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{
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"results": [
{
"id": "mp-1193546",
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"structure_string": "Rb4 Pt2 C8 N8 Cl4\n1.0\n7.108341 0.000000 0.000000\n-2.872135 -9.162025 0.000000\n-2.441393 0.595750 -9.658094\nRb Pt C N Cl\n4 2 8 8 4\ndirect\n0.126983 0.824170 0.431711 Rb\n0.873017 0.175830 0.568289 Rb\n0.288325 0.655941 0.951901 Rb\n0.711675 0.344059 0.048099 Rb\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.935686 0.073855 0.166585 C\n0.064314 0.926145 0.833415 C\n0.851315 0.795118 0.038502 C\n0.148685 0.204882 0.961498 C\n0.708442 0.498740 0.678202 C\n0.291558 0.501260 0.321798 C\n0.603383 0.719514 0.493664 C\n0.396617 0.280486 0.506336 C\n0.894740 0.115918 0.261810 N\n0.105260 0.884082 0.738190 N\n0.761614 0.677382 0.061453 N\n0.238386 0.322618 0.938547 N\n0.828239 0.490443 0.779393 N\n0.171761 0.509557 0.220607 N\n0.656091 0.846392 0.486258 N\n0.343909 0.153608 0.513742 N\n0.688742 0.021042 0.861107 Cl\n0.311258 0.978958 0.138893 Cl\n0.735719 0.471950 0.379474 Cl\n0.264281 0.528050 0.620526 Cl\n",
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},
{
"id": "mp-24725",
"created_at": "2022-09-04T14:47:40.735442Z",
"structure_string": "Th4 Ti8 H24\n1.0\n3.104333 -5.376863 0.000000\n3.104333 5.376863 0.000000\n0.000000 0.000000 10.019179\nTh Ti H\n4 8 24\ndirect\n0.333333 0.666667 0.439649 Th\n0.666667 0.333333 0.939649 Th\n0.666667 0.333333 0.560351 Th\n0.333333 0.666667 0.060351 Th\n0.166920 0.333840 0.750000 Ti\n0.833080 0.166920 0.250000 Ti\n0.333840 0.166920 0.250000 Ti\n0.666160 0.833080 0.750000 Ti\n0.166920 0.833080 0.750000 Ti\n0.833080 0.666160 0.250000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.154239 0.845761 0.567575 H\n0.154239 0.308479 0.567575 H\n0.691521 0.845761 0.567575 H\n0.308479 0.154239 0.067575 H\n0.845761 0.691521 0.432425 H\n0.845761 0.154239 0.067575 H\n0.845761 0.691521 0.067575 H\n0.154239 0.845761 0.932425 H\n0.691521 0.845761 0.932425 H\n0.308479 0.154239 0.432425 H\n0.845761 0.154239 0.432425 H\n0.154239 0.308479 0.932425 H\n0.541894 0.083789 0.352626 H\n0.458106 0.541894 0.852626 H\n0.083789 0.541894 0.852626 H\n0.916211 0.458106 0.352626 H\n0.541894 0.458106 0.352626 H\n0.458106 0.916211 0.647374 H\n0.458106 0.541894 0.647374 H\n0.458106 0.916211 0.852626 H\n0.083789 0.541894 0.647374 H\n0.916211 0.458106 0.147374 H\n0.541894 0.083789 0.147374 H\n0.541894 0.458106 0.147374 H\n",
"nsites": 36,
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"elements": [
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"volume": 334.47172031420297,
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"formula_full": "Th4 Ti8 H24",
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"energy": -190.63953363,
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"spacegroup": 194
},
{
"id": "mp-861618",
"created_at": "2022-09-04T14:47:40.769138Z",
"structure_string": "Ba2 Bi2 B2 S8\n1.0\n3.138326 7.595142 0.000000\n-3.138326 7.595142 0.000000\n0.000000 1.423352 7.603066\nBa Bi B S\n2 2 2 8\ndirect\n0.818599 0.818599 0.688761 Ba\n0.181401 0.181401 0.311239 Ba\n0.454022 0.454022 0.258948 Bi\n0.545978 0.545978 0.741052 Bi\n0.895980 0.895980 0.154928 B\n0.104020 0.104020 0.845072 B\n0.965100 0.965100 0.320313 S\n0.612456 0.108962 0.069978 S\n0.108962 0.612456 0.069978 S\n0.342462 0.342462 0.547054 S\n0.657538 0.657538 0.452946 S\n0.891038 0.387544 0.930022 S\n0.387544 0.891038 0.930022 S\n0.034900 0.034900 0.679687 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.447406535935918,
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"volume": 362.453843052685,
