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{
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"results": [
{
"id": "mp-1097452",
"created_at": "2022-09-04T14:42:49.357573Z",
"structure_string": "Ca1 Hg2 Pd1\n1.0\n-5.862039 6.318498 8.920192\n5.862039 -6.318498 8.920192\n5.862039 6.318498 -8.920192\nCa Hg Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.273588 0.273588 Hg\n0.000000 0.726412 0.726412 Hg\n0.000000 0.500000 0.500000 Pd\n",
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"volume": 1321.5900171323606,
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"formula_full": "Ca1 Hg2 Pd1",
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{
"id": "mp-1182836",
"created_at": "2022-09-04T14:39:24.210566Z",
"structure_string": "Ca8 Mn12 P12 H24 O68\n1.0\n8.869266 0.000000 0.000000\n0.000000 13.477912 0.000000\n-2.356604 0.000000 11.057652\nCa Mn P H O\n8 12 12 24 68\ndirect\n0.339688 0.127410 0.067478 Ca\n0.660312 0.627410 0.432522 Ca\n0.660312 0.872590 0.932522 Ca\n0.339688 0.372590 0.567478 Ca\n0.664829 0.378809 0.857121 Ca\n0.335171 0.878809 0.642879 Ca\n0.335171 0.621191 0.142879 Ca\n0.664829 0.121191 0.357121 Ca\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.015307 0.369473 0.738413 Mn\n0.984693 0.869473 0.761587 Mn\n0.984693 0.630527 0.261587 Mn\n0.015307 0.130527 0.238413 Mn\n0.016751 0.268995 0.993613 Mn\n0.983249 0.768995 0.506387 Mn\n0.983249 0.731005 0.006387 Mn\n0.016751 0.231005 0.493613 Mn\n0.299587 0.391350 0.948803 P\n0.700413 0.891350 0.551197 P\n0.700413 0.608650 0.051197 P\n0.299587 0.108650 0.448803 P\n0.084095 0.380647 0.276853 P\n0.915905 0.880647 0.223147 P\n0.915905 0.619353 0.723147 P\n0.084095 0.119353 0.776853 P\n0.728036 0.357794 0.528765 P\n0.271964 0.857794 0.971235 P\n0.271964 0.642206 0.471235 P\n0.728036 0.142206 0.028765 P\n0.444202 0.535745 0.740810 H\n0.555798 0.035745 0.759190 H\n0.555798 0.464255 0.259190 H\n0.444202 0.964255 0.240810 H\n0.594731 0.536520 0.685884 H\n0.405269 0.036520 0.814116 H\n0.405269 0.463480 0.314116 H\n0.594731 0.963480 0.185884 H\n0.540306 0.213832 0.714422 H\n0.459694 0.713832 0.785578 H\n0.459694 0.786168 0.285578 H\n0.540306 0.286168 0.214422 H\n0.400374 0.232265 0.778373 H\n0.599626 0.732265 0.721627 H\n0.599626 0.767735 0.221627 H\n0.400374 0.267735 0.278373 H\n0.757420 0.133092 0.703961 H\n0.242580 0.633092 0.796039 H\n0.242580 0.866908 0.296039 H\n0.757420 0.366908 0.203961 H\n0.601126 0.115109 0.601207 H\n0.398874 0.615109 0.898793 H\n0.398874 0.884891 0.398793 H\n0.601126 0.384891 0.101207 H\n0.474931 0.389957 0.969724 O\n0.525069 0.889957 0.530276 O\n0.525069 0.610043 0.030276 O\n0.474931 0.110043 0.469724 O\n0.241320 0.296503 0.007257 O\n0.758680 0.796503 0.492743 O\n0.758680 0.703497 0.992743 O\n0.241320 0.203497 0.507257 O\n0.238025 0.485986 0.003948 O\n0.761975 0.985986 0.496052 O\n0.761975 0.514014 0.996052 O\n0.238025 0.014014 0.503948 O\n0.232675 0.388785 0.808768 O\n0.767325 0.888785 0.691232 O\n0.767325 0.611215 0.191232 O\n0.232675 0.111215 0.308768 O\n0.257726 0.381806 0.330131 O\n0.742274 0.881806 0.169869 O\n0.742274 0.618194 0.669869 O\n0.257726 0.118194 0.830131 O\n0.007286 0.284089 0.309690 O\n0.992714 0.784089 0.190310 O\n0.992714 0.715911 0.690310 O\n0.007286 0.215911 0.809690 O\n0.035250 0.390133 0.137125 O\n0.964750 0.890133 0.362875 O\n0.964750 0.609867 0.862875 O\n0.035250 0.109867 0.637125 O\n0.003387 0.470766 0.329009 O\n0.996613 0.970766 0.170991 