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{
"id": "mp-765286",
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"structure_string": "Li2 Sn2 P8 O24\n1.0\n3.581139 8.194483 0.000000\n-3.581139 8.194483 0.000000\n0.000000 5.624881 7.802271\nLi Sn P O\n2 2 8 24\ndirect\n0.704234 0.295766 0.750000 Li\n0.295766 0.704234 0.250000 Li\n0.194112 0.805888 0.750000 Sn\n0.805888 0.194112 0.250000 Sn\n0.005537 0.705318 0.190900 P\n0.416087 0.309309 0.117763 P\n0.690691 0.583913 0.382237 P\n0.294682 0.994463 0.309100 P\n0.705318 0.005537 0.690900 P\n0.309309 0.416087 0.617763 P\n0.583913 0.690691 0.882237 P\n0.994463 0.294682 0.809100 P\n0.600644 0.169173 0.190075 O\n0.216891 0.473484 0.230445 O\n0.986120 0.760848 0.020328 O\n0.823824 0.670225 0.344503 O\n0.982508 0.155572 0.778005 O\n0.329775 0.176176 0.155497 O\n0.239152 0.013880 0.479672 O\n0.579119 0.553107 0.571121 O\n0.446893 0.420881 0.928879 O\n0.526516 0.783109 0.269555 O\n0.830827 0.399356 0.309925 O\n0.844428 0.017492 0.721995 O\n0.155572 0.982508 0.278005 O\n0.169173 0.600644 0.690075 O\n0.473484 0.216891 0.730445 O\n0.553107 0.579119 0.071121 O\n0.420881 0.446893 0.428879 O\n0.760848 0.986120 0.520328 O\n0.670225 0.823824 0.844503 O\n0.017492 0.844428 0.221995 O\n0.176176 0.329775 0.655497 O\n0.013880 0.239152 0.979672 O\n0.783109 0.526516 0.769555 O\n0.399356 0.830827 0.809925 O\n",
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"formula_full": "Li2 Sn2 P8 O24",
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"updated_at": "2021-11-28T01:35:46.599000Z",
"spacegroup": 15
},
{
"id": "mp-1111504",
"created_at": "2022-09-04T14:42:26.479882Z",
"structure_string": "Na3 Tm1 Cl6\n1.0\n0.000000 5.277775 5.277775\n5.277775 0.000000 5.277775\n5.277775 5.277775 0.000000\nNa Tm Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tm\n0.755401 0.244599 0.244599 Cl\n0.244599 0.244599 0.755401 Cl\n0.244599 0.755401 0.755401 Cl\n0.244599 0.755401 0.244599 Cl\n0.755401 0.244599 0.755401 Cl\n0.755401 0.755401 0.244599 Cl\n",
"nsites": 10,
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"elements": [
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"Tm",
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],
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"density": 2.5449450704544607,
"density_atomic": 0.03401084244601688,
"volume": 294.0238841737698,
"volume_molar": 17.70653217296378,
"formula_full": "Na3 Tm1 Cl6",
"formula_reduced": "Na3TmCl6",
"formula_anonymous": "AB3C6",
"energy": -41.9019256,
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"spacegroup": 225
},
{
"id": "mp-1097423",
"created_at": "2022-09-04T14:42:25.817978Z",
"structure_string": "Y2 Si1 Pd1\n1.0\n-5.243585 5.986765 8.433024\n5.243585 -5.986765 8.433024\n5.243585 5.986765 -8.433024\nY Si Pd\n2 1 1\ndirect\n0.000000 0.249115 0.249115 Y\n0.000000 0.750885 0.750885 Y\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
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"elements": [
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"Si",
"Pd"
],
"chemical_system": "Pd-Si-Y",
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"density_atomic": 0.0037774275221749212,
"volume": 1058.921707039644,
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"formula_full": "Y2 Si1 Pd1",
"formula_reduced": "Y2SiPd",
"formula_anonymous": "ABC2",
"energy": -16.302303939999998,
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"updated_at": "2021-11-28T01:35:46.402000Z",
"spacegroup": 71
},
{
"id": "mp-1199235",
"created_at": "2022-09-04T14:42:22.428354Z",
