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{
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"results": [
{
"id": "mp-30232",
"created_at": "2022-09-04T14:41:13.061085Z",
"structure_string": "Tb12 Si4 Br12\n1.0\n-5.832973 5.832973 5.832973\n5.832973 -5.832973 5.832973\n5.832973 5.832973 -5.832973\nTb Si Br\n12 4 12\ndirect\n0.262581 0.012581 0.025163 Tb\n0.025163 0.262581 0.012581 Tb\n0.487419 0.750000 0.012581 Tb\n0.750000 0.237419 0.262581 Tb\n0.012581 0.025163 0.262581 Tb\n0.012581 0.487419 0.750000 Tb\n0.237419 0.262581 0.750000 Tb\n0.262581 0.750000 0.237419 Tb\n0.237419 0.474837 0.487419 Tb\n0.474837 0.487419 0.237419 Tb\n0.750000 0.012581 0.487419 Tb\n0.487419 0.237419 0.474837 Tb\n0.000000 0.250000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.500000 0.000000 0.250000 Si\n0.250000 0.250000 0.250000 Si\n0.754626 0.745374 0.250000 Br\n0.504626 0.250000 0.995374 Br\n0.250000 0.995374 0.504626 Br\n0.509251 0.504626 0.754626 Br\n0.995374 0.990749 0.745374 Br\n0.745374 0.995374 0.990749 Br\n0.504626 0.754626 0.509251 Br\n0.754626 0.509251 0.504626 Br\n0.995374 0.504626 0.250000 Br\n0.990749 0.745374 0.995374 Br\n0.250000 0.754626 0.745374 Br\n0.745374 0.250000 0.754626 Br\n",
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"formula_full": "Tb12 Si4 Br12",
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"spacegroup": 214
},
{
"id": "mp-1245178",
"created_at": "2022-09-04T14:41:13.065784Z",
"structure_string": "Sn30 O60\n1.0\n10.984510 0.390215 0.043491\n0.373686 10.698611 -0.146084\n0.028504 -0.162438 10.506231\nSn O\n30 60\ndirect\n0.839012 0.132087 0.166300 Sn\n0.404617 0.530593 0.858264 Sn\n0.942010 0.875264 0.692459 Sn\n0.506774 0.797042 0.767347 Sn\n0.085826 0.587751 0.890415 Sn\n0.829390 0.587613 0.740238 Sn\n0.418060 0.260335 0.698044 Sn\n0.583870 0.293040 0.053752 Sn\n0.084960 0.596642 0.499620 Sn\n0.431578 0.024889 0.288090 Sn\n0.747689 0.542498 0.023610 Sn\n0.185962 0.571093 0.180024 Sn\n0.339707 0.815365 0.024577 Sn\n0.662888 0.869625 0.045677 Sn\n0.428551 0.556925 0.501649 Sn\n0.241753 0.288495 0.964294 Sn\n0.012811 0.872251 0.997971 Sn\n0.131581 0.341763 0.659677 Sn\n0.896652 0.700745 0.231596 Sn\n0.696277 0.876776 0.490152 Sn\n0.127415 0.067849 0.219559 Sn\n0.300994 0.323897 0.354792 Sn\n0.961116 0.139980 0.858263 Sn\n0.509910 0.609972 0.227211 Sn\n0.238012 0.030764 0.755608 Sn\n0.217398 0.855216 0.471982 Sn\n0.958779 0.104446 0.492069 Sn\n0.607120 0.233352 0.414532 Sn\n0.687922 0.289357 0.770756 Sn\n0.830746 0.391185 0.476334 Sn\n0.730212 0.364115 0.949329 O\n0.254518 0.652111 0.893224 O\n0.439921 0.630458 0.684811 O\n0.402626 0.380670 0.004468 O\n0.695143 0.257463 0.212231 O\n0.540576 0.665132 0.406369 O\n0.262780 0.663339 0.475128 O\n0.933238 0.208702 0.032847 O\n0.554124 0.860049 0.597745 O\n0.392014 0.487892 0.313859 O\n0.344750 0.158321 0.848664 O\n0.886362 0.965077 0.866231 O\n0.585289 0.187048 0.891301 O\n0.065738 0.780789 0.565719 O\n0.306785 0.918381 0.618153 O\n0.913281 0.532864 0.902997 O\n0.356443 0.898189 0.853526 O\n0.196282 0.432984 0.509538 O\n0.069194 0.674104 0.315364 