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{
"id": "mp-756606",
"created_at": "2022-09-04T14:48:30.845493Z",
"structure_string": "Li4 Fe5 Cu3 O16\n1.0\n5.912868 0.037697 0.039392\n-2.924408 5.066709 0.000296\n0.062943 0.037814 9.501970\nLi Fe Cu O\n4 5 3 16\ndirect\n0.320122 0.660322 0.895363 Li\n0.000428 0.000302 0.996923 Li\n0.012799 0.006210 0.492986 Li\n0.673641 0.336815 0.393406 Li\n0.342069 0.670968 0.491140 Fe\n0.657024 0.828624 0.214413 Fe\n0.655602 0.327938 0.990543 Fe\n0.831094 0.661586 0.715554 Fe\n0.831116 0.169466 0.715521 Fe\n0.169200 0.829290 0.212872 Cu\n0.169375 0.340163 0.212818 Cu\n0.342272 0.171203 0.711450 Cu\n0.166987 0.833885 0.596376 O\n0.044698 0.522197 0.341034 O\n0.322569 0.661396 0.107278 O\n0.008562 0.004099 0.302644 O\n0.015475 0.007627 0.807958 O\n0.167428 0.332590 0.596430 O\n0.493132 0.965868 0.342601 O\n0.493608 0.527659 0.342646 O\n0.319050 0.159577 0.099142 O\n0.679160 0.839494 0.600238 O\n0.514897 0.482129 0.842858 O\n0.514417 0.033148 0.842720 O\n0.663030 0.331516 0.603824 O\n0.816073 0.665176 0.098707 O\n0.960527 0.480247 0.841787 O\n0.815643 0.150805 0.098607 O\n",
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{
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"created_at": "2022-09-04T14:48:15.805912Z",
"structure_string": "K8 Sb4 O6\n1.0\n3.184852 -5.516325 0.000000\n3.184852 5.516325 0.000000\n0.000000 0.000000 14.584734\nK Sb O\n8 4 6\ndirect\n0.000000 0.000000 0.266876 K\n0.333333 0.666667 0.393545 K\n0.333333 0.666667 0.055141 K\n0.666667 0.333333 0.555141 K\n0.000000 0.000000 0.502822 K\n0.000000 0.000000 0.002822 K\n0.666667 0.333333 0.893545 K\n0.000000 0.000000 0.766876 K\n0.333333 0.666667 0.640080 Sb\n0.666667 0.333333 0.140080 Sb\n0.666667 0.333333 0.329679 Sb\n0.333333 0.666667 0.829679 Sb\n0.821998 0.643996 0.390085 O\n0.178002 0.821998 0.890085 O\n0.643996 0.821998 0.890085 O\n0.356004 0.178002 0.390085 O\n0.821998 0.178002 0.390085 O\n0.178002 0.356004 0.890085 O\n",
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"elements": [
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"density": 2.9027096723033754,
"density_atomic": 0.03512407501630628,
"volume": 512.4690114015398,
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"formula_full": "K8 Sb4 O6",
"formula_reduced": "K4Sb2O3",
"formula_anonymous": "A2B3C4",
"energy": -80.82407756,
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"spacegroup": 186
},
{
"id": "mp-600041",
"created_at": "2022-09-04T14:48:31.222920Z",
"structure_string": "Si16 O32\n1.0\n4.381249 -10.098022 0.000000\n4.381249 10.098022 0.000000\n0.000000 0.000000 10.224833\nSi O\n16 32\ndirect\n0.127043 0.237236 0.889090 Si\n0.237236 0.127043 0.110910 Si\n0.262764 0.372957 0.610910 Si\n0.372957 0.262764 0.389090 Si\n0.872957 0.762764 0.110910 Si\n0.762764 0.872957 0.889090 Si\n0.737236 0.627043 0.389090 Si\n0.627043 0.737236 0.610910 Si\n0.117162 0.514839 0.893187 Si\n0.514839 0.117162 0.106813 Si\n0.985161 0.382838 0.606813 Si\n0.382838 0.985161 0.393187 Si\n0.882838 0.485161 0.106813 Si\n0.485161 0.882838 0.893187 Si\n0.014839 