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{
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{
"id": "mp-28913",
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"structure_string": "Ti12 C2 Cl28\n1.0\n6.448336 -6.782129 0.000000\n6.448336 6.782129 0.000000\n0.000000 0.000000 11.143779\nTi C Cl\n12 2 28\ndirect\n0.634768 0.634768 0.097736 Ti\n0.865232 0.865232 0.597736 Ti\n0.134768 0.134768 0.402264 Ti\n0.365232 0.365232 0.902264 Ti\n0.449224 0.675761 0.883959 Ti\n0.050776 0.824239 0.383959 Ti\n0.175761 0.949224 0.616041 Ti\n0.324239 0.550776 0.116041 Ti\n0.550776 0.324239 0.116041 Ti\n0.949224 0.175761 0.616041 Ti\n0.824239 0.050776 0.383959 Ti\n0.675761 0.449224 0.883959 Ti\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.500000 C\n0.611172 0.111172 0.250000 Cl\n0.888828 0.388828 0.750000 Cl\n0.388828 0.888828 0.750000 Cl\n0.111172 0.611172 0.250000 Cl\n0.396047 0.152088 0.012025 Cl\n0.103953 0.347912 0.512025 Cl\n0.652088 0.896047 0.487975 Cl\n0.847912 0.603953 0.987975 Cl\n0.603953 0.847912 0.987975 Cl\n0.896047 0.652088 0.487975 Cl\n0.747473 0.252527 0.000000 Cl\n0.752527 0.247473 0.500000 Cl\n0.252527 0.747473 0.000000 Cl\n0.247473 0.752527 0.500000 Cl\n0.142010 0.142010 0.758482 Cl\n0.357990 0.357990 0.258482 Cl\n0.642010 0.642010 0.741518 Cl\n0.857990 0.857990 0.241518 Cl\n0.967399 0.209352 0.258674 Cl\n0.532601 0.290648 0.758674 Cl\n0.709352 0.467399 0.241326 Cl\n0.790648 0.032601 0.741326 Cl\n0.032601 0.790648 0.741326 Cl\n0.467399 0.709352 0.241326 Cl\n0.290648 0.532601 0.758674 Cl\n0.209352 0.967399 0.258674 Cl\n0.152088 0.396047 0.012025 Cl\n0.347912 0.103953 0.512025 Cl\n",
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"spacegroup": 64
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{
"id": "mp-7243",
"created_at": "2022-09-04T14:43:58.020024Z",
"structure_string": "Li1 Sn1 Pd2\n1.0\n0.000000 3.178880 3.178880\n3.178880 0.000000 3.178880\n3.178880 3.178880 0.000000\nLi Sn Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
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"density": 8.748706069198562,
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"volume": 64.24693260314214,
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"formula_full": "Li1 Sn1 Pd2",
"formula_reduced": "LiSnPd2",
"formula_anonymous": "ABC2",
"energy": -18.92954537,
"energy_per_atom": -4.7323863425,
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"updated_at": "2021-11-28T01:36:22.966000Z",
"spacegroup": 225
},
{
"id": "mp-1094617",
"created_at": "2022-09-04T14:44:05.941336Z",
"structure_string": "Mg1 Ga1\n1.0\n4.813083 -1.554695 0.000000\n4.813083 1.554695 0.000000\n4.310894 0.000000 2.645569\nMg Ga\n1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 2,
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"elements": [
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],
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"density": 3.943561831849944,
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"volume": 39.59292994805664,
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"formula_full": "Mg1 Ga1",
"formula_reduced": "MgGa",
"formula_anonymous": "AB",
"energy": -4.80136132,