O\n0.043643 0.529587 0.693709 O\n0.228376 0.180034 0.112963 O\n0.341134 0.878207 0.334283 O\n0.046234 0.036566 0.661477 O\n0.772293 0.431329 0.659816 O\n0.850802 0.531707 0.180723 O\n0.686685 0.619102 0.858084 O\n0.973921 0.174490 0.300162 O\n0.186052 0.898515 0.104021 O\n0.911764 0.549312 0.456234 O\n0.651719 0.415498 0.424697 O\n0.281614 0.403012 0.775899 O\n0.792356 0.205213 0.452586 O\n0.063702 0.684667 0.073028 O\n0.466438 0.219323 0.275343 O\n0.257721 0.188403 0.622895 O\n0.591418 0.477417 0.114511 O\n0.641126 0.704479 0.134663 O\n0.631968 0.886101 0.862577 O\n0.471142 0.923321 0.118195 O\n0.476118 0.691807 0.935620 O\n0.114940 0.021299 0.899782 O\n0.696335 0.035770 0.114240 O\n0.843431 0.193452 0.726855 O\n0.970333 0.978690 0.155915 O\n0.997384 0.286648 0.539752 O\n0.839814 0.972447 0.554286 O\n0.155453 0.457773 0.016218 O\n0.816858 0.746704 0.645100 O\n0.087664 0.977126 0.394186 O\n0.523806 0.404838 0.760042 O\n0.027821 0.764686 0.832044 O\n0.090109 0.272330 0.832571 O\n0.161372 0.411565 0.263875 O\n0.339659 0.667163 0.152447 O\n0.422727 0.354119 0.513236 O\n0.784227 0.818345 0.334507 O\n0.264685 0.133680 0.350795 O\n0.846585 0.788303 0.062249 O\n0.585606 0.196746 0.619580 O\n0.590519 0.029671 0.394373 O\n",
"nsites": 90,
"nelements": 2,
"elements": [
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],
"chemical_system": "O-Sn",
"density": 6.089633065452924,
"density_atomic": 0.07300030424815489,
"volume": 1232.8715739876493,
"volume_molar": 8.249473508395974,
"formula_full": "Sn30 O60",
"formula_reduced": "SnO2",
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"energy": -582.16011513,
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"energy_uncorrected": -540.94011513,
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"updated_at": "2021-11-28T01:35:25.126000Z",
"spacegroup": 1
},
{
"id": "mp-2482",
"created_at": "2022-09-04T14:41:13.067696Z",
"structure_string": "Ca1 C2\n1.0\n-1.943269 1.943269 3.201461\n1.943269 -1.943269 3.201461\n1.943269 1.943269 -3.201461\nCa C\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.598597 0.598597 0.000000 C\n0.401403 0.401403 0.000000 C\n",
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"elements": [
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"density": 2.201045445108423,
"density_atomic": 0.06203648783380385,
"volume": 48.358637065931575,
"volume_molar": 9.707417312426443,
"formula_full": "Ca1 C2",
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"updated_at": "2021-11-28T01:35:14.023000Z",
"spacegroup": 139
},
{
"id": "mp-1195442",
"created_at": "2022-09-04T14:41:13.069758Z",
"structure_string": "Tl4 H4 C8 O16\n1.0\n6.640601 0.000000 0.000000\n0.000000 6.497663 0.000000\n0.000000 0.938197 10.407422\nTl H C O\n4 4 8 16\ndirect\n0.044959 0.062946 0.191873 Tl\n0.544959 0.437054 0.808127 Tl\n0.955041 0.937054 0.808127 Tl\n0.455041 0.562946 0.191873 Tl\n0.069242 0.443681 0.698458 H\n0.569242 0.056319 0.301542 H\n0.930758 0.556319 0.301542 H\n0.430758 0.943681 0.698458 H\n0.083976 0.416991 0.509214 C\n0.583976 0.083009 0.490786 C\n0.916024 0.583009 