0.617162 0.393187 Si\n0.617162 0.014839 0.606813 Si\n0.215952 0.215952 0.000000 O\n0.284048 0.284048 0.500000 O\n0.784048 0.784048 0.000000 O\n0.715952 0.715952 0.500000 O\n0.932122 0.067878 0.873843 O\n0.067878 0.932122 0.126157 O\n0.432122 0.567878 0.626157 O\n0.567878 0.432122 0.373843 O\n0.221073 0.278927 0.750000 O\n0.278927 0.221073 0.250000 O\n0.778927 0.721073 0.250000 O\n0.721073 0.778927 0.750000 O\n0.140132 0.388045 0.932006 O\n0.388045 0.140132 0.067994 O\n0.111955 0.359868 0.567994 O\n0.359868 0.111955 0.432006 O\n0.859868 0.611955 0.067994 O\n0.611955 0.859868 0.932006 O\n0.888045 0.640132 0.432006 O\n0.640132 0.888045 0.567994 O\n0.296949 0.703051 0.891236 O\n0.703051 0.296949 0.108764 O\n0.796949 0.203051 0.608764 O\n0.203051 0.796949 0.391236 O\n0.030995 0.469005 0.750000 O\n0.469005 0.030995 0.250000 O\n0.969005 0.530995 0.250000 O\n0.530995 0.969005 0.750000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 48,
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"elements": [
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"density": 1.7644510646205314,
"density_atomic": 0.05305432207223219,
"volume": 904.7330759339295,
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"formula_full": "Si16 O32",
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"updated_at": "2021-11-28T01:40:02.087000Z",
"spacegroup": 64
},
{
"id": "mp-1046357",
"created_at": "2022-09-04T14:48:16.594609Z",
"structure_string": "Ta4 W2 O16\n1.0\n3.068101 9.997281 0.000000\n-3.068101 9.997281 0.000000\n0.000000 0.150115 5.170141\nTa W O\n4 2 16\ndirect\n0.689855 0.044293 0.245170 Ta\n0.955707 0.310145 0.254830 Ta\n0.310145 0.955707 0.754830 Ta\n0.044293 0.689855 0.745170 Ta\n0.344866 0.655134 0.250000 W\n0.655134 0.344866 0.750000 W\n0.784556 0.099899 0.920560 O\n0.900101 0.215444 0.579440 O\n0.215444 0.900101 0.079440 O\n0.099899 0.784556 0.420560 O\n0.562344 0.334419 0.431097 O\n0.665581 0.437656 0.068903 O\n0.437656 0.665581 0.568903 O\n0.334419 0.562344 0.931097 O\n0.758288 0.915793 0.575783 O\n0.084207 0.241712 0.924217 O\n0.203009 0.426855 0.646255 O\n0.573145 0.796991 0.853745 O\n0.796991 0.573145 0.353745 O\n0.426855 0.203009 0.146255 O\n0.915793 0.758288 0.075783 O\n0.241712 0.084207 0.424217 O\n",
"nsites": 22,
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"elements": [
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"W",
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],
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"density": 7.054750574996702,
"density_atomic": 0.06936473737885397,
"volume": 317.16403508948855,
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"formula_full": "Ta4 W2 O16",
"formula_reduced": "Ta2WO8",
"formula_anonymous": "AB2C8",
"energy": -210.52114836,
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"spacegroup": 15
},
{
"id": "mp-1101145",
"created_at": "2022-09-04T14:48:30.995718Z",
