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{
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"results": [
{
"id": "mp-540438",
"created_at": "2022-09-04T14:48:12.553294Z",
"structure_string": "Li4 Mn4 P12 O36\n1.0\n7.497131 -0.021570 -0.828697\n0.511727 7.181669 5.587857\n-0.521792 -7.156356 8.155724\nLi Mn P O\n4 4 12 36\ndirect\n0.296105 0.502976 0.368320 Li\n0.296180 0.002978 0.868356 Li\n0.703886 0.497034 0.631684 Li\n0.703836 0.997024 0.131639 Li\n0.172483 0.793496 0.635235 Mn\n0.827512 0.206467 0.364760 Mn\n0.172588 0.293368 0.135232 Mn\n0.827415 0.706631 0.864768 Mn\n0.157943 0.655710 0.113174 P\n0.157983 0.155740 0.613203 P\n0.842066 0.344293 0.886827 P\n0.842008 0.844255 0.386801 P\n0.291454 0.461035 0.684375 P\n0.291455 0.960967 0.184406 P\n0.708542 0.538958 0.315624 P\n0.708556 0.039038 0.815590 P\n0.371028 0.671509 0.899902 P\n0.371077 0.171462 0.399923 P\n0.628973 0.328491 0.100097 P\n0.628913 0.828546 0.600079 P\n0.011238 0.325047 0.971267 O\n0.011188 0.825085 0.471248 O\n0.988774 0.674962 0.028733 O\n0.988796 0.174914 0.528767 O\n0.167681 0.529284 0.197428 O\n0.167725 0.029350 0.697496 O\n0.832323 0.470721 0.802573 O\n0.832275 0.970641 0.302509 O\n0.151839 0.558246 0.620994 O\n0.151838 0.058178 0.121030 O\n0.848152 0.441740 0.379001 O\n0.848168 0.941821 0.878963 O\n0.242371 0.782588 0.840959 O\n0.242412 0.282540 0.340977 O\n0.757628 0.217412 0.159042 O\n0.757573 0.717464 0.659026 O\n0.204364 0.301370 0.702504 O\n0.204361 0.801319 0.202530 O\n0.795643 0.698622 0.297501 O\n0.795657 0.198685 0.797468 O\n0.326936 0.640516 0.036328 O\n0.326970 0.140499 0.536357 O\n0.673072 0.359481 0.963672 O\n0.673014 0.859495 0.463640 O\n0.325916 0.511680 0.831425 O\n0.325928 0.011631 0.331461 O\n0.674079 0.488321 0.168573 O\n0.674078 0.988378 0.668535 O\n0.433743 0.294057 0.090516 O\n0.433681 0.794147 0.590515 O\n0.566258 0.705943 0.909480 O\n0.566307 0.205872 0.409490 O\n0.538079 0.558111 0.369713 O\n0.538113 0.058178 0.869706 O\n0.461918 0.441889 0.630285 O\n0.461900 0.941833 0.130293 O\n",
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"elements": [
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],
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"volume": 739.0025402410021,
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"formula_full": "Li4 Mn4 P12 O36",
"formula_reduced": "LiMn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -432.90910505,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.413000Z",
"spacegroup": 2
},
{
"id": "mp-11830",
"created_at": "2022-09-04T14:48:12.558399Z",
"structure_string": "Li1 Ce1 Sn1\n1.0\n0.000000 3.369866 3.369866\n3.369866 0.000000 3.369866\n3.369866 3.369866 0.000000\nLi Ce Sn\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 3,
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"elements": [
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],
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"density": 5.766101199821208,
"density_atomic": 0.03919704824947586,
"volume": 76.53637541546551,
"volume_molar": 15.363760867071226,
"formula_full": "Li1 Ce1 Sn1",
"formula_reduced": "LiCeSn",
"formula_anonymous": "ABC",
"energy": -12.94012209,
"energy_per_atom": -4.313374029999999,
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"updated_at": "2021-11-28T01:38:45.419000Z",
"spacegroup": 216
},
{
"id": "mp-38695",
"created_at": "2022-09-04T14:48:12.563209Z",
"structure_string": "Li2 Tb2 Se4\n1.0\n-2.859250 2.859250 5.785456\n2.859250 -2.859250 5.785456\n2.859250 2.859250 -5.785456\nLi Tb Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Tb\n0.750000 0.250000 0.500000 Tb\n0.751927 0.751927 0.000000 Se\n0.501927 0.001927 0.500000 Se\n0.248073 0.248073 0.000000 Se\n0.998073 0.498073 0.500000 Se\n",
"nsites": 8,
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"elements": [
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"Tb",
"Se"
],
"chemical_system": "Li-Se-Tb",
"density": 5.683760680403617,
"density_atomic": 0.04228517585793542,
"volume": 189.19159818271598,
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"formula_full": "Li2 Tb2 Se4",