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"updated_at": "2021-11-28T01:36:23.834000Z",
"spacegroup": 166
},
{
"id": "mp-771046",
"created_at": "2022-09-04T14:44:10.293206Z",
"structure_string": "Mg4 N8 O24\n1.0\n7.637766 0.000000 0.000000\n0.000000 7.637766 0.000000\n0.000000 0.000000 7.637766\nMg N O\n4 8 24\ndirect\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.666432 0.166432 0.333568 N\n0.666432 0.333568 0.833568 N\n0.833568 0.833568 0.833568 N\n0.833568 0.666432 0.333568 N\n0.166432 0.166432 0.166432 N\n0.166432 0.333568 0.666432 N\n0.333568 0.666432 0.166432 N\n0.333568 0.833568 0.666432 N\n0.548782 0.217489 0.831885 O\n0.548782 0.282511 0.331885 O\n0.668115 0.451218 0.717489 O\n0.668115 0.048782 0.217489 O\n0.717489 0.668115 0.451218 O\n0.717489 0.831885 0.951218 O\n0.782511 0.331885 0.951218 O\n0.782511 0.168115 0.451218 O\n0.831885 0.951218 0.717489 O\n0.831885 0.548782 0.217489 O\n0.951218 0.717489 0.831885 O\n0.951218 0.782511 0.331885 O\n0.048782 0.217489 0.668115 O\n0.048782 0.282511 0.168115 O\n0.168115 0.451218 0.782511 O\n0.168115 0.048782 0.282511 O\n0.217489 0.668115 0.048782 O\n0.217489 0.831885 0.548782 O\n0.282511 0.168115 0.048782 O\n0.282511 0.331885 0.548782 O\n0.331885 0.548782 0.282511 O\n0.331885 0.951218 0.782511 O\n0.451218 0.717489 0.668115 O\n0.451218 0.782511 0.168115 O\n",
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"elements": [
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"N",
"O"
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"density": 2.2110294806950503,
"density_atomic": 0.08079852911288049,
"volume": 445.5526653177782,
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"formula_full": "Mg4 N8 O24",
"formula_reduced": "Mg(NO3)2",
"formula_anonymous": "AB2C6",
"energy": -240.5980155,
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"updated_at": "2021-11-28T01:36:29.019000Z",
"spacegroup": 205
},
{
"id": "mp-761034",
"created_at": "2022-09-04T14:44:09.754599Z",
"structure_string": "Hf5 N5 O2\n1.0\n1.534571 5.179776 0.000000\n-1.534571 5.179776 0.000000\n0.000000 2.499507 8.822701\nHf N O\n5 5 2\ndirect\n0.109329 0.109329 0.079970 Hf\n0.698488 0.698488 0.700420 Hf\n0.306353 0.306353 0.297894 Hf\n0.887789 0.887789 0.918569 Hf\n0.989441 0.989441 0.493743 Hf\n0.508353 0.508353 0.985365 N\n0.740416 0.740416 0.143910 N\n0.266041 0.266041 0.847983 N\n0.338159 0.338159 0.553021 N\n0.954939 0.954939 0.283635 N\n0.045647 0.045647 0.705380 O\n0.653781 0.653781 0.448179 O\n",
"nsites": 12,
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"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 11.773799413250002,
"density_atomic": 0.08555624654689137,
"volume": 140.25860745799645,
"volume_molar": 7.038808974280337,
"formula_full": "Hf5 N5 O2",
"formula_reduced": "Hf5N5O2",
"formula_anonymous": "A2B5C5",
"energy": -129.69435041,
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"updated_at": "2021-11-28T01:36:27.519000Z",
"spacegroup": 8
},
{
"id": "mp-1080037",
"created_at": "2022-09-04T14:43:58.029966Z",