O\n0.996613 0.529234 0.670991 O\n0.003387 0.029234 0.829009 O\n0.554847 0.353704 0.497503 O\n0.445153 0.853704 0.002497 O\n0.445153 0.646296 0.502497 O\n0.554847 0.146296 0.997503 O\n0.793506 0.262283 0.476358 O\n0.206494 0.762283 0.023642 O\n0.206494 0.737717 0.523642 O\n0.793506 0.237717 0.976358 O\n0.790008 0.358768 0.669502 O\n0.209992 0.858768 0.830498 O\n0.209992 0.641232 0.330498 O\n0.790008 0.141232 0.169502 O\n0.783880 0.454931 0.472945 O\n0.216120 0.954931 0.027055 O\n0.216120 0.545069 0.527055 O\n0.783880 0.045069 0.972945 O\n0.950653 0.389434 0.894134 O\n0.049347 0.889434 0.605866 O\n0.049347 0.610566 0.105866 O\n0.950653 0.110566 0.394134 O\n0.070980 0.352450 0.580238 O\n0.929020 0.852450 0.919762 O\n0.929020 0.647550 0.419762 O\n0.070980 0.147550 0.080238 O\n0.517653 0.490816 0.710824 O\n0.482347 0.990816 0.789176 O\n0.482347 0.509184 0.289176 O\n0.517653 0.009184 0.210824 O\n0.472567 0.267663 0.737611 O\n0.527433 0.767663 0.762389 O\n0.527433 0.732337 0.262389 O\n0.472567 0.232337 0.237611 O\n0.646161 0.124390 0.689709 O\n0.353839 0.624390 0.810291 O\n0.353839 0.875610 0.310291 O\n0.646161 0.375610 0.189709 O\n",
"nsites": 124,
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"elements": [
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"Mn",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-Mn-O-P",
"density": 3.095041159559111,
"density_atomic": 0.09380985628895414,
"volume": 1321.822726367407,
"volume_molar": 6.419518159638298,
"formula_full": "Ca8 Mn12 P12 H24 O68",
"formula_reduced": "Ca2Mn3P3H6O17",
"formula_anonymous": "A2B3C3D6E17",
"energy": -897.36262844,
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"updated_at": "2021-11-28T01:34:36.494000Z",
"spacegroup": 14
},
{
"id": "mp-680114",
"created_at": "2022-09-04T14:40:11.430579Z",
"structure_string": "Cd11 I22\n1.0\n2.172988 -3.763725 0.000000\n2.172988 3.763725 0.000000\n0.000000 0.000000 80.822934\nCd I\n11 22\ndirect\n0.000000 0.000000 0.295449 Cd\n0.333333 0.666667 0.568185 Cd\n0.666667 0.333333 0.022735 Cd\n0.000000 0.000000 0.931808 Cd\n0.000000 0.000000 0.840925 Cd\n0.000000 0.000000 0.204548 Cd\n0.000000 0.000000 0.113637 Cd\n0.000000 0.000000 0.659073 Cd\n0.333333 0.666667 0.477263 Cd\n0.000000 0.000000 0.386358 Cd\n0.333333 0.666667 0.750000 Cd\n0.333333 0.666667 0.407762 I\n0.000000 0.000000 0.589610 I\n0.333333 0.666667 0.862323 I\n0.333333 0.666667 0.953199 I\n0.666667 0.333333 0.455862 I\n0.666667 0.333333 0.274058 I\n0.666667 0.333333 0.364957 I\n0.333333 0.666667 0.044136 I\n0.666667 0.333333 0.183132 I\n0.333333 0.666667 0.225932 I\n0.666667 0.333333 0.092235 I\n0.000000 0.000000 0.001364 I\n0.000000 0.000000 0.771411 I\n0.333333 0.666667 0.316865 I\n0.666667 0.333333 0.546788 I\n0.666667 0.333333 0.728611 I\n0.333333 0.666667 0.680470 I\n0.666667 0.333333 0.910427 I\n0.000000 0.000000 0.498634 I\n0.666667 0.333333 0.819529 I\n0.333333 0.666667 0.135039 I\n0.666667 0.333333 0.637674 I\n",
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"elements": [
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"density": 5.05992349377254,
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"formula_full": "Cd11 I22",
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},
{
"id": "mp-1173842",
"created_at": "2022-09-04T14:45:53.778363Z",