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"spacegroup": 141
},
{
"id": "mp-1198550",
"created_at": "2022-09-04T14:48:12.597433Z",
"structure_string": "Co4 H44 C2 N16 O24\n1.0\n7.477494 -0.003924 -2.591090\n-1.172061 9.599681 -2.459747\n0.021989 0.073588 11.058168\nCo H C N O\n4 44 2 16 24\ndirect\n0.238001 0.854265 0.139166 Co\n0.761999 0.145735 0.860834 Co\n0.178443 0.780896 0.355142 Co\n0.821557 0.219104 0.644858 Co\n0.010306 0.668265 0.118654 H\n0.989694 0.331735 0.881346 H\n0.298710 0.006907 0.358516 H\n0.701290 0.993093 0.641484 H\n0.482744 0.697129 0.191331 H\n0.517256 0.302871 0.808669 H\n0.432088 0.700813 0.036514 H\n0.567912 0.299187 0.963486 H\n0.567085 0.831574 0.155570 H\n0.432915 0.168426 0.844430 H\n0.201996 0.762614 0.891955 H\n0.798004 0.237386 0.108045 H\n0.025363 0.703993 0.924753 H\n0.974637 0.296007 0.075247 H\n0.050786 0.866733 0.917580 H\n0.949214 0.133267 0.082420 H\n0.480977 0.028177 0.144352 H\n0.519023 0.971823 0.855648 H\n0.292207 0.032240 0.023481 H\n0.707793 0.967760 0.976519 H\n0.318484 0.109047 0.181961 H\n0.681516 0.890953 0.818039 H\n0.371325 0.586150 0.342695 H\n0.628675 0.413850 0.657305 H\n0.500918 0.731843 0.438997 H\n0.499082 0.268157 0.561003 H\n0.379011 0.642926 0.497232 H\n0.620989 0.357074 0.502768 H\n0.890323 0.641697 0.302146 H\n0.109677 0.358303 0.697854 H\n0.047958 0.540164 0.349522 H\n0.952042 0.459836 0.650478 H\n0.999425 0.660311 0.461161 H\n0.000575 0.339689 0.538839 H\n0.141168 0.956219 0.545994 H\n0.858832 0.043781 0.454006 H\n0.233091 0.827610 0.604014 H\n0.766909 0.172390 0.395986 H\n0.356603 0.943130 0.572577 H\n0.643397 0.056870 0.427423 H\n0.680911 0.578083 0.947569 H\n0.319089 0.421917 0.052431 H\n0.824650 0.482431 0.923158 H\n0.175350 0.517569 0.076842 H\n0.916497 0.927874 0.200636 C\n0.083503 0.072126 0.799364 C\n0.452895 0.762211 0.130302 N\n0.547105 0.237789 0.869698 N\n0.119282 0.787608 0.947221 N\n0.880718 0.212392 0.052779 N\n0.343878 0.023332 0.119835 N\n0.656122 0.976668 0.880165 N\n0.378446 0.674700 0.414786 N\n0.621554 0.325300 0.585214 N\n0.014465 0.639834 0.369165 N\n0.985535 0.360166 0.630835 N\n0.232268 0.886318 0.539177 N\n0.767732 0.113682 0.460823 N\n0.376653 0.599135 0.743640 N\n0.623347 0.400865 0.256360 N\n0.817260 0.734284 0.626288 N\n0.182740 0.265716 0.373712 N\n0.140828 0.688675 0.170730 O\n0.859172 0.311325 0.829270 O\n0.339576 0.915401 0.330721 O\n0.660424 0.084599 0.669279 O\n0.024832 0.946242 0.136067 O\n0.975168 0.053758 0.863933 O\n0.967430 0.876607 0.303381 O\n0.032570 0.123393 0.696619 O\n0.757777 0.963170 0.161540 O\n0.242223 0.036830 0.838460 O\n0.364057 0.727777 0.781270 O\n0.635943 0.272223 0.218730 O\n0.424367 0.529295 0.830460 O\n0.575633 0.470705 0.169540 O\n0.341414 0.539134 0.622789 O\n0.658586 0.460866 0.377211 O\n0.953214 0.670705 0.623494 O\n0.046786 0.329295 0.376506 O\n0.771529 0.821410 0.556895 O\n0.228471 0.178590 0.443105 O\n0.728235 0.711418 0.697052 O\n0.271765 0.288582 0.302948 O\n0.811055 0.572333 0.979263 O\n0.188945 0.427667 0.020737 O\n",
"nsites": 90,
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"elements": [
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"H",
"C",
"N",
"O"
],
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"density": 1.9033055025875345,
"density_atomic": 0.11308723607510991,
"volume": 795.8457835172848,
"volume_molar": 5.325217035103973,
"formula_full": "Co4 H44 C2 N16 O24",
"formula_reduced": "Co2H22C(N2O3)4",
"formula_anonymous": "AB2C8D12E22",
"energy": -526.93910333,
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"updated_at": "2021-11-28T01:38:34.790000Z",
"spacegroup": 2
},
{
"id": "mp-1184467",
"created_at": "2022-09-04T14:48:13.263296Z",
"structure_string": "Eu1 Pu1 Rh2\n1.0\n0.000000 3.449525 3.449525\n3.449525 0.000000 3.449525\n3.449525 3.449525 0.000000\nEu Pu Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Pu\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"Rh"
],
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"density": 12.172375829093573,
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"volume": 82.09333254522315,
