0.625252 Te\n0.482710 0.971956 0.125252 Te\n0.982710 0.028044 0.874748 Te\n0.088740 0.248665 0.432002 O\n0.588740 0.751335 0.567998 O\n0.588740 0.748665 0.067998 O\n0.088740 0.251335 0.932002 O\n0.662630 0.419548 0.474915 O\n0.162630 0.580452 0.525085 O\n0.162630 0.919548 0.025085 O\n0.662630 0.080452 0.974915 O\n0.866790 0.358435 0.207423 O\n0.366790 0.641565 0.792577 O\n0.366790 0.858435 0.292577 O\n0.866790 0.141565 0.707423 O\n0.346031 0.313955 0.680582 O\n0.846031 0.686045 0.319418 O\n0.846031 0.813955 0.819418 O\n0.346031 0.186045 0.180582 O\n0.518948 0.430580 0.000895 O\n0.018948 0.569420 0.999105 O\n0.018948 0.930580 0.499105 O\n0.518948 0.069420 0.500895 O\n0.289414 0.505662 0.253950 O\n0.789414 0.494338 0.746050 O\n0.789414 0.005662 0.246050 O\n0.289414 0.994338 0.753950 O\n",
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"formula_full": "Te8 O24",
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{
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"elements": [
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],
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"density": 3.4427330949800528,
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"formula_full": "Mg8 Fe8 Si16 O48",
"formula_reduced": "MgFe(SiO3)2",
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"updated_at": "2021-11-28T01:36:19.440000Z",
"spacegroup": 61
},
{
"id": "mp-757840",
"created_at": "2022-09-04T14:43:53.832700Z",
"structure_string": "Ba12 Pt9 O27\n1.0\n-8.761696 0.000000 0.000000\n0.033056 10.195563 0.000000\n-0.009877 -5.032552 -8.918516\nBa Pt O\n12 9 27\ndirect\n0.252224 0.322111 0.996067 Ba\n0.001019 0.640491 0.007102 Ba\n0.505483 0.659514 0.007825 Ba\n0.249730 0.678369 0.697464 Ba\n0.251519 0.024383 0.339114 Ba\n0.750468 0.702106 0.674425 Ba\n0.999799 0.354119 0.356849 Ba\n0.503130 0.334695 0.340745 Ba\n0.496928 0.006785 0.670510 Ba\n0.002107 0.006648 0.659460 Ba\n0.748272 0.327421 0.020931 Ba\n0.747922 0.996865 0.333052 Ba\n0.754253 0.411446 0.741258 Pt\n0.336886 0.999214 0.996900 Pt\n0.659025 0.999853 0.997946 Pt\n0.093122 0.334618 0.663361 Pt\n0.415939 0.337071 0.664797 Pt\n0.247547 0.734669 0.406956 Pt\n0.908270 0.656344 0.329563 Pt\n0.585431 0.659702 0.330898 Pt\n0.996917 0.999907 0.076132 Pt\n0.497605 0.149021 0.003964 O\n0.771766 0.009265 0.827504 O\n0.571710 0.332709 0.809695 O\n0.936070 0.327111 0.807328 O\n0.255879 0.490002 0.829605 O\n0.254586 0.188146 0.662754 O\n0.815283 0.850561 0.999939 O\n0.939554 0.492422 0.673887 O\n0.498575 0.851595 0.852256 O\n0.571453 0.491694 0.673267 O\n0.977930 0.166068 0.490117 O\n0.226524 0.000690 0.823474 O\n0.528573 0.171573 0.490678 O\n0.254786 0.350176 0.521902 O\n0.432671 0.665230 0.484707 O\n0.060555 0.667240 0.487533 O\n0.744199 0.514624 0.343671 O\n0.749798 0.820609 0.481568 O\n0.811078 0.146195 0.155584 O\n0.182960 0.148543 0.148337 O\n0.021547 0.477858 0.161801 O\n0.470002 0.489787 0.162376 O\n0.066529 0.801644 0.325373 O\n0.428915 0.805948 0.329181 O\n0.747395 0.659636 0.182545 O\n0.499484 0.994364 0.150791 O\n0.178579 0.852060 0.001511 O\n",
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{
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"structure_string": "Li1 Fe7 O6 F10\n1.0\n11.360896 0.000000 0.000000\n0.000000 4.596928 0.000000\n0.000000 0.065644 5.119771\nLi Fe O F\n1 7 6 10\ndirect\n0.328197 0.500000 0.000000 Li\n0.161214 0.500000 0.500000 Fe\n0.434706 0.000000 0.500000 Fe\n0.674252 0.500000 0.500000 Fe\n0.920025 0.000000 0.500000 Fe\n0.085734 0.000000 0.000000 Fe\n0.568408 0.000000 0.000000 Fe\n0.826373 0.500000 0.000000 Fe\n0.058689 0.221155 0.677884 O\n0.558528 0.232383 0.681888 O\n0.809392 0.280699 0.685257 O\n0.058689 0.778845 0.322116 O\n0.558528 0.767617 0.318112 O\n0.809392 0.719301 0.314743 O\n0.305943 0.259083 0.649597 F\n0.305943 0.740917 0.350403 F\n0.192078 0.274546 0.168905 F\n0.438964 0.235429 0.173194 F\n0.691362 0.264705 0.171326 F\n0.944480 0.236395 0.165676 F\n0.192078 0.725454 0.831095 F\n0.438964 0.764571 0.826806 F\n0.691362 0.735295 0.828674 F\n0.944480 0.763605 0.834324 F\n",
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}