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{
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{
"id": "mp-1206112",
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{
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"formula_full": "Mg6 Sn12 O24",
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{
"id": "mp-27467",
"created_at": "2022-09-04T14:39:10.450286Z",
"structure_string": "Ta24 S4\n1.0\n2.658410 7.120769 0.000000\n-2.658410 7.120769 0.000000\n0.000000 7.016025 13.136951\nTa S\n24 4\ndirect\n0.680076 0.998149 0.545984 Ta\n0.001851 0.319924 0.954016 Ta\n0.319924 0.001851 0.454016 Ta\n0.998149 0.680076 0.045984 Ta\n0.273788 0.599364 0.594418 Ta\n0.400636 0.726212 0.905582 Ta\n0.726212 0.400636 0.405582 Ta\n0.599364 0.273788 0.094418 Ta\n0.889540 0.181849 0.826302 Ta\n0.818151 0.110460 0.673698 Ta\n0.110460 0.818151 0.173698 Ta\n0.181849 0.889540 0.326302 Ta\n0.063495 0.358106 0.603064 Ta\n0.641894 0.936505 0.896936 Ta\n0.936505 0.641894 0.396936 Ta\n0.358106 0.063495 0.103064 Ta\n0.424635 0.787289 0.682786 Ta\n0.212711 0.575365 0.817214 Ta\n0.575365 0.212711 0.317214 Ta\n0.787289 0.424635 0.182786 Ta\n0.654584 0.840597 0.248287 Ta\n0.159403 0.345416 0.251713 Ta\n0.345416 0.159403 0.751713 Ta\n0.840597 0.654584 0.748287 Ta\n0.306561 0.475541 0.456430 S\n0.524459 0.693439 0.043570 S\n0.693439 0.524459 0.543570 S\n0.475541 0.306561 0.956430 S\n",
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{
"id": "mp-675710",
"created_at": "2022-09-04T14:39:10.454200Z",
"structure_string": "K4 U4 O14\n1.0\n-6.946491 0.000000 0.000000\n1.143304 7.096578 0.000000\n-0.023591 -2.246953 -7.690688\nK U O\n4 4 14\ndirect\n0.242868 0.477863 0.620607 K\n0.262534 0.490874 0.122235 K\n0.757132 0.522137 0.379393 K\n0.737466 0.509126 0.877765 K\n0.029853 0.992264 0.246665 U\n0.970147 0.007736 0.753335 U\n0.500000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.060881 0.266230 0.314414 O\n0.191133 0.025920 0.556443 O\n0.011999 0.282686 0.822335 O\n0.191439 0.024307 0.957392 O\n0.557871 0.278416 0.088581 O\n0.442129 0.721584 0.911419 O\n0.365814 0.974966 0.243502 O\n0.558860 0.277399 0.549665 O\n0.441140 0.722601 0.450335 O\n0.808867 0.974080 0.443557 O\n0.634186 0.025034 0.756498 O\n0.939119 0.733770 0.685586 O\n0.808561 0.975693 0.042608 O\n0.988001 0.717314 0.177665 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "K4 U4 O14",
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},
{
"id": "mp-1388089",
"created_at": "2022-09-04T14:39:09.064598Z",
"structure_string": "Mg2 Sn2 F10\n1.0\n3.287266 4.544963 0.000000\n-3.287266 4.544963 0.000000\n0.000000 3.702012 7.258232\nMg Sn F\n2 2 10\ndirect\n0.512323 0.487677 0.750000 Mg\n0.487677 0.512323 0.250000 Mg\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.141908 0.858092 0.250000 F\n0.858092 0.141908 0.750000 F\n0.703309 0.775657 0.140044 F\n0.224343 0.296691 0.359956 F\n0.674173 0.293474 0.439986 F\n0.706526 0.325827 0.060014 F\n0.325827 0.706526 0.560014 F\n0.293474 0.674173 0.939986 F\n0.775657 0.703309 0.640044 F\n0.296691 0.224343 0.859956 F\n",
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{
"id": "mp-1246083",
"created_at": "2022-09-04T14:39:11.266221Z",