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"formula_full": "Eu1 Pu1 Rh2",
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"energy": -39.00185212,
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"spacegroup": 225
},
{
"id": "mp-761143",
"created_at": "2022-09-04T14:48:12.547091Z",
"structure_string": "K3 Li3 Sb3 P6 O24\n1.0\n-5.039974 0.000000 0.000000\n-0.021895 -8.605709 0.000000\n2.516818 4.101830 12.310164\nK Li Sb P O\n3 3 3 6 24\ndirect\n0.179204 0.792316 0.348984 K\n0.506471 0.502523 0.002247 K\n0.814645 0.163985 0.659651 K\n0.028119 0.743433 0.085935 Li\n0.972194 0.259386 0.905177 Li\n0.703123 0.054926 0.405213 Li\n0.335221 0.665528 0.669461 Sb\n0.663115 0.346303 0.323259 Sb\n0.999437 0.003276 0.002597 Sb\n0.089424 0.413395 0.161502 P\n0.251394 0.276450 0.492989 P\n0.410129 0.064472 0.829653 P\n0.583331 0.920602 0.176784 P\n0.754285 0.734381 0.514411 P\n0.911921 0.593338 0.824924 P\n0.067415 0.728464 0.926661 O\n0.050561 0.568015 0.724010 O\n0.054717 0.684182 0.543313 O\n0.298148 0.108841 0.938478 O\n0.267133 0.888534 0.758210 O\n0.098191 0.566539 0.128568 O\n0.298990 0.132077 0.534739 O\n0.326823 0.193709 0.776785 O\n0.400925 0.440440 0.580056 O\n0.382372 0.241449 0.389700 O\n0.274283 0.940658 0.142070 O\n0.616417 0.650055 0.794870 O\n0.383464 0.352660 0.183866 O\n0.723337 0.054009 0.853915 O\n0.621781 0.765142 0.617275 O\n0.590761 0.590847 0.419948 O\n0.633215 0.801952 0.242332 O\n0.757384 0.888748 0.482702 O\n0.893270 0.434894 0.851214 O\n0.727195 0.091488 0.256183 O\n0.707482 0.862725 0.073115 O\n0.940438 0.297620 0.463160 O\n0.975121 0.449730 0.268110 O\n0.916467 0.277599 0.063735 O\n",
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"formula_full": "K3 Li3 Sb3 P6 O24",
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{
"id": "mp-554412",
"created_at": "2022-09-04T14:48:12.567180Z",
"structure_string": "Rb1 Ta1 P2 O8\n1.0\n2.642868 4.375652 0.000000\n-2.642868 4.375652 0.000000\n0.000000 0.479306 8.567193\nRb Ta P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Ta\n0.643594 0.643594 0.701293 P\n0.356406 0.356406 0.298707 P\n0.319232 0.319232 0.131591 O\n0.310627 0.783952 0.655896 O\n0.689373 0.216048 0.344104 O\n0.783952 0.310627 0.655896 O\n0.216048 0.689373 0.344104 O\n0.680768 0.680768 0.868409 O\n0.212352 0.212352 0.416488 O\n0.787648 0.787648 0.583512 O\n",
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"formula_full": "Rb1 Ta1 P2 O8",
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"energy": -98.60453272,
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{
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"structure_string": "Gd1 Lu1 Cu2\n1.0\n0.000000 3.445046 3.445046\n3.445046 0.000000 3.445046\n3.445046 3.445046 0.000000\nGd Lu Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Lu\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
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{
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},
{
"id": "mp-753693",
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{
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{
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"structure_string": "Li12 P2 S10 I2\n1.0\n3.645999 6.313462 0.000000\n-3.645999 6.313462 0.000000\n0.000000 4.135347 11.687905\nLi P S I\n12 2 10 2\ndirect\n0.053414 0.978129 0.634093 Li\n0.978129 0.053414 0.134093 Li\n0.580975 0.448021 0.153248 Li\n0.448021 0.580975 0.653248 Li\n0.669598 0.713701 0.889337 Li\n0.713701 0.669598 0.389337 Li\n0.548550 0.028863 0.558648 Li\n0.028863 0.548550 0.058648 Li\n0.724344 0.292771 0.888595 Li\n0.292771 0.724344 0.388595 Li\n0.225128 0.211681 0.381439 Li\n0.211681 0.225128 0.881439 Li\n0.507387 0.997892 0.120921 P\n0.997892 0.507387 0.620921 P\n0.826154 0.793698 0.681703 S\n0.793698 0.826154 0.181703 S\n0.329656 0.292000 0.174580 S\n0.292000 0.329656 0.674580 S\n0.563314 0.052040 0.944595 S\n0.052040 0.563314 0.444595 S\n0.876297 0.377189 0.998956 S\n0.377189 0.876297 0.498956 S\n0.821584 0.338073 0.679158 S\n0.338073 0.821584 0.179158 S\n0.267616 0.741924 0.867129 I\n0.741924 0.267616 0.367129 I\n",
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]
}