"structure_string": "Th2 Si4 Ir4\n1.0\n4.192112 0.000000 0.000000\n0.000000 4.192112 0.000000\n0.000000 0.000000 9.987650\nTh Si Ir\n2 4 4\ndirect\n0.000000 0.500000 0.254500 Th\n0.500000 0.000000 0.745500 Th\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.500000 0.868755 Si\n0.500000 0.000000 0.131245 Si\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.626296 Ir\n0.500000 0.000000 0.373704 Ir\n",
"nsites": 10,
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"elements": [
"Th",
"Si",
"Ir"
],
"chemical_system": "Ir-Si-Th",
"density": 12.72725336404796,
"density_atomic": 0.05697324170189707,
"volume": 175.52099373813627,
"volume_molar": 10.57012130626135,
"formula_full": "Th2 Si4 Ir4",
"formula_reduced": "Th(SiIr)2",
"formula_anonymous": "AB2C2",
"energy": -82.93690784999998,
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"updated_at": "2021-11-28T01:36:08.151000Z",
"spacegroup": 129
},
{
"id": "mp-1246706",
"created_at": "2022-09-04T14:43:58.116928Z",
"structure_string": "Na16 Ir16 N32\n1.0\n5.560773 0.000000 0.000000\n0.000000 11.214922 0.000000\n0.000000 0.000000 15.259896\nNa Ir N\n16 16 32\ndirect\n0.273121 0.998515 0.446731 Na\n0.773121 0.501485 0.553269 Na\n0.726879 0.498515 0.053269 Na\n0.226879 0.001485 0.946731 Na\n0.726879 0.001485 0.553269 Na\n0.226879 0.498515 0.446731 Na\n0.273121 0.501485 0.946731 Na\n0.773121 0.998515 0.053269 Na\n0.259709 0.274706 0.318038 Na\n0.759709 0.225294 0.681962 Na\n0.740291 0.774706 0.181962 Na\n0.240291 0.725294 0.818038 Na\n0.740291 0.725294 0.681962 Na\n0.240291 0.774706 0.318038 Na\n0.259709 0.225294 0.818038 Na\n0.759709 0.274706 0.181962 Na\n0.799221 0.019003 0.304987 Ir\n0.299221 0.480997 0.695013 Ir\n0.200779 0.519003 0.195013 Ir\n0.700779 0.980997 0.804987 Ir\n0.200779 0.980997 0.695013 Ir\n0.700779 0.519003 0.304987 Ir\n0.799221 0.480997 0.804987 Ir\n0.299221 0.019003 0.195013 Ir\n0.749772 0.269626 0.434171 Ir\n0.249772 0.230374 0.565829 Ir\n0.250228 0.769626 0.065829 Ir\n0.750228 0.730374 0.934171 Ir\n0.250228 0.730374 0.565829 Ir\n0.750228 0.769626 0.434171 Ir\n0.749772 0.230374 0.934171 Ir\n0.249772 0.269626 0.065829 Ir\n0.999142 0.321762 0.509735 N\n0.499142 0.178238 0.490265 N\n0.000858 0.821762 0.990265 N\n0.500858 0.678238 0.009735 N\n0.000858 0.678238 0.490265 N\n0.500858 0.821762 0.509735 N\n0.999142 0.178238 0.009735 N\n0.499142 0.321762 0.990265 N\n0.590411 0.413232 0.395181 N\n0.090411 0.086768 0.604819 N\n0.409589 0.913232 0.104819 N\n0.909589 0.586768 0.895181 N\n0.409589 0.586768 0.604819 N\n0.909589 0.913232 0.395181 N\n0.590411 0.086768 0.895181 N\n0.090411 0.413232 0.104819 N\n0.837036 0.184882 0.330041 N\n0.337036 0.315118 0.669959 N\n0.162964 0.684882 0.169959 N\n0.662964 0.815118 0.830041 N\n0.162964 0.815118 0.669959 N\n0.662964 0.684882 0.330041 N\n0.837036 0.315118 0.830041 N\n0.337036 0.184882 0.169959 N\n0.539526 0.478551 0.198969 N\n0.039526 0.021449 0.801031 N\n0.460474 0.978551 0.301031 N\n0.960474 0.521449 0.698969 N\n0.460474 0.521449 0.801031 N\n0.960474 0.978551 0.198969 N\n0.539526 0.021449 0.698969 N\n0.039526 0.478551 0.301031 N\n",
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"volume": 951.6625912207262,
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"formula_full": "Na16 Ir16 N32",
"formula_reduced": "NaIrN2",
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"energy": -418.06412861,