"structure_string": "Co6 Pb6 N10\n1.0\n5.792697 -0.081517 0.155890\n-0.769088 7.479486 0.209206\n-1.769261 -2.765664 7.384854\nCo Pb N\n6 6 10\ndirect\n0.910090 0.313730 0.974981 Co\n0.089910 0.686270 0.025019 Co\n0.674579 0.983645 0.592866 Co\n0.325421 0.016355 0.407134 Co\n0.121224 0.928762 0.732865 Co\n0.878776 0.071238 0.267135 Co\n0.765311 0.451157 0.577720 Pb\n0.234689 0.548843 0.422280 Pb\n0.639467 0.826611 0.880156 Pb\n0.360533 0.173389 0.119844 Pb\n0.705125 0.668150 0.250566 Pb\n0.294875 0.331850 0.749434 Pb\n0.938496 0.137606 0.770899 N\n0.061504 0.862394 0.229101 N\n0.835648 0.781258 0.594135 N\n0.164352 0.218742 0.405865 N\n0.808277 0.515589 0.893048 N\n0.191723 0.484411 0.106952 N\n0.364399 0.977830 0.626243 N\n0.635601 0.022170 0.373757 N\n0.198148 0.813654 0.896220 N\n0.801852 0.186346 0.103780 N\n",
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{
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"structure_string": "Sr1 Sb2 Pd2\n1.0\n-2.346007 2.346007 5.537326\n2.346007 -2.346007 5.537326\n2.346007 2.346007 -5.537326\nSr Sb Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.367919 0.367919 0.000000 Sb\n0.632081 0.632081 0.000000 Sb\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
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{
"id": "mp-1103049",
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"structure_string": "Tm4 Ga4 Pt4\n1.0\n4.423719 0.000000 0.000000\n0.000000 6.812993 0.000000\n0.000000 0.000000 7.667935\nTm Ga Pt\n4 4 4\ndirect\n0.250000 0.985749 0.302223 Tm\n0.250000 0.485749 0.197777 Tm\n0.750000 0.014251 0.697777 Tm\n0.750000 0.514251 0.802223 Tm\n0.250000 0.327020 0.573625 Ga\n0.250000 0.827020 0.926375 Ga\n0.750000 0.672980 0.426375 Ga\n0.750000 0.172980 0.073625 Ga\n0.250000 0.225831 0.900557 Pt\n0.250000 0.725831 0.599443 Pt\n0.750000 0.774169 0.099443 Pt\n0.750000 0.274169 0.400557 Pt\n",
"nsites": 12,
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"volume": 231.1021031230272,
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"formula_full": "Tm4 Ga4 Pt4",
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{
"id": "mp-1245367",
"created_at": "2022-09-04T14:39:09.448556Z",
"structure_string": "Na16 Mo16 N32\n1.0\n5.656099 0.000000 0.000000\n0.000000 11.244832 0.000000\n0.000000 0.000000 15.519688\nNa Mo N\n16 16 32\ndirect\n0.279274 0.999499 0.443731 Na\n0.779274 0.500501 0.556269 Na\n0.720726 0.499499 0.056269 Na\n0.220726 0.000501 0.943731 Na\n0.720726 0.000501 0.556269 Na\n0.220726 0.499499 0.443731 Na\n0.279274 0.500501 0.943731 Na\n0.779274 0.999499 0.056269 Na\n0.234551 0.277245 0.314226 Na\n0.734551 0.222755 0.685774 Na\n0.765449 0.777245 0.185774 Na\n0.265449 0.722755 0.814226 Na\n0.765449 0.722755 0.685774 Na\n0.265449 0.777245 0.314226 Na\n0.234551 0.222755 0.814226 Na\n0.734551 0.277245 0.185774 Na\n0.787782 0.020690 0.308488 Mo\n0.287782 0.479310 0.691512 Mo\n0.212218 0.520690 0.191512 Mo\n0.712218 0.979310 0.808488 Mo\n0.212218 0.979310 0.691512 Mo\n0.712218 0.520690 0.308488 Mo\n0.787782 0.479310 0.808488 Mo\n0.287782 0.020690 0.191512 Mo\n0.727324 0.271612 0.432136 Mo\n0.227324 0.228388 0.567864 Mo\n0.272676 0.771612 0.067864 Mo\n0.772676 0.728388 0.932136 Mo\n0.272676 0.728388 0.567864 Mo\n0.772676 0.771612 