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{
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"results": [
{
"id": "mp-1041448",
"created_at": "2022-09-04T14:48:08.001477Z",
"structure_string": "Ca4 Cu8 Mo8 O32\n1.0\n9.008756 0.000000 0.000000\n0.000000 6.758798 0.000000\n0.000000 0.267618 13.195284\nCa Cu Mo O\n4 8 8 32\ndirect\n0.165102 0.123131 0.046481 Ca\n0.834898 0.876869 0.953519 Ca\n0.665102 0.876869 0.453519 Ca\n0.334898 0.123131 0.546481 Ca\n0.187531 0.766947 0.857445 Cu\n0.049784 0.388802 0.623476 Cu\n0.950216 0.611198 0.376524 Cu\n0.812469 0.233053 0.142555 Cu\n0.312469 0.766947 0.357445 Cu\n0.450216 0.388802 0.123476 Cu\n0.687531 0.233053 0.642555 Cu\n0.549784 0.611198 0.876524 Cu\n0.458229 0.094487 0.844743 Mo\n0.041771 0.094487 0.344743 Mo\n0.078680 0.605904 0.137216 Mo\n0.958229 0.905513 0.655257 Mo\n0.921320 0.394096 0.862784 Mo\n0.578680 0.394096 0.362784 Mo\n0.421320 0.605904 0.637216 Mo\n0.541771 0.905513 0.155257 Mo\n0.227741 0.022070 0.388949 O\n0.001630 0.669561 0.603713 O\n0.568236 0.189281 0.455284 O\n0.068236 0.810719 0.044716 O\n0.272259 0.022070 0.888949 O\n0.772259 0.977930 0.611051 O\n0.093171 0.090910 0.610386 O\n0.901675 0.487257 0.133114 O\n0.598325 0.487257 0.633114 O\n0.883499 0.312303 0.735574 O\n0.383499 0.687697 0.764426 O\n0.098325 0.512743 0.866886 O\n0.906829 0.909090 0.389614 O\n0.532742 0.877214 0.291024 O\n0.278236 0.434718 0.599741 O\n0.221764 0.434718 0.099741 O\n0.032742 0.122786 0.208976 O\n0.401675 0.512743 0.366886 O\n0.467258 0.122786 0.708976 O\n0.431764 0.810719 0.544716 O\n0.498370 0.669561 0.103713 O\n0.116501 0.687697 0.264426 O\n0.727741 0.977930 0.111051 O\n0.406829 0.090910 0.110386 O\n0.931764 0.189281 0.955284 O\n0.778236 0.565282 0.900259 O\n0.998370 0.330439 0.396287 O\n0.501630 0.330439 0.896287 O\n0.593171 0.909090 0.889614 O\n0.721764 0.565282 0.400259 O\n0.616501 0.312303 0.235574 O\n0.967258 0.877214 0.791024 O\n",
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"elements": [
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"Mo",
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],
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"volume_molar": 9.304661790873638,
"formula_full": "Ca4 Cu8 Mo8 O32",
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"updated_at": "2021-11-28T01:38:27.215000Z",
"spacegroup": 14
},
{
"id": "mp-34330",
"created_at": "2022-09-04T14:48:08.078257Z",
"structure_string": "Mg2 Al4 O8\n1.0\n5.023264 -2.874290 0.000000\n5.023264 2.874290 0.000000\n3.378608 0.000000 4.698908\nMg Al O\n2 4 8\ndirect\n0.622022 0.622022 0.622022 Mg\n0.998665 0.998665 0.998665 Mg\n0.996443 0.510427 0.996443 Al\n0.996443 0.996443 0.510427 Al\n0.510427 0.996443 0.996443 Al\n0.380290 0.380290 0.380290 Al\n0.752562 0.752562 0.212010 O\n0.752562 0.212010 0.752562 O\n0.212010 0.752562 0.752562 O\n0.760135 0.760135 0.760135 O\n0.245847 0.245847 0.245847 O\n0.770417 0.251089 0.251089 O\n0.251089 0.770417 0.251089 O\n0.251089 0.251089 0.770417 O\n",
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],
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"density": 3.4820556177342485,