"structure_string": "La20 Ir12\n1.0\n11.412317 0.000000 0.000000\n0.000000 11.412317 0.000000\n0.000000 0.000000 6.691331\nLa Ir\n20 12\ndirect\n0.291507 0.089664 0.382863 La\n0.291507 0.910336 0.882863 La\n0.708493 0.089664 0.882863 La\n0.708493 0.910336 0.382863 La\n0.589664 0.791507 0.882863 La\n0.589664 0.208493 0.382863 La\n0.410336 0.791507 0.382863 La\n0.410336 0.208493 0.882863 La\n0.208493 0.410336 0.617137 La\n0.208493 0.589664 0.117137 La\n0.791507 0.410336 0.117137 La\n0.791507 0.589664 0.617137 La\n0.910336 0.708493 0.117137 La\n0.910336 0.291507 0.617137 La\n0.089664 0.708493 0.617137 La\n0.089664 0.291507 0.117137 La\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.846129 0.153871 0.250000 Ir\n0.846129 0.846129 0.750000 Ir\n0.153871 0.153871 0.750000 Ir\n0.153871 0.846129 0.250000 Ir\n0.653871 0.346129 0.750000 Ir\n0.653871 0.653871 0.250000 Ir\n0.346129 0.346129 0.250000 Ir\n0.346129 0.653871 0.750000 Ir\n0.500000 0.000000 0.113746 Ir\n0.500000 0.000000 0.613746 Ir\n0.000000 0.500000 0.886254 Ir\n0.000000 0.500000 0.386254 Ir\n",
"nsites": 32,
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"elements": [
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"Ir"
],
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"density": 9.688474702922635,
"density_atomic": 0.03671891260946174,
"volume": 871.485502317251,
"volume_molar": 16.4006511414181,
"formula_full": "La20 Ir12",
"formula_reduced": "La5Ir3",
"formula_anonymous": "A3B5",
"energy": -226.24864482,
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"updated_at": "2021-11-28T01:35:46.886000Z",
"spacegroup": 130
},
{
"id": "mp-1522804",
"created_at": "2022-09-04T14:42:27.395422Z",
"structure_string": "Ba2 Sr2 Sm2 Sb2 O12\n1.0\n6.028732 0.006091 0.013349\n0.009331 6.033923 -0.015282\n0.022770 -0.017978 8.519310\nBa Sr Sm Sb O\n2 2 2 2 12\ndirect\n0.996176 0.017125 0.249926 Ba\n0.003824 0.982875 0.750074 Ba\n0.504514 0.528308 0.252034 Sr\n0.495486 0.471692 0.747966 Sr\n0.500000 -0.000000 -0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.000000 0.500000 -0.000000 Sb\n0.500000 -0.000000 0.500000 Sb\n0.207980 0.241200 0.968878 O\n0.300678 0.733729 0.536784 O\n0.792020 0.758800 0.031122 O\n0.699322 0.266271 0.463216 O\n0.261483 0.703760 0.960743 O\n0.240331 0.207865 0.524238 O\n0.738517 0.296240 0.039257 O\n0.759669 0.792135 0.475762 O\n0.447890 0.969523 0.267030 O\n0.072738 0.499847 0.232411 O\n0.552110 0.030477 0.732970 O\n0.927262 0.500153 0.767589 O\n",
"nsites": 20,
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"elements": [
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"Sr",
"Sm",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Sm-Sr",
"density": 6.355586422219469,
"density_atomic": 0.06453649990907749,
"volume": 309.90214883325064,
"volume_molar": 9.331371810501524,
"formula_full": "Ba2 Sr2 Sm2 Sb2 O12",
"formula_reduced": "BaSrSmSbO6",
"formula_anonymous": "ABCDE6",
"energy": -145.02234596,
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"spacegroup": 2
},
{
"id": "mp-672986",
"created_at": "2022-09-04T14:42:27.592728Z",
"structure_string": "Sn4 P4 O16\n1.0\n10.399244 0.000000 0.000000\n0.000000 5.726796 0.000000\n0.000000 5.337113 6.883382\nSn P O\n4 4 16\ndirect\n0.661197 0.788390 0.504120 Sn\n0.838803 0.788390 0.004120 Sn\n0.161197 0.211610 0.995880 Sn\n0.338803 0.211610 0.495880 Sn\n0.917858 0.911645 0.255134 P\n0.082142 0.088355 0.744866 P\n0.417858 0.088355 0.244866 P\n0.582142 0.911645 0.755134 P\n0.876795 0.129992 0.033679 O\n0.885551 0.601093 0.310725 O\n0.385551 0.398907 0.189275 O\n0.156646 0.038778 0.611882 O\n0.114449 0.398907 0.689275 O\n0.063175 0.966818 0.265497 O\n0.614449 0.601093 0.810725 O\n0.656646 0.961222 0.888118 O\n0.376795 0.870008 0.466321 O\n0.563175 0.033182 0.234503 O\n0.123205 0.870008 0.966321 O\n0.623205 0.129992 0.533679 O\n0.843354 0.961222 0.388118 O\n0.436825 0.966818 0.765497 O\n0.936825 0.033182 0.734503 O\n0.343354 0.038778 0.111882 O\n",
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],
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"density": 3.4622655856406173,
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"formula_full": "Sn4 P4 O16",
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"spacegroup": 14
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{
"id": "mp-1210654",
"created_at": "2022-09-04T14:42:22.448812Z",