"structure_string": "Na2 Ca2 Mg6 Fe12 P18 O72\n1.0\n6.275845 5.952528 0.000000\n-6.275845 5.952528 0.000000\n0.000000 4.256726 17.696197\nNa Ca Mg Fe P O\n2 2 6 12 18 72\ndirect\n0.256870 0.743130 0.250000 Na\n0.743130 0.256870 0.750000 Na\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.653157 0.678271 0.585646 Mg\n0.346843 0.321729 0.414354 Mg\n0.968330 0.031670 0.250000 Mg\n0.678271 0.653157 0.085646 Mg\n0.321729 0.346843 0.914354 Mg\n0.031670 0.968330 0.750000 Mg\n0.019728 0.824845 0.543645 Fe\n0.501940 0.317111 0.623602 Fe\n0.498060 0.682889 0.376398 Fe\n0.980272 0.175155 0.456355 Fe\n0.358492 0.161027 0.208761 Fe\n0.838973 0.641508 0.291239 Fe\n0.824845 0.019728 0.043645 Fe\n0.317111 0.501940 0.123602 Fe\n0.682889 0.498060 0.876398 Fe\n0.175155 0.980272 0.956355 Fe\n0.161027 0.358492 0.708761 Fe\n0.641508 0.838973 0.791239 Fe\n0.310135 0.592024 0.540642 P\n0.202505 0.127668 0.583223 P\n0.748478 0.027708 0.624513 P\n0.251522 0.972292 0.375487 P\n0.797495 0.872332 0.416777 P\n0.689865 0.407976 0.459358 P\n0.640454 0.919997 0.208899 P\n0.544396 0.455604 0.250000 P\n0.080003 0.359546 0.291101 P\n0.592024 0.310135 0.040642 P\n0.127668 0.202505 0.083223 P\n0.027708 0.748478 0.124513 P\n0.972292 0.251522 0.875487 P\n0.872332 0.797495 0.916777 P\n0.407976 0.689865 0.959358 P\n0.919997 0.640454 0.708899 P\n0.455604 0.544396 0.750000 P\n0.359546 0.080003 0.791101 P\n0.863223 0.696645 0.631422 O\n0.299258 0.444489 0.605394 O\n0.105183 0.164527 0.657087 O\n0.184414 0.951266 0.578439 O\n0.145319 0.649046 0.540195 O\n0.627472 0.913607 0.604103 O\n0.431821 0.717008 0.551908 O\n0.686208 0.191787 0.628589 O\n0.381868 0.159152 0.582883 O\n0.364986 0.534056 0.463644 O\n0.165911 0.229812 0.509927 O\n0.899556 0.041214 0.562482 O\n0.100444 0.958786 0.437518 O\n0.834089 0.770188 0.490073 O\n0.635014 0.465944 0.536356 O\n0.618132 0.840848 0.417117 O\n0.313792 0.808213 0.371411 O\n0.568179 0.282992 0.448092 O\n0.372528 0.086393 0.395897 O\n0.854681 0.350954 0.459805 O\n0.815586 0.048734 0.421561 O\n0.202607 0.030092 0.297000 O\n0.894817 0.835473 0.342913 O\n0.700742 0.555511 0.394606 O\n0.627942 0.770747 0.273238 O\n0.440278 0.500564 0.322022 O\n0.136777 0.303355 0.368578 O\n0.508652 0.279600 0.251289 O\n0.470502 0.970406 0.207916 O\n0.955938 0.243752 0.278631 O\n0.756248 0.044062 0.221369 O\n0.029594 0.529498 0.292084 O\n0.720400 0.491348 0.248711 O\n0.696645 0.863223 0.131422 O\n0.499436 0.559722 0.177978 O\n0.229253 0.372058 0.226762 O\n0.444489 0.299258 0.105394 O\n0.164527 0.105183 0.157087 O\n0.969908 0.797393 0.203000 O\n0.951266 0.184414 0.078439 O\n0.649046 0.145319 0.040195 O\n0.913607 0.627472 0.104103 O\n0.717008 0.431821 0.051908 O\n0.191787 0.686208 0.128589 O\n0.159152 0.381868 0.082883 O\n0.534056 0.364986 0.963644 O\n0.229812 0.165911 0.009927 O\n0.041214 0.899556 0.062482 O\n0.958786 0.100444 0.937518 O\n0.770188 0.834089 0.990073 O\n0.465944 0.635014 0.036356 O\n0.840848 0.618132 0.917117 O\n0.808213 0.313792 0.871411 O\n0.282992 0.568179 0.948092 O\n0.086393 0.372528 0.895897 O\n0.350954 0.854681 0.959805 O\n0.048734 0.815586 0.921561 O\n0.030092 0.202607 0.797000 O\n0.835473 0.894817 0.842913 O\n0.555511 0.700742 0.894606 O\n0.770747 0.627942 0.773238 O\n0.500564 0.440278 0.822022 O\n0.303355 0.136777 0.868578 O\n0.279600 0.508652 0.751289 O\n0.970406 0.470502 0.707916 O\n0.243752 0.955938 0.778631 O\n0.044062 0.756248 0.721369 O\n0.529498 0.029594 0.792084 O\n0.491348 0.720400 0.748711 O\n0.559722 0.499436 0.677978 O\n0.372058 0.229253 0.726762 O\n0.797393 0.969908 0.703000 O\n",
"nsites": 112,
