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{
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{
"id": "mp-774459",
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"structure_string": "Li8 Ti16 Cu1 S32\n1.0\n7.039552 0.000000 0.000000\n-3.517538 6.103209 0.000000\n-3.437025 -2.073068 23.096601\nLi Ti Cu S\n8 16 1 32\ndirect\n0.243857 0.119216 0.863172 Li\n0.499337 0.499950 0.500417 Li\n0.998582 0.251160 0.749735 Li\n0.252049 0.628068 0.376113 Li\n0.750049 0.375066 0.624811 Li\n0.998801 0.751382 0.250203 Li\n0.746306 0.873171 0.123458 Li\n0.999547 0.247947 0.250261 Li\n0.256507 0.630351 0.874457 Ti\n0.249655 0.874840 0.624899 Ti\n0.748309 0.626624 0.874684 Ti\n0.002051 0.499846 0.003964 Ti\n0.499312 0.748179 0.747428 Ti\n0.744362 0.118032 0.874585 Ti\n0.750258 0.875131 0.624942 Ti\n0.249634 0.374671 0.624859 Ti\n0.001233 0.002132 0.501091 Ti\n0.751748 0.627435 0.376331 Ti\n0.252112 0.123573 0.376140 Ti\n0.248470 0.866840 0.124690 Ti\n0.747747 0.123919 0.376163 Ti\n0.248296 0.381349 0.124737 Ti\n0.498828 0.250370 0.248882 Ti\n0.755056 0.377431 0.125066 Ti\n0.314212 0.158268 0.973295 Cu\n0.118029 0.800643 0.936916 S\n0.118135 0.318186 0.936521 S\n0.622761 0.810908 0.933980 S\n0.381948 0.930507 0.812138 S\n0.863710 0.930659 0.812084 S\n0.381637 0.448453 0.812125 S\n0.635985 0.318758 0.936987 S\n0.132265 0.567937 0.686665 S\n0.619358 0.566934 0.686292 S\n0.118264 0.817290 0.437064 S\n0.376911 0.689076 0.565736 S\n0.878420 0.438576 0.816748 S\n0.123008 0.061108 0.684279 S\n0.366941 0.181718 0.563070 S\n0.881519 0.696715 0.563058 S\n0.381701 0.947178 0.313134 S\n0.618616 0.054205 0.686620 S\n0.118545 0.303063 0.437039 S\n0.633380 0.818043 0.437455 S\n0.876378 0.938513 0.315747 S\n0.623896 0.312325 0.434899 S\n0.880896 0.182522 0.563393 S\n0.381013 0.433016 0.313619 S\n0.125495 0.563127 0.186252 S\n0.367046 0.683079 0.062883 S\n0.867387 0.433038 0.313361 S\n0.619667 0.554194 0.186968 S\n0.131796 0.066157 0.186649 S\n0.619963 0.066091 0.186813 S\n0.378741 0.188703 0.068674 S\n0.881379 0.683376 0.063700 S\n0.881391 0.197200 0.063490 S\n",
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"formula_full": "Li8 Ti16 Cu1 S32",
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"energy": -370.37878812,
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"updated_at": "2021-11-28T01:37:25.155000Z",
"spacegroup": 1
},
{
"id": "mp-1026881",
"created_at": "2022-09-04T14:46:08.632573Z",
"structure_string": "Cs1 Mg14 Cu1\n1.0\n6.555937 0.108224 0.000000\n-3.184244 5.515271 0.000000\n0.000000 0.000000 10.716283\nCs Mg Cu\n1 14 1\ndirect\n0.162782 0.831391 0.125000 Cs\n0.159892 0.329946 0.625000 Mg\n0.165689 0.832844 0.625000 Mg\n0.659868 0.337988 0.125000 Mg\n0.664668 0.328845 0.625000 Mg\n0.659868 0.821879 0.125000 Mg\n0.664668 0.835821 0.625000 Mg\n0.340462 0.179514 0.390700 Mg\n0.340462 0.179514 0.859300 Mg\n0.340462 0.660949 0.390700 Mg\n0.340462 0.660949 0.859300 Mg\n0.843654 0.171828 0.361488 Mg\n0.843654 0.171828 0.888512 Mg\n0.822508 0.661254 0.394628 Mg\n0.822508 0.661254 0.855372 Mg\n0.168392 0.334195 0.125000 Cu\n",
"nsites": 16,
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"elements": [
"Cs",
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],
"chemical_system": "Cs-Cu-Mg",
"density": 2.2784142341570055,
"density_atomic": 0.04090294862290447,
"volume": 391.1698432186002,
"volume_molar": 14.722999105809636,
"formula_full": "Cs1 Mg14 Cu1",
"formula_reduced": "CsMg14Cu",
"formula_anonymous": "ABC14",
"energy": -24.28113399,
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"updated_at": "2021-11-28T01:37:21.741000Z",
"spacegroup": 38
},
{
"id": "mp-1216485",
"created_at": "2022-09-04T14:46:08.532490Z",