"density_atomic": 0.10317738360278012,
"volume": 135.6886510506821,
"volume_molar": 5.836686829726639,
"formula_full": "Mg2 Al4 O8",
"formula_reduced": "MgAl2O4",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:38:30.536000Z",
"spacegroup": 160
},
{
"id": "mp-368",
"created_at": "2022-09-04T14:48:08.098369Z",
"structure_string": "P8 O12\n1.0\n8.487091 0.000000 0.000000\n0.000000 6.661166 0.000000\n0.000000 2.262076 6.818973\nP O\n8 12\ndirect\n0.924862 0.748526 0.134685 P\n0.424862 0.251474 0.865315 P\n0.075138 0.251474 0.865315 P\n0.575138 0.748526 0.134685 P\n0.250000 0.638519 0.640757 P\n0.750000 0.361481 0.359243 P\n0.250000 0.260357 0.504302 P\n0.750000 0.739643 0.495698 P\n0.250000 0.181233 0.970161 O\n0.750000 0.818767 0.029839 O\n0.900763 0.811256 0.339761 O\n0.400763 0.188744 0.660239 O\n0.099237 0.188744 0.660239 O\n0.599237 0.811256 0.339761 O\n0.900702 0.486537 0.222373 O\n0.400702 0.513463 0.777627 O\n0.750000 0.478796 0.532600 O\n0.250000 0.521204 0.467400 O\n0.599298 0.486537 0.222373 O\n0.099298 0.513463 0.777627 O\n",
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"elements": [
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],
"chemical_system": "O-P",
"density": 1.8943461776390607,
"density_atomic": 0.0518802319854329,
"volume": 385.5032877573806,
"volume_molar": 11.607775311588654,
"formula_full": "P8 O12",
"formula_reduced": "P2O3",
"formula_anonymous": "A2B3",
"energy": -141.89206516,
"energy_per_atom": -7.094603257999999,
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"updated_at": "2021-11-28T01:38:27.951000Z",
"spacegroup": 11
},
{
"id": "mp-1197423",
"created_at": "2022-09-04T14:48:08.103489Z",
"structure_string": "Ta4 Si8 H144 C48 N16 Cl4\n1.0\n14.179907 0.000000 0.000000\n0.000000 11.414466 0.000000\n-11.455276 0.000000 15.406889\nTa Si H C N Cl\n4 8 144 48 16 4\ndirect\n0.180064 0.293866 0.450974 Ta\n0.180064 0.206134 0.950974 Ta\n0.819936 0.706134 0.549026 Ta\n0.819936 0.793866 0.049026 Ta\n0.433784 0.198516 0.629962 Si\n0.433784 0.301484 0.129962 Si\n0.566216 0.801484 0.370038 Si\n0.566216 0.698516 0.870038 Si\n0.241533 0.019272 0.520180 Si\n0.241533 0.480728 0.020180 Si\n0.758467 0.980728 0.479820 Si\n0.758467 0.519272 0.979820 Si\n0.492268 0.324035 0.553340 H\n0.492268 0.175965 0.053340 H\n0.507732 0.675965 0.446660 H\n0.507732 0.824035 0.946660 H\n0.602944 0.315925 0.667042 H\n0.602944 0.184075 0.167042 H\n0.397056 0.684075 0.332958 H\n0.397056 0.815925 0.832958 H\n0.479748 0.409687 0.625048 H\n0.479748 0.090313 0.125048 H\n0.520252 0.590313 0.374952 H\n0.520252 0.909687 0.874952 H\n0.884551 0.173294 0.271605 H\n0.884551 0.326706 0.771605 H\n0.115449 0.826706 0.728395 H\n0.115449 0.673294 0.228395 H\n0.005818 0.172135 0.265894 H\n0.005818 0.327865 0.765894 H\n0.994182 0.827865 0.734106 H\n0.994182 0.672135 0.234106 H\n0.894300 0.281602 0.209448 H\n0.894300 0.218398 0.709448 H\n0.105700 0.718398 0.790552 H\n0.105700 0.781602 0.290552 H\n0.290933 0.146033 0.327778 H\n0.290933 0.353967 0.827778 H\n0.709067 0.853967 0.672222 H\n0.709067 0.646033 0.172222 H\n0.365670 0.149193 0.443179 H\n0.365670 0.350807 0.943179 