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"elements": [
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],
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"density": 3.3302120122867613,
"density_atomic": 0.0847099502715523,
"volume": 1322.1587268197509,
"volume_molar": 7.109130321402613,
"formula_full": "Na2 Ca2 Mg6 Fe12 P18 O72",
"formula_reduced": "NaCaMg3Fe6(PO4)9",
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"energy": -861.09948792,
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"updated_at": "2021-11-28T01:37:13.165000Z",
"spacegroup": 15
},
{
"id": "mp-669357",
"created_at": "2022-09-04T14:48:18.887889Z",
"structure_string": "Cd11 I22\n1.0\n2.173103 -3.763925 0.000000\n2.173103 3.763925 0.000000\n0.000000 0.000000 80.825060\nCd I\n11 22\ndirect\n0.000000 0.000000 0.204538 Cd\n0.000000 0.000000 0.931810 Cd\n0.000000 0.000000 0.022735 Cd\n0.000000 0.000000 0.659073 Cd\n0.000000 0.000000 0.386394 Cd\n0.000000 0.000000 0.749994 Cd\n0.000000 0.000000 0.840901 Cd\n0.333333 0.666667 0.568191 Cd\n0.333333 0.666667 0.113636 Cd\n0.000000 0.000000 0.477277 Cd\n0.333333 0.666667 0.295450 Cd\n0.666667 0.333333 0.589565 I\n0.333333 0.666667 0.455880 I\n0.666667 0.333333 0.407787 I\n0.333333 0.666667 0.183150 I\n0.333333 0.666667 0.637676 I\n0.666667 0.333333 0.862297 I\n0.666667 0.333333 0.953202 I\n0.333333 0.666667 0.728588 I\n0.000000 0.000000 0.274072 I\n0.666667 0.333333 0.771381 I\n0.333333 0.666667 0.819516 I\n0.666667 0.333333 0.044130 I\n0.666667 0.333333 0.225926 I\n0.000000 0.000000 0.092239 I\n0.333333 0.666667 0.910392 I\n0.333333 0.666667 0.001368 I\n0.666667 0.333333 0.316864 I\n0.000000 0.000000 0.546807 I\n0.333333 0.666667 0.364998 I\n0.666667 0.333333 0.680466 I\n0.666667 0.333333 0.135035 I\n0.666667 0.333333 0.498661 I\n",
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"elements": [
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"volume": 1322.2004595819085,
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"formula_full": "Cd11 I22",
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{
"id": "mp-772170",
"created_at": "2022-09-04T14:45:12.238766Z",
"structure_string": "Ca4 La4 I20\n1.0\n4.476634 0.000000 0.000000\n0.000000 15.543233 0.000000\n0.000000 0.000000 19.002774\nCa La I\n4 4 20\ndirect\n0.750000 0.746220 0.155670 Ca\n0.250000 0.246220 0.344330 Ca\n0.750000 0.753780 0.655670 Ca\n0.250000 0.253780 0.844330 Ca\n0.750000 0.239099 0.093276 La\n0.250000 0.739099 0.406724 La\n0.750000 0.260901 0.593276 La\n0.250000 0.760901 0.906724 La\n0.250000 0.361422 0.031409 I\n0.250000 0.857419 0.055253 I\n0.250000 0.610681 0.153830 I\n0.250000 0.117772 0.156747 I\n0.750000 0.344331 0.237880 I\n0.250000 0.844331 0.262120 I\n0.750000 0.617772 0.343253 I\n0.750000 0.110681 0.346170 I\n0.750000 0.357419 0.444747 I\n0.750000 0.861422 0.468591 I\n0.250000 0.138578 0.531409 I\n0.250000 0.642581 0.555253 I\n0.250000 0.889319 0.653830 I\n0.250000 0.382228 0.656747 I\n0.750000 0.155669 0.737880 I\n0.250000 0.655669 0.762120 I\n0.750000 0.882228 0.843253 I\n0.750000 0.389319 0.846170 I\n0.750000 0.142581 0.944747 I\n0.750000 0.638578 0.968591 I\n",
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"elements": [
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"updated_at": "2021-11-28T01:34:27.105000Z",
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},
{
"id": "mp-530449",
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}
]
}