"structure_string": "Te16 Rh15\n1.0\n8.035723 0.000000 0.000000\n0.000000 9.092456 0.000000\n0.000000 1.955456 8.912133\nTe Rh\n16 15\ndirect\n0.246869 0.543639 0.286004 Te\n0.000000 0.284133 0.051114 Te\n0.747134 0.039619 0.790768 Te\n0.500000 0.793650 0.534944 Te\n0.000000 0.715867 0.948886 Te\n0.753131 0.456361 0.713996 Te\n0.500000 0.206350 0.465056 Te\n0.252866 0.960381 0.209232 Te\n0.500000 0.294722 0.036515 Te\n0.252866 0.039619 0.790768 Te\n0.000000 0.789276 0.539773 Te\n0.753131 0.543639 0.286004 Te\n0.747134 0.960381 0.209232 Te\n0.500000 0.705278 0.963485 Te\n0.246869 0.456361 0.713996 Te\n0.000000 0.210724 0.460227 Te\n0.234302 0.500000 0.000000 Rh\n0.000000 0.256345 0.764305 Rh\n0.739299 0.000000 0.500000 Rh\n0.500000 0.739153 0.261150 Rh\n0.000000 0.743655 0.235695 Rh\n0.765698 0.500000 0.000000 Rh\n0.500000 0.260847 0.738850 Rh\n0.260701 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.742072 0.256306 0.258551 Rh\n0.500000 0.000000 0.000000 Rh\n0.257928 0.743694 0.741449 Rh\n0.257928 0.256306 0.258551 Rh\n0.000000 0.000000 0.000000 Rh\n0.742072 0.743694 0.741449 Rh\n",
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"elements": [
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],
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"density": 9.142659390457956,
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"volume": 651.1601655371798,
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"formula_full": "Te16 Rh15",
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"spacegroup": 10
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{
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"created_at": "2022-09-04T14:48:13.571399Z",
"structure_string": "Mg2 P8\n1.0\n5.118682 0.000000 0.000000\n0.000000 5.190379 0.000000\n0.000000 1.131540 7.511942\nMg P\n2 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.292197 0.252975 0.746195 P\n0.792197 0.747025 0.753805 P\n0.707803 0.747025 0.253805 P\n0.207803 0.252975 0.246195 P\n0.891319 0.396771 0.400495 P\n0.391319 0.603229 0.099505 P\n0.108681 0.603229 0.599505 P\n0.608681 0.396771 0.900495 P\n",
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{
"id": "mp-565836",
"created_at": "2022-09-04T14:48:19.534193Z",
"structure_string": "Mo12 S12 O72\n1.0\n6.194549 13.616952 0.000000\n-6.194549 13.616952 0.000000\n0.000000 2.228274 8.555967\nMo S O\n12 12 72\ndirect\n0.457709 0.700734 0.891872 Mo\n0.958133 0.209812 0.901583 Mo\n0.640321 0.873155 0.261391 Mo\n0.873155 0.640321 0.761391 Mo\n0.542291 0.299266 0.108128 Mo\n0.700734 0.457709 0.391872 Mo\n0.299266 0.542291 0.608128 Mo\n0.790188 0.041867 0.598417 Mo\n0.126845 0.359679 0.238609 Mo\n0.359679 0.126845 0.738609 Mo\n0.041867 0.790188 0.098417 Mo\n0.209812 0.958133 0.401583 Mo\n0.583591 0.842462 0.683273 S\n0.180595 0.928956 0.028204 S\n0.250420 0.504720 0.241208 S\n0.495280 0.749580 0.258792 S\n0.928956 0.180595 0.528204 S\n0.416409 0.157538 0.316727 S\n0.071044 0.819405 0.471796 S\n0.842462 0.583591 0.183273 S\n0.819405 0.071044 0.971796 S\n0.749580 0.495280 0.758792 S\n0.157538 0.416409 0.816727 S\n0.504720 0.250420 0.741208 S\n0.368990 0.803800 0.326710 O\n0.643631 0.907482 0.063541 O\n0.092518 0.356369 0.436459 O\n0.028416 0.472878 0.822185 O\n0.638779 0.571199 0.868950 