0.432136 Mo\n0.727324 0.228388 0.932136 Mo\n0.227324 0.271612 0.067864 Mo\n0.997547 0.311385 0.503349 N\n0.497547 0.188615 0.496651 N\n0.002453 0.811385 0.996651 N\n0.502453 0.688615 0.003349 N\n0.002453 0.688615 0.496651 N\n0.502453 0.811385 0.503349 N\n0.997547 0.188615 0.003349 N\n0.497547 0.311385 0.996651 N\n0.592988 0.418399 0.397226 N\n0.092988 0.081601 0.602774 N\n0.407012 0.918399 0.102774 N\n0.907012 0.581601 0.897226 N\n0.407012 0.581601 0.602774 N\n0.907012 0.918399 0.397226 N\n0.592988 0.081601 0.897226 N\n0.092988 0.418399 0.102774 N\n0.834633 0.185602 0.333408 N\n0.334633 0.314398 0.666592 N\n0.165367 0.685602 0.166592 N\n0.665367 0.814398 0.833408 N\n0.165367 0.814398 0.666592 N\n0.665367 0.685602 0.333408 N\n0.834633 0.314398 0.833408 N\n0.334633 0.185602 0.166592 N\n0.541547 0.488903 0.204753 N\n0.041547 0.011097 0.795247 N\n0.458453 0.988903 0.295247 N\n0.958453 0.511097 0.704753 N\n0.458453 0.511097 0.795247 N\n0.958453 0.988903 0.204753 N\n0.541547 0.011097 0.704753 N\n0.041547 0.488903 0.295247 N\n",
"nsites": 64,
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"formula_full": "Na16 Mo16 N32",
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{
"id": "mp-561057",
"created_at": "2022-09-04T14:39:11.299175Z",
"structure_string": "Sb8 P16 O56\n1.0\n8.163915 0.000000 0.000000\n0.000000 8.183997 0.000000\n0.000000 0.000000 16.473882\nSb P O\n8 16 56\ndirect\n0.482875 0.748100 0.378211 Sb\n0.483446 0.225666 0.131945 Sb\n0.017125 0.248100 0.878211 Sb\n0.517125 0.248100 0.621789 Sb\n0.516554 0.725666 0.868055 Sb\n0.982875 0.748100 0.121789 Sb\n0.016554 0.725666 0.631945 Sb\n0.983446 0.225666 0.368055 Sb\n0.574169 0.365836 0.429810 P\n0.123371 0.344358 0.591809 P\n0.607870 0.623496 0.187225 P\n0.888622 0.129155 0.172014 P\n0.074169 0.365836 0.070190 P\n0.392130 0.123496 0.812775 P\n0.107870 0.623496 0.312775 P\n0.892130 0.123496 0.687225 P\n0.876629 0.844358 0.408191 P\n0.111378 0.629155 0.827986 P\n0.611378 0.629155 0.672014 P\n0.425831 0.865836 0.570190 P\n0.925831 0.865836 0.929810 P\n0.623371 0.344358 0.908191 P\n0.376629 0.844358 0.091809 P\n0.388622 0.129155 0.327986 P\n0.220893 0.361899 0.124219 O\n0.007947 0.468653 0.827112 O\n0.945366 0.223465 0.090714 O\n0.445366 0.223465 0.409286 O\n0.554634 0.723465 0.590714 O\n0.292261 0.595217 0.837959 O\n0.967855 0.524561 0.073788 O\n0.076854 0.648218 0.220872 O\n0.720893 0.361899 0.375781 O\n0.707739 0.095217 0.162041 O\n0.744601 0.233101 0.663992 O\n0.200143 0.775874 0.071490 O\n0.279107 0.861899 0.624219 O\n0.969170 0.875081 0.484497 O\n0.880174 0.834646 0.020407 O\n0.119826 0.334646 0.979593 O\n0.530830 0.375081 0.984497 O\n0.030830 0.375081 0.515503 O\n0.779107 0.861899 0.875781 O\n0.255399 0.733101 0.336008 O\n0.992053 0.968653 0.172888 O\n0.755399 0.733101 0.163992 O\n0.048594 0.187367 0.640841 O\n0.054634 0.723465 0.909286 O\n0.132605 0.446215 0.332879 O\n0.938979 0.237682 0.242901 O\n0.923146 0.148218 0.779128 O\n0.423146 0.148218 0.720872 O\n0.532145 0.024561 0.573788 O\n0.951406 0.687367 0.359159 O\n0.619826 0.334646 0.520407 O\n0.867395 0.946215 0.667121 O\n0.467855 0.524561 0.426212 O\n0.799857 0.275874 0.928510 O\n0.451406 0.687367 0.140841 O\n0.492053 0.968653 0.327112 O\n0.700143 0.775874 