H\n0.634330 0.850807 0.556821 H\n0.634330 0.649193 0.056821 H\n0.392345 0.259667 0.390371 H\n0.392345 0.240333 0.890371 H\n0.607655 0.740333 0.609629 H\n0.607655 0.759667 0.109629 H\n0.514882 0.993718 0.685319 H\n0.514882 0.506282 0.185319 H\n0.485118 0.006282 0.314681 H\n0.485118 0.493718 0.814681 H\n0.625016 0.103239 0.727969 H\n0.625016 0.396761 0.227969 H\n0.374984 0.896761 0.272031 H\n0.374984 0.603239 0.772031 H\n0.557063 0.050133 0.621009 H\n0.557063 0.449867 0.121009 H\n0.442937 0.949867 0.378991 H\n0.442937 0.550133 0.878991 H\n0.359925 0.306022 0.702629 H\n0.359925 0.193978 0.202629 H\n0.640075 0.693978 0.297371 H\n0.640075 0.806022 0.797371 H\n0.511043 0.266182 0.777560 H\n0.511043 0.233818 0.277560 H\n0.488957 0.733818 0.222440 H\n0.488957 0.766182 0.722440 H\n0.398879 0.160190 0.741842 H\n0.398879 0.339810 0.241842 H\n0.601121 0.839810 0.258158 H\n0.601121 0.660190 0.758158 H\n0.885288 0.439820 0.276553 H\n0.885288 0.060180 0.776553 H\n0.114712 0.560180 0.723447 H\n0.114712 0.939820 0.223447 H\n0.976068 0.455839 0.392012 H\n0.976068 0.044161 0.892012 H\n0.023932 0.544161 0.607988 H\n0.023932 0.955839 0.107988 H\n0.863146 0.348492 0.341106 H\n0.863146 0.151508 0.841106 H\n0.136854 0.651508 0.658894 H\n0.136854 0.848492 0.158894 H\n0.239321 0.386318 0.288655 H\n0.239321 0.113682 0.788655 H\n0.760679 0.613682 0.711345 H\n0.760679 0.886318 0.211345 H\n0.103539 0.393151 0.275440 H\n0.103539 0.106849 0.775440 H\n0.896461 0.606849 0.724560 H\n0.896461 0.893151 0.224560 H\n0.136905 0.270794 0.234788 H\n0.136905 0.229206 0.734788 H\n0.863095 0.729206 0.765212 H\n0.863095 0.770794 0.265212 H\n0.309980 0.933995 0.436815 H\n0.309980 0.566005 0.936815 H\n0.690020 0.066005 0.563185 H\n0.690020 0.433995 0.063185 H\n0.275581 0.824461 0.484110 H\n0.275581 0.675539 0.984110 H\n0.724419 0.175539 0.515890 H\n0.724419 0.324461 0.015890 H\n0.411934 0.899734 0.549038 H\n0.411934 0.600266 0.049038 H\n0.588066 0.100266 0.450962 H\n0.588066 0.399734 0.950962 H\n0.344733 0.962457 0.677511 H\n0.344733 0.537543 0.177511 H\n0.655267 0.037543 0.322489 H\n0.655267 0.462457 0.822489 H\n0.217823 0.876301 0.604827 H\n0.217823 0.623699 0.104827 H\n0.782177 0.123699 0.395173 H\n0.782177 0.376301 0.895173 H\n0.201991 0.020832 0.631078 H\n0.201991 0.479168 0.131078 H\n0.798009 0.979168 0.368922 H\n0.798009 0.520832 0.868922 H\n0.026993 0.072901 0.430463 H\n0.026993 0.427099 0.930463 H\n0.973007 0.927099 0.569537 H\n0.973007 0.572901 0.069537 H\n0.051420 0.921218 0.427030 H\n0.051420 0.578782 0.927030 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C\n0.492490 0.824545 0.883506 C\n0.946742 0.229166 0.269729 C\n0.946742 0.270834 0.769729 C\n0.053258 0.770834 0.730271 C\n0.053258 0.729166 0.230271 C\n0.324712 0.203021 0.384642 C\n0.324712 0.296979 0.884642 C\n0.675288 0.796979 0.615358 C\n0.675288 0.703021 0.115358 C\n0.540987 0.073175 0.668674 C\n0.540987 0.426825 0.168674 C\n0.459013 0.926825 0.331326 C\n0.459013 0.573175 0.831326 C\n0.424159 0.236133 0.721168 C\n0.424159 0.263867 0.221168 C\n0.575841 0.763867 0.278832 C\n0.575841 0.736133 0.778832 C\n0.931015 0.391935 0.338807 C\n0.931015 