"structure_string": "Na15 Ca12 Si18 O54\n1.0\n5.324563 -9.222413 0.000000\n5.324563 9.222413 0.000000\n0.000000 0.000000 13.377042\nNa Ca Si O\n15 12 18 54\ndirect\n0.192250 0.488432 0.830913 Na\n0.296182 0.807750 0.497580 Na\n0.511568 0.703818 0.164247 Na\n0.997689 0.666820 0.401055 Na\n0.669131 0.002311 0.067722 Na\n0.333180 0.330869 0.734389 Na\n0.482514 0.651110 0.664370 Na\n0.168596 0.517486 0.331037 Na\n0.348890 0.831404 0.997704 Na\n0.817022 0.837159 0.990260 Na\n0.020137 0.182978 0.656927 Na\n0.162841 0.979863 0.323593 Na\n0.841610 0.308765 0.994422 Na\n0.467155 0.158390 0.661089 Na\n0.691235 0.532845 0.327755 Na\n0.848847 0.342416 0.488893 Ca\n0.493569 0.151153 0.155559 Ca\n0.657584 0.506431 0.822226 Ca\n0.832993 0.851490 0.479998 Ca\n0.018497 0.167007 0.146665 Ca\n0.148510 0.981503 0.813331 Ca\n0.648600 0.002127 0.575976 Ca\n0.353527 0.351400 0.242643 Ca\n0.997873 0.646473 0.909310 Ca\n0.977009 0.643160 0.651627 Ca\n0.666151 0.022991 0.318294 Ca\n0.356840 0.333849 0.984961 Ca\n0.819406 0.288430 0.762833 Si\n0.469025 0.180594 0.429500 Si\n0.711570 0.530975 0.096166 Si\n0.490589 0.653741 0.428539 Si\n0.163152 0.509411 0.095205 Si\n0.346259 0.836848 0.761872 Si\n0.516782 0.705450 0.891579 Si\n0.188668 0.483218 0.558245 Si\n0.294550 0.811332 0.224912 Si\n0.517489 0.138945 0.882524 Si\n0.621456 0.482511 0.549191 Si\n0.861055 0.378544 0.215857 Si\n0.987863 0.156412 0.883908 Si\n0.168549 0.012137 0.550575 Si\n0.843588 0.831451 0.217241 Si\n0.815287 0.854598 0.752155 Si\n0.039311 0.184713 0.418822 Si\n0.145402 0.960689 0.085489 Si\n0.863369 0.105283 0.433754 O\n0.241914 0.136631 0.100421 O\n0.894717 0.758086 0.767088 O\n0.667450 0.173697 0.821869 O\n0.506247 0.332550 0.488536 O\n0.826303 0.493753 0.155202 O\n0.777734 0.939525 0.209182 O\n0.161791 0.222266 0.875848 O\n0.060475 0.838209 0.542515 O\n0.584539 0.830713 0.436074 O\n0.246173 0.415461 0.102741 O\n0.169287 0.753827 0.769408 O\n0.554658 0.777729 0.000304 O\n0.223071 0.445342 0.666970 O\n0.222271 0.776929 0.333637 O\n0.812202 0.231433 0.648281 O\n0.419231 0.187798 0.314948 O\n0.768567 0.580769 0.981614 O\n0.928495 0.008901 0.810501 O\n0.080406 0.071505 0.477168 O\n0.991099 0.919594 0.143835 O\n0.399655 0.744105 0.834193 O\n0.344449 0.600345 0.500860 O\n0.255895 0.655551 0.167527 O\n0.788358 0.523623 0.527864 O\n0.735265 0.211642 0.194531 O\n0.476377 0.264735 0.861198 O\n0.779204 0.891632 0.641606 O\n0.112428 0.220796 0.308272 O\n0.108368 0.887572 0.974939 O\n0.948644 0.271427 0.824896 O\n0.322783 0.051356 0.491563 O\n0.728573 0.677217 0.158229 O\n0.451517 0.531932 0.878859 O\n0.080415 0.548483 0.545526 O\n0.468068 0.919585 0.212192 O\n0.521211 0.089663 0.996485 O\n0.568453 0.478789 0.663152 O\n0.910337 0.431547 0.329818 O\n0.607273 0.613287 0.486346 O\n0.006014 0.392727 0.153013 O\n0.386713 0.993986 0.819679 O\n0.427881 0.870084 0.654618 O\n0.442203 0.572119 0.321285 O\n0.129916 0.557797 0.987951 O\n0.909357 0.113703 0.992150 O\n0.204346 0.090643 0.658817 O\n0.886297 0.795654 0.325483 O\n0.857779 0.455994 0.782117 O\n0.598215 0.142221 0.448784 O\n0.544006 0.401785 0.115450 O\n0.665506 0.773033 0.819648 O\n0.107527 0.334494 0.486314 O\n0.226967 0.892473 0.152981 O\n",
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"formula_full": "Na15 Ca12 Si18 O54",
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{
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"structure_string": "Ho1 Co6 Ge6\n1.0\n5.085217 0.000000 0.000000\n-2.542609 4.403927 0.000000\n0.000000 0.000000 7.866482\nHo Co Ge\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.749438 Co\n0.500000 0.000000 0.749438 Co\n0.000000 0.500000 0.749438 Co\n0.500000 0.500000 0.250562 Co\n0.500000 0.000000 0.250562 Co\n0.000000 0.500000 0.250562 Co\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.500000 Ge\n0.333333 0.666667 0.500000 Ge\n0.000000 0.000000 0.655557 Ge\n0.000000 0.000000 0.344443 Ge\n",
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{
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