0.490786 C\n0.416024 0.916991 0.509214 C\n0.954311 0.555155 0.056845 C\n0.454311 0.944845 0.943155 C\n0.045689 0.444845 0.943155 C\n0.545689 0.055155 0.056845 C\n0.144070 0.370280 0.628922 O\n0.644070 0.129720 0.371078 O\n0.855930 0.629720 0.371078 O\n0.355930 0.870280 0.628922 O\n0.154757 0.335984 0.417925 O\n0.654757 0.164016 0.582075 O\n0.845243 0.664016 0.582075 O\n0.345243 0.835984 0.417925 O\n0.013770 0.486254 0.169075 O\n0.513770 0.013746 0.830925 O\n0.986230 0.513746 0.830925 O\n0.486230 0.986254 0.169075 O\n0.831823 0.701543 0.031366 O\n0.331823 0.798457 0.968634 O\n0.168177 0.298457 0.968634 O\n0.668177 0.201543 0.031366 O\n",
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"volume": 449.06347645221285,
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"formula_full": "Tl4 H4 C8 O16",
"formula_reduced": "TlH(CO2)2",
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"updated_at": "2021-11-28T01:35:13.866000Z",
"spacegroup": 14
},
{
"id": "mp-1220780",
"created_at": "2022-09-04T14:41:16.602724Z",
"structure_string": "Na1 La1 Nb4 O12\n1.0\n-2.816320 2.816320 8.034535\n2.816320 -2.816320 8.034535\n2.816320 2.816320 -8.034535\nNa La Nb O\n1 1 4 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 La\n0.629150 0.129150 0.500000 Nb\n0.129150 0.629150 0.500000 Nb\n0.870850 0.370850 0.500000 Nb\n0.370850 0.870850 0.500000 Nb\n0.357275 0.870708 0.000000 O\n0.870708 0.357275 0.000000 O\n0.642725 0.129292 0.000000 O\n0.129292 0.642725 0.000000 O\n0.870708 0.870708 0.513432 O\n0.357275 0.357275 0.486568 O\n0.129292 0.129292 0.486568 O\n0.642725 0.642725 0.513432 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"volume": 254.90874624021916,
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"formula_full": "Na1 La1 Nb4 O12",
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{
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"structure_string": "Na2 Ho2 O4\n1.0\n-2.304823 2.304823 5.163457\n2.304823 -2.304823 5.163457\n2.304823 2.304823 -5.163457\nNa Ho O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Na\n0.500000 0.500000 0.000000 Ho\n0.250000 0.750000 0.500000 Ho\n0.471496 0.971496 0.500000 O\n0.278504 0.278504 0.000000 O\n0.721496 0.721496 0.000000 O\n0.028504 0.528504 0.500000 O\n",
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{
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"structure_string": "La1 In1 Au2\n1.0\n0.000000 3.625769 3.625769\n3.625769 0.000000 3.625769\n3.625769 3.625769 0.000000\nLa In Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
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{
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"created_at": "2022-09-04T14:41:07.300147Z",
"structure_string": "Ti2 Ni2\n1.0\n2.799886 0.000000 0.000000\n0.001309 0.008133 -4.171082\n-0.451859 4.649072 0.000000\nTi Ni\n2 2\ndirect\n0.564608 0.250447 0.288322 Ti\n0.435392 0.749553 0.711678 Ti\n0.020959 0.750540 0.178047 Ni\n0.979041 0.249460 0.821953 Ni\n",
"nsites": 4,
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{
"id": "mp-1223754",
"created_at": "2022-09-04T14:41:13.093984Z",