O\n0.196200 0.631010 0.173290 O\n0.580288 0.375214 0.976825 O\n0.971584 0.527122 0.177815 O\n0.177391 0.497177 0.723272 O\n0.748692 0.955857 0.645487 O\n0.356369 0.092518 0.936459 O\n0.907482 0.643631 0.563541 O\n0.691943 0.434820 0.217674 O\n0.301477 0.868307 0.934489 O\n0.624786 0.419712 0.523175 O\n0.845247 0.158102 0.583543 O\n0.720010 0.516191 0.601916 O\n0.497177 0.177391 0.223272 O\n0.131693 0.698523 0.565511 O\n0.829728 0.518343 0.763854 O\n0.631010 0.196200 0.673290 O\n0.698523 0.131693 0.065511 O\n0.982693 0.174924 0.653191 O\n0.361221 0.428801 0.131050 O\n0.518343 0.829728 0.263854 O\n0.170272 0.481657 0.236146 O\n0.717007 0.907823 0.311597 O\n0.972962 0.906946 0.585091 O\n0.027038 0.093054 0.414909 O\n0.921414 0.219236 0.097851 O\n0.822609 0.502823 0.276728 O\n0.190639 0.382904 0.975380 O\n0.419712 0.624786 0.023175 O\n0.483809 0.279990 0.898084 O\n0.841898 0.154753 0.916457 O\n0.481657 0.170272 0.736146 O\n0.617096 0.809361 0.524620 O\n0.472878 0.028416 0.322185 O\n0.308057 0.565180 0.782326 O\n0.017307 0.825076 0.346809 O\n0.809361 0.617096 0.024620 O\n0.251308 0.044143 0.354513 O\n0.158102 0.845247 0.083543 O\n0.780764 0.078586 0.402149 O\n0.571199 0.638779 0.368950 O\n0.219236 0.921414 0.597851 O\n0.434820 0.691943 0.717674 O\n0.906946 0.972962 0.085091 O\n0.382904 0.190639 0.475380 O\n0.527122 0.971584 0.677815 O\n0.428801 0.361221 0.631050 O\n0.044143 0.251308 0.854513 O\n0.307173 0.226446 0.232656 O\n0.955857 0.748692 0.145487 O\n0.174924 0.982693 0.153191 O\n0.825076 0.017307 0.846809 O\n0.375214 0.580288 0.476825 O\n0.282993 0.092177 0.688403 O\n0.803800 0.368990 0.826710 O\n0.565180 0.308057 0.282326 O\n0.093054 0.027038 0.914909 O\n0.078586 0.780764 0.902149 O\n0.692827 0.773554 0.767344 O\n0.773554 0.692827 0.267344 O\n0.502823 0.822609 0.776728 O\n0.907823 0.717007 0.811597 O\n0.516191 0.720010 0.101916 O\n0.279990 0.483809 0.398084 O\n0.868307 0.301477 0.434489 O\n0.154753 0.841898 0.416457 O\n0.226446 0.307173 0.732656 O\n0.092177 0.282993 0.188403 O\n",
"nsites": 96,
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"elements": [
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"density": 3.092376615300725,
"density_atomic": 0.0665093245549678,
"volume": 1443.4066297073746,
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"formula_full": "Mo12 S12 O72",
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"energy": -708.7111689100001,
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"spacegroup": 15
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{
"id": "mp-1096173",
"created_at": "2022-09-04T14:48:31.666173Z",
"structure_string": "Mn1 In1 Pt2\n1.0\n-4.906643 5.619476 7.948405\n4.906643 -5.619476 7.948405\n4.906643 5.619476 -7.948405\nMn In Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 In\n0.000000 0.241534 0.241534 Pt\n0.000000 0.758466 0.758466 Pt\n",
"nsites": 4,
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{
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{
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{
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]
}