0.428510 O\n0.299857 0.275874 0.571490 O\n0.438979 0.237682 0.257099 O\n0.380174 0.834646 0.479593 O\n0.561021 0.737682 0.742901 O\n0.207739 0.095217 0.337959 O\n0.134670 0.484410 0.652881 O\n0.634670 0.484410 0.847119 O\n0.367395 0.946215 0.832879 O\n0.061021 0.737682 0.757099 O\n0.244601 0.233101 0.836008 O\n0.507947 0.468653 0.672888 O\n0.032145 0.024561 0.926212 O\n0.365330 0.984410 0.152881 O\n0.792261 0.595217 0.662041 O\n0.548594 0.187367 0.859159 O\n0.469170 0.875081 0.015503 O\n0.632605 0.446215 0.167121 O\n0.576854 0.648218 0.279128 O\n0.865330 0.984410 0.347119 O\n",
"nsites": 80,
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"elements": [
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"P",
"O"
],
"chemical_system": "O-P-Sb",
"density": 3.5689084226174024,
"density_atomic": 0.07268254072104682,
"volume": 1100.6769879858402,
"volume_molar": 8.285539691179448,
"formula_full": "Sb8 P16 O56",
"formula_reduced": "SbP2O7",
"formula_anonymous": "AB2C7",
"energy": -587.7396579,
"energy_per_atom": -7.34674572375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.2676579,
"band_gap": 1.9851000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.736000Z",
"spacegroup": 33
},
{
"id": "mp-1080579",
"created_at": "2022-09-04T14:39:09.456082Z",
"structure_string": "Nd2 Cd4 Pd2\n1.0\n2.152576 -5.098559 0.000000\n2.152576 5.098559 0.000000\n0.000000 0.000000 8.462938\nNd Cd Pd\n2 4 2\ndirect\n0.934841 0.065159 0.250000 Nd\n0.065159 0.934841 0.750000 Nd\n0.643797 0.356203 0.450980 Cd\n0.356203 0.643797 0.549020 Cd\n0.643797 0.356203 0.049020 Cd\n0.356203 0.643797 0.950980 Cd\n0.223551 0.776449 0.250000 Pd\n0.776449 0.223551 0.750000 Pd\n",
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"elements": [
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],
"chemical_system": "Cd-Nd-Pd",
"density": 8.500762890380871,
"density_atomic": 0.04306583667248462,
"volume": 185.76209399668565,
"volume_molar": 13.9835684740049,
"formula_full": "Nd2 Cd4 Pd2",
"formula_reduced": "NdCd2Pd",
"formula_anonymous": "ABC2",
"energy": -27.98794535,
"energy_per_atom": -3.49849316875,
"energy_above_hull": null,
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"energy_uncorrected": -27.98794535,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:26.835000Z",
"spacegroup": 63
},
{
"id": "mp-1119334",
"created_at": "2022-09-04T14:39:12.092337Z",
"structure_string": "W2 Br4 O4\n1.0\n3.851512 0.000000 0.000000\n0.000000 7.701302 0.000000\n0.000000 0.000000 9.006579\nW Br O\n2 4 4\ndirect\n0.006608 0.750000 0.000000 W\n0.993392 0.250000 0.000000 W\n0.997195 0.750000 0.722377 Br\n0.997195 0.750000 0.277623 Br\n0.002805 0.250000 0.722377 Br\n0.002805 0.250000 0.277623 Br\n0.501099 0.750000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.498901 0.250000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Br-O-W",
"density": 4.66985627559466,
"density_atomic": 0.03743214614142719,
"volume": 267.1500576594705,
"volume_molar": 16.088152512674476,
"formula_full": "W2 Br4 O4",
"formula_reduced": "W(BrO)2",
"formula_anonymous": "AB2C2",
"energy": -67.65773531,
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"updated_at": "2021-11-28T01:34:33.234000Z",
"spacegroup": 51
}
]
}