"structure_string": "K1 Nb6 Se8\n1.0\n5.097823 -8.829689 0.000000\n5.097823 8.829689 0.000000\n0.000000 0.000000 3.524526\nK Nb Se\n1 6 8\ndirect\n0.000000 0.000000 0.500000 K\n0.106182 0.618093 0.250197 Nb\n0.511911 0.893818 0.250197 Nb\n0.381907 0.488089 0.250197 Nb\n0.893818 0.381907 0.749803 Nb\n0.488089 0.106182 0.749803 Nb\n0.618093 0.511911 0.749803 Nb\n0.281864 0.940225 0.248775 Se\n0.658362 0.718136 0.248775 Se\n0.059775 0.341638 0.248775 Se\n0.718136 0.059775 0.751225 Se\n0.341638 0.281864 0.751225 Se\n0.940225 0.658362 0.751225 Se\n0.666667 0.333333 0.250004 Se\n0.333333 0.666667 0.749996 Se\n",
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{
"id": "mp-1111423",
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"structure_string": "K2 Tl1 In1 F6\n1.0\n0.000000 4.730865 4.730865\n4.730865 0.000000 4.730865\n4.730865 4.730865 0.000000\nK Tl In F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n0.722577 0.277423 0.277423 F\n0.277423 0.277423 0.722577 F\n0.277423 0.722577 0.722577 F\n0.277423 0.722577 0.277423 F\n0.722577 0.277423 0.722577 F\n0.722577 0.722577 0.277423 F\n",
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"updated_at": "2021-11-28T01:35:18.772000Z",
"spacegroup": 225
},
{
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"created_at": "2022-09-04T14:41:08.294963Z",
"structure_string": "K6 S2 O8 F2\n1.0\n-3.695010 3.695010 5.532150\n3.695010 -3.695010 5.532150\n3.695010 3.695010 -5.532150\nK S O F\n6 2 8 2\ndirect\n0.192962 0.692962 0.885924 K\n0.750000 0.750000 0.000000 K\n0.307038 0.192962 0.500000 K\n0.807038 0.307038 0.114076 K\n0.692962 0.807038 0.500000 K\n0.250000 0.250000 0.000000 K\n0.750000 0.250000 0.500000 S\n0.250000 0.750000 0.500000 S\n0.054900 0.787401 0.500000 O\n0.445100 0.945100 0.732501 O\n0.787401 0.287401 0.732501 O\n0.212599 0.712599 0.267499 O\n0.287401 0.554900 0.500000 O\n0.554900 0.054900 0.267499 O\n0.712599 0.445100 0.500000 O\n0.945100 0.212599 0.500000 O\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"O",
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],
"chemical_system": "F-K-O-S",
"density": 2.554157234671403,
"density_atomic": 0.05957819347587445,
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"updated_at": "2021-11-28T01:35:11.007000Z",
"spacegroup": 140
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{
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"structure_string": "Y2 C2 Br2\n1.0\n4.575828 0.000000 0.000000\n0.000000 5.015189 0.000000\n0.000000 0.000000 5.385092\nY C Br\n2 2 2\ndirect\n0.000000 0.000000 0.123484 Y\n0.500000 0.500000 0.876516 Y\n0.000000 0.500000 0.048890 C\n0.500000 0.000000 0.951110 C\n0.000000 0.500000 0.474534 Br\n0.500000 0.000000 0.525466 Br\n",
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"elements": [
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],
"chemical_system": "Br-C-Y",
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"formula_full": "Y2 C2 Br2",
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"updated_at": "2021-11-28T01:35:19.434000Z",
"spacegroup": 59
}
]
}