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"updated_at": "2021-11-28T01:36:11.102000Z",
"spacegroup": 61
},
{
"id": "mp-779162",
"created_at": "2022-09-04T14:44:05.512970Z",
"structure_string": "Mg12 N18 O57\n1.0\n7.413411 -12.840404 0.000000\n7.413411 12.840404 0.000000\n0.000000 0.000000 7.086023\nMg N O\n12 18 57\ndirect\n0.522446 0.279292 0.520839 Mg\n0.666667 0.333333 0.161531 Mg\n0.333333 0.666667 0.874803 Mg\n0.756846 0.477554 0.520839 Mg\n0.469861 0.776274 0.514119 Mg\n0.720708 0.243154 0.520839 Mg\n0.861944 0.892622 0.343573 Mg\n0.030678 0.138056 0.343573 Mg\n0.000000 0.000000 0.984270 Mg\n0.306413 0.530139 0.514119 Mg\n0.107378 0.969322 0.343573 Mg\n0.223726 0.693587 0.514119 Mg\n0.512205 0.621243 0.321176 N\n0.442934 0.238453 0.129798 N\n0.578353 0.476537 0.711201 N\n0.378757 0.890962 0.321176 N\n0.523463 0.101815 0.711201 N\n0.795520 0.557066 0.129798 N\n0.540837 0.849444 0.906986 N\n0.761547 0.204480 0.129798 N\n0.898185 0.421647 0.711201 N\n0.825311 0.049624 0.538147 N\n0.109038 0.487795 0.321176 N\n0.789989 0.820185 0.951699 N\n0.030197 0.210011 0.951699 N\n0.950376 0.775687 0.538147 N\n0.308607 0.459163 0.906986 N\n0.224313 0.174689 0.538147 N\n0.179815 0.969803 0.951699 N\n0.150556 0.691393 0.906986 N\n0.360485 0.555265 0.964274 O\n0.440737 0.546858 0.420994 O\n0.575840 0.609217 0.233538 O\n0.360716 0.197248 0.044490 O\n0.546666 0.524639 0.801689 O\n0.455379 0.291360 0.282978 O\n0.535731 0.376152 0.728423 O\n0.655209 0.522786 0.594338 O\n0.477214 0.132423 0.594338 O\n0.390783 0.966622 0.233538 O\n0.522334 0.232089 0.070657 O\n0.475361 0.022027 0.801689 O\n0.709755 0.477666 0.070657 O\n0.666667 0.333333 0.435595 O\n0.333333 0.666667 0.599285 O\n0.836532 0.639284 0.044490 O\n0.453142 0.893879 0.420994 O\n0.444735 0.805221 0.964274 O\n0.623848 0.159579 0.728423 O\n0.835981 0.544621 0.282978 O\n0.840421 0.464269 0.728423 O\n0.767911 0.290245 0.070657 O\n0.708640 0.164019 0.282978 O\n0.558113 0.820902 0.744453 O\n0.513679 0.709759 0.317547 O\n0.611310 0.914137 0.003151 O\n0.867577 0.344791 0.594338 O\n0.802752 0.163468 0.044490 O\n0.977973 0.453334 0.801689 O\n0.765263 0.066113 0.629733 O\n0.033378 0.424160 0.233538 O\n0.106121 0.559263 0.420994 O\n0.719508 0.756427 0.856194 O\n0.895217 0.120713 0.431880 O\n0.820292 0.959765 0.544913 O\n0.773639 0.850122 0.113968 O\n0.194779 0.639515 0.964274 O\n0.036919 0.280492 0.856194 O\n0.976622 0.113542 0.895177 O\n0.886458 0.863080 0.895177 O\n0.076483 0.226361 0.113968 O\n0.196080 0.486321 0.317547 O\n0.879287 0.774504 0.431880 O\n0.000000 0.000000 0.260019 O\n0.139473 0.179708 0.544913 O\n0.262789 0.441887 0.744453 O\n0.933887 0.699151 0.629733 O\n0.302826 0.388690 0.003151 O\n0.136920 0.023378 0.895177 O\n0.040235 0.860527 0.544913 O\n0.225496 0.104783 0.431880 O\n0.300849 0.234737 0.629733 O\n0.149878 0.923517 0.113968 O\n0.085863 0.697174 0.003151 O\n0.243573 0.963081 0.856194 O\n0.179098 0.737211 0.744453 O\n0.290241 0.803920 0.317547 O\n",
"nsites": 87,
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"elements": [
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"chemical_system": "Mg-N-O",