0.108065 0.838807 C\n0.068985 0.608065 0.661193 C\n0.068985 0.891935 0.161193 C\n0.173499 0.334253 0.288532 C\n0.173499 0.165747 0.788532 C\n0.826501 0.665747 0.711468 C\n0.826501 0.834253 0.211468 C\n0.318332 0.910274 0.495774 C\n0.318332 0.589726 0.995774 C\n0.681668 0.089726 0.504226 C\n0.681668 0.410274 0.004226 C\n0.253871 0.965901 0.618383 C\n0.253871 0.534099 0.118383 C\n0.746129 0.034099 0.381617 C\n0.746129 0.465901 0.881617 C\n0.081665 0.009806 0.426055 C\n0.081665 0.490194 0.926055 C\n0.918335 0.990194 0.573945 C\n0.918335 0.509806 0.073945 C\n0.299561 0.525030 0.459208 C\n0.299561 0.974970 0.959208 C\n0.700439 0.474970 0.540792 C\n0.700439 0.025030 0.040792 C\n0.215552 0.538517 0.534184 C\n0.215552 0.961483 0.034184 C\n0.784448 0.461483 0.465816 C\n0.784448 0.038517 0.965816 C\n0.229451 0.273450 0.371731 N\n0.229451 0.226550 0.871731 N\n0.770549 0.726550 0.628269 N\n0.770549 0.773450 0.128269 N\n0.011613 0.306430 0.344393 N\n0.011613 0.193570 0.844393 N\n0.988387 0.693570 0.655607 N\n0.988387 0.806430 0.155607 N\n0.238094 0.458219 0.485960 N\n0.238094 0.041781 0.985960 N\n0.761906 0.541781 0.514040 N\n0.761906 0.958219 0.014040 N\n0.294188 0.164508 0.532070 N\n0.294188 0.335492 0.032070 N\n0.705812 0.835492 0.467930 N\n0.705812 0.664508 0.967930 N\n0.099276 0.292424 0.536166 Cl\n0.099276 0.207576 0.036166 Cl\n0.900724 0.707576 0.463834 Cl\n0.900724 0.792424 0.963834 Cl\n",
"nsites": 224,
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"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Ta",
"density": 1.3557947870462188,
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"volume": 2493.698447994774,
"volume_molar": 6.704197797686638,
"formula_full": "Ta4 Si8 H144 C48 N16 Cl4",
"formula_reduced": "TaSi2H36C12N4Cl",
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"energy": -1218.7082119,
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"updated_at": "2021-11-28T01:38:26.109000Z",
"spacegroup": 14
},
{
"id": "mp-862312",
"created_at": "2022-09-04T14:48:08.046165Z",
"structure_string": "Li1 Be1 Pd2\n1.0\n0.000000 2.887111 2.887111\n2.887111 0.000000 2.887111\n2.887111 2.887111 0.000000\nLi Be Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Be\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
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],
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"density": 7.893538580801984,
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"formula_full": "Li1 Be1 Pd2",
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"updated_at": "2021-11-28T01:38:32.734000Z",
"spacegroup": 225
},
{
"id": "mp-1021900",
"created_at": "2022-09-04T14:48:08.049549Z",
"structure_string": "Mg6 Ni1 C1\n1.0\n5.958745 -1.313043 0.000000\n-4.116501 7.129989 0.000000\n0.000000 0.000000 3.775735\nMg Ni C\n6 1 1\ndirect\n0.788804 0.394564 0.250000 Mg\n0.788804 0.894240 0.250000 Mg\n0.270641 0.062373 0.750000 Mg\n0.270641 0.708269 0.750000 Mg\n0.917116 0.208558 0.750000 Mg\n0.679180 0.589590 0.750000 Mg\n0.284425 0.392212 0.250000 Ni\n0.000390 0.750195 0.250000 C\n",
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