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"formula_full": "Ba2 Bi2 B2 S8",
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},
{
"id": "mp-1072104",
"created_at": "2022-09-04T14:47:41.070630Z",
"structure_string": "Ge2 O4\n1.0\n2.904674 0.000000 0.000000\n0.000000 4.428822 0.000000\n0.000000 0.000000 4.526626\nGe O\n2 4\ndirect\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.500000 0.795271 0.181516 O\n0.500000 0.204729 0.818484 O\n0.000000 0.704729 0.681516 O\n0.000000 0.295271 0.318484 O\n",
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"elements": [
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"spacegroup": 58
},
{
"id": "mp-1101164",
"created_at": "2022-09-04T14:47:40.651086Z",
"structure_string": "Zn2 Ni11 O13\n1.0\n-0.000004 -2.121559 -2.121561\n-2.119860 12.729859 -14.851436\n4.239524 -0.000011 0.000019\nZn Ni O\n2 11 13\ndirect\n0.692278 0.615431 0.307703 Zn\n0.000021 0.999952 0.999977 Zn\n0.538609 0.922721 0.461340 Ni\n0.614987 0.770037 0.385022 Ni\n0.769664 0.460675 0.230339 Ni\n0.846133 0.307690 0.153876 Ni\n0.922645 0.154710 0.077372 Ni\n0.077328 0.845344 0.922656 Ni\n0.230985 0.538062 0.769023 Ni\n0.153682 0.692677 0.846318 Ni\n0.384579 0.230834 0.615419 Ni\n0.461372 0.077312 0.538677 Ni\n0.307734 0.384542 0.692257 Ni\n0.307912 0.384158 0.192090 O\n0.076710 0.846568 0.423285 O\n0.460511 0.079004 0.039519 O\n0.152876 0.694260 0.347139 O\n0.384375 0.231225 0.115607 O\n0.231811 0.536380 0.268187 O\n0.539423 0.921127 0.960548 O\n0.846142 0.307694 0.653846 O\n0.999954 0.000092 0.500048 O\n0.615602 0.768817 0.884417 O\n0.923007 0.153996 0.576997 O\n0.692360 0.615295 0.807636 O\n0.769298 0.461396 0.730703 O\n",
"nsites": 26,
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"elements": [
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],
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"formula_full": "Zn2 Ni11 O13",
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"spacegroup": 71
},
{
"id": "mp-680292",
"created_at": "2022-09-04T14:47:40.942467Z",
"structure_string": "Tm28 Cl60\n1.0\n6.607507 0.000000 0.000000\n0.000000 6.808912 0.000000\n0.000000 0.000000 45.685967\nTm Cl\n28 60\ndirect\n0.137113 0.452449 0.607606 Tm\n0.362887 0.952449 0.107606 Tm\n0.355994 0.034810 0.956445 Tm\n0.743177 0.007077 0.750000 Tm\n0.866676 0.476324 0.671866 Tm\n0.866676 0.476324 0.828134 Tm\n0.362887 0.952449 0.392394 Tm\n0.355994 0.034810 0.543555 Tm\n0.756823 0.507077 0.250000 Tm\n0.862887 0.547551 0.107606 Tm\n0.144006 0.534810 0.456445 Tm\n0.144006 0.534810 0.043555 Tm\n0.366676 0.023676 0.828134 Tm\n0.137113 0.452449 0.892394 Tm\n0.855994 0.465190 0.956445 Tm\n0.644006 0.965190 0.456445 Tm\n0.637113 0.047551 0.892394 Tm\n0.637113 0.047551 0.607606 Tm\n0.133324 0.523676 0.171866 Tm\n0.644006 0.965190 0.043555 Tm\n0.855994 0.465190 0.543555 Tm\n0.862887 0.547551 0.392394 Tm\n0.366676 0.023676 0.671866 Tm\n0.633324 0.976324 0.328134 Tm\n0.133324 0.523676 0.328134 Tm\n0.256823 0.992923 0.250000 Tm\n0.243177 0.492923 0.750000 Tm\n0.633324 0.976324 0.171866 Tm\n0.995711 0.149745 0.925972 Cl\n0.652551 0.187601 0.508768 Cl\n0.124588 0.287785 0.372514 Cl\n0.495711 0.350255 0.574028 Cl\n0.807057 0.339356 0.306451 Cl\n0.876010 0.634585 0.750000 Cl\n0.453326 0.712902 0.284584 Cl\n0.124588 0.287785 0.127486 Cl\n0.347449 0.812399 0.491232 Cl\n0.152551 0.312399 0.508768 Cl\n0.875412 0.712215 0.872514 Cl\n0.157023 0.700994 0.940129 Cl\n0.004289 0.850255 0.425972 Cl\n0.004289 0.850255 0.074028 Cl\n0.342977 0.200994 0.440129 Cl\n0.157023 0.700994 0.559871 Cl\n0.847449 0.687601 0.008768 Cl\n0.875412 0.712215 0.627486 Cl\n0.152551 0.312399 0.991232 Cl\n0.017112 0.154026 0.647016 Cl\n0.692943 0.839356 0.693549 