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"volume": 1349.0539554758434,
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"formula_full": "Mg12 N18 O57",
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"energy": -570.93294915,
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},
{
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{
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"elements": [
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{
"id": "mp-1202107",
"created_at": "2022-09-04T14:43:58.621398Z",
"structure_string": "Hg4 C32 N8 Cl16\n1.0\n13.826698 0.000000 0.000000\n0.000000 9.122240 0.000000\n0.000000 0.059330 13.035591\nHg C N Cl\n4 32 8 16\ndirect\n0.113647 0.207498 0.692970 Hg\n0.613647 0.792502 0.807030 Hg\n0.886353 0.792502 0.307030 Hg\n0.386353 0.207498 0.192970 Hg\n0.369716 0.118389 0.788400 C\n0.869716 0.881611 0.711600 C\n0.630284 0.881611 0.211600 C\n0.130284 0.118389 0.288400 C\n0.458307 0.459374 0.493599 C\n0.958307 0.540626 0.006401 C\n0.541693 0.540626 0.506401 C\n0.041693 0.459374 0.993599 C\n0.405677 0.271859 0.634670 C\n0.905677 0.728141 0.865330 C\n0.594323 0.728141 0.365330 C\n0.094323 0.271859 0.134670 C\n0.427393 0.354889 0.564662 C\n0.927393 0.645111 0.935338 C\n0.572607 0.645111 0.435338 C\n0.072607 0.354889 0.064662 C\n0.683255 0.271874 0.975583 C\n0.183255 0.728126 0.524417 C\n0.316745 0.728126 0.024417 C\n0.816745 0.271874 0.475583 C\n0.673332 0.286488 0.866459 C\n0.173332 0.713512 0.633541 C\n0.326668 0.713512 0.133541 C\n0.826668 0.286488 0.366459 C\n0.601535 0.298625 0.147184 C\n0.101535 0.701375 0.352816 C\n0.398465 0.701375 0.852816 C\n0.898465 0.298625 0.647184 C\n0.758045 0.232777 0.916196 C\n0.258045 0.767223 0.583804 C\n0.241955 0.767223 0.083804 C\n0.741955 0.232777 0.416196 C\n0.384314 0.190145 0.712873 N\n0.884314 0.809855 0.787127 N\n0.615686 0.809855 0.287127 N\n0.115686 0.190145 0.212873 N\n0.642024 0.288121 0.067102 N\n0.142024 0.711879 0.432898 N\n0.357976 0.711879 0.932898 N\n0.857976 0.288121 0.567102 N\n0.134445 0.330031 0.540300 Cl\n0.634445 0.669969 0.959700 Cl\n0.865555 0.669969 0.459700 Cl\n0.365555 0.330031 0.040300 Cl\n0.870099 0.168994 0.904556 Cl\n0.370099 0.831006 0.595444 Cl\n0.129901 0.831006 0.095444 Cl\n0.629901 0.168994 0.404556 Cl\n0.115420 0.051130 0.831712 Cl\n0.615420 0.948870 0.668288 Cl\n0.884580 0.948870 0.168288 Cl\n0.384580 0.051130 0.331712 Cl\n0.112795 0.492316 0.886672 Cl\n0.612795 0.507684 0.613328 Cl\n0.887205 0.507684 0.113328 Cl\n0.387205 0.492316 0.386672 Cl\n",
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{
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"structure_string": "Nd4 Si4 Ir4\n1.0\n6.365266 0.000000 0.000000\n0.000000 6.365266 0.000000\n0.000000 0.000000 6.365266\nNd Si Ir\n4 4 4\ndirect\n0.868048 0.868048 0.868048 Nd\n0.631952 0.131952 0.368048 Nd\n0.131952 0.368048 0.631952 Nd\n0.368048 0.631952 0.131952 Nd\n0.583719 0.583719 0.583719 Si\n0.916281 0.416281 0.083719 Si\n0.416281 0.083719 0.916281 Si\n0.083719 0.916281 0.416281 Si\n0.182006 0.182006 0.182006 Ir\n0.317994 0.817994 0.682006 Ir\n0.817994 0.682006 0.317994 Ir\n0.682006 0.317994 0.817994 Ir\n",
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]
}