Cl\n0.953326 0.787098 0.284584 Cl\n0.482888 0.654026 0.352984 Cl\n0.624588 0.212215 0.372514 Cl\n0.495711 0.350255 0.925972 Cl\n0.652551 0.187601 0.991232 Cl\n0.995711 0.149745 0.574028 Cl\n0.953326 0.787098 0.215416 Cl\n0.504289 0.649745 0.425972 Cl\n0.504289 0.649745 0.074028 Cl\n0.123990 0.365415 0.250000 Cl\n0.842977 0.299006 0.059871 Cl\n0.342977 0.200994 0.059871 Cl\n0.482888 0.654026 0.147016 Cl\n0.376010 0.865415 0.750000 Cl\n0.192943 0.660644 0.693549 Cl\n0.807057 0.339356 0.193549 Cl\n0.017112 0.154026 0.852984 Cl\n0.517112 0.345974 0.647016 Cl\n0.046674 0.212902 0.715416 Cl\n0.847449 0.687601 0.491232 Cl\n0.842977 0.299006 0.440129 Cl\n0.546674 0.287098 0.784584 Cl\n0.657023 0.799006 0.940129 Cl\n0.375412 0.787785 0.872514 Cl\n0.375412 0.787785 0.627486 Cl\n0.657023 0.799006 0.559871 Cl\n0.546674 0.287098 0.715416 Cl\n0.624588 0.212215 0.127486 Cl\n0.046674 0.212902 0.784584 Cl\n0.517112 0.345974 0.852984 Cl\n0.692943 0.839356 0.806451 Cl\n0.982888 0.845974 0.147016 Cl\n0.623990 0.134585 0.250000 Cl\n0.192943 0.660644 0.806451 Cl\n0.982888 0.845974 0.352984 Cl\n0.453326 0.712902 0.215416 Cl\n0.307057 0.160644 0.306451 Cl\n0.307057 0.160644 0.193549 Cl\n0.347449 0.812399 0.008768 Cl\n",
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"volume": 2055.4086264593034,
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"formula_full": "Tm28 Cl60",
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{
"id": "mp-1517447",
"created_at": "2022-09-04T14:47:41.142481Z",
"structure_string": "Sr1 Eu1 Dy1 Fe1 O6\n1.0\n0.000000 -4.027125 -4.027125\n4.027125 -0.000000 -4.027125\n4.027125 -4.027125 0.000000\nSr Eu Dy Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.731594 0.268406 0.268406 O\n0.268406 0.731594 0.731594 O\n0.731594 0.268406 0.731594 O\n0.268406 0.731594 0.268406 O\n0.731594 0.731594 0.268406 O\n0.268406 0.268406 0.731594 O\n",
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"volume": 130.62169829028514,
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"formula_full": "Sr1 Eu1 Dy1 Fe1 O6",
"formula_reduced": "SrEuDyFeO6",
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{
"id": "mp-1100539",
"created_at": "2022-09-04T14:47:41.174938Z",
"structure_string": "Li9 Mn7 O16\n1.0\n6.061034 0.000000 0.000000\n-1.533939 -6.335604 0.000000\n-2.110683 0.171974 -7.734477\nLi Mn O\n9 7 16\ndirect\n0.619815 0.125975 0.874607 Li\n0.621983 0.626639 0.373748 Li\n0.873849 0.379032 0.630143 Li\n0.864116 0.863548 0.122235 Li\n0.126151 0.620968 0.369857 Li\n0.135884 0.136452 0.877765 Li\n0.380185 0.874025 0.125393 Li\n0.378017 0.373361 0.626252 Li\n0.500000 0.500000 0.000000 Li\n0.749178 0.251115 0.244178 Mn\n0.000000 0.500000 0.000000 Mn\n0.742460 0.748306 0.756528 Mn\n0.000000 0.000000 0.500000 Mn\n0.250822 0.748885 0.755822 Mn\n0.257540 0.251694 0.243472 Mn\n0.500000 0.000000 0.500000 Mn\n0.446322 0.190571 0.080664 O\n0.454457 0.699225 0.566127 O\n0.706993 0.454541 0.817213 O\n0.708259 0.949822 0.314533 O\n0.947811 0.705096 0.572400 O\n0.961090 0.205626 0.061216 O\n0.207735 0.955190 0.317262 O\n0.169466 0.459165 0.828647 O\n0.792265 0.044810 0.682738 O\n0.830534 0.540835 0.171353 O\n0.052189 0.294904 0.427600 O\n0.038910 0.794374 0.938784 O\n0.293007 0.545459 0.182787 O\n0.291741 0.050178 0.685467 O\n0.553678 0.809429 0.919336 O\n0.545543 0.300775 0.433873 O\n",
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"volume": 297.0063241910498,
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"formula_full": "Li9 Mn7 O16",
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"energy": -228.78495374,
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{
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