"structure_string": "V4 Zn1 Cu3 O14\n1.0\n5.617403 0.000000 0.000000\n-0.254881 5.669146 0.000000\n-2.343921 -2.583213 9.582357\nV Zn Cu O\n4 1 3 14\ndirect\n0.492812 0.045378 0.712083 V\n0.955488 0.498572 0.790231 V\n0.498921 0.956598 0.286162 V\n0.046149 0.496981 0.210414 V\n0.909041 0.758814 0.520795 Zn\n0.265051 0.121925 0.987077 Cu\n0.117954 0.264393 0.486031 Cu\n0.738020 0.878337 0.014124 Cu\n0.653455 0.842092 0.630034 O\n0.155725 0.334746 0.872393 O\n0.335324 0.155903 0.370989 O\n0.844938 0.661721 0.128939 O\n0.648374 0.344882 0.749139 O\n0.350049 0.651624 0.251090 O\n0.198870 0.028756 0.600283 O\n0.961170 0.787505 0.896754 O\n0.786389 0.973879 0.392849 O\n0.039031 0.210261 0.101509 O\n0.484673 0.979966 0.871745 O\n0.030454 0.509542 0.633097 O\n0.513480 0.020539 0.125572 O\n0.974631 0.477587 0.368692 O\n",
"nsites": 22,
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"formula_full": "V4 Zn1 Cu3 O14",
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"spacegroup": 1
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{
"id": "mp-849803",
"created_at": "2022-09-04T14:46:08.537922Z",
"structure_string": "Li8 Ni8 S12\n1.0\n5.953500 6.533125 0.000000\n-5.953500 6.533125 0.000000\n0.000000 3.004738 5.661993\nLi Ni S\n8 8 12\ndirect\n0.796735 0.959407 0.077806 Li\n0.959407 0.796735 0.577806 Li\n0.279800 0.720200 0.250000 Li\n0.562997 0.437003 0.250000 Li\n0.437003 0.562997 0.750000 Li\n0.720200 0.279800 0.750000 Li\n0.040593 0.203265 0.422194 Li\n0.203265 0.040593 0.922194 Li\n0.782866 0.615152 0.391946 Ni\n0.438701 0.922895 0.396926 Ni\n0.615152 0.782866 0.891946 Ni\n0.922895 0.438701 0.896926 Ni\n0.077105 0.561299 0.103074 Ni\n0.384848 0.217134 0.108054 Ni\n0.561299 0.077105 0.603074 Ni\n0.217134 0.384848 0.608054 Ni\n0.578345 0.727979 0.270336 S\n0.853056 0.408164 0.274430 S\n0.727979 0.578345 0.770336 S\n0.408164 0.853056 0.774430 S\n0.003137 0.780576 0.187608 S\n0.996863 0.219424 0.812392 S\n0.591836 0.146944 0.225570 S\n0.272021 0.421655 0.229664 S\n0.780576 0.003137 0.687608 S\n0.146944 0.591836 0.725570 S\n0.421655 0.272021 0.729664 S\n0.219424 0.996863 0.312392 S\n",
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"elements": [
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"Ni",
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],
"chemical_system": "Li-Ni-S",
"density": 3.430273351742509,
"density_atomic": 0.0635719278567686,
"volume": 440.4459789718143,
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"formula_full": "Li8 Ni8 S12",
"formula_reduced": "Li2Ni2S3",
"formula_anonymous": "A2B2C3",
"energy": -136.50520316,
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"updated_at": "2021-11-28T01:37:22.623000Z",
"spacegroup": 15
},
{
"id": "mp-1018159",
"created_at": "2022-09-04T14:46:08.538903Z",
"structure_string": "Er1 Sb2\n1.0\n1.769654 -3.148837 0.000000\n1.769654 3.148837 0.000000\n0.000000 0.000000 7.604628\nEr Sb\n1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.000000 0.678019 Sb\n0.000000 0.500000 0.321981 Sb\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Er-Sb",
"density": 8.048423470652716,
"density_atomic": 0.03539767543115019,
"volume": 84.75132797449123,
"volume_molar": 17.012814221977063,
"formula_full": "Er1 Sb2",
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"formula_anonymous": "AB2",
"energy": -13.7861985,
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"updated_at": "2021-11-28T01:37:28.440000Z",
"spacegroup": 21
},
{
"id": "mp-772501",
"created_at": "2022-09-04T14:46:08.543210Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.783513 0.000000 0.000000\n0.011725 8.857829 0.000000\n0.009057 0.122953 10.225056\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.749070 0.082436 0.878817 Na\n0.746461 0.083553 0.379509 Na\n0.999500 0.254431 0.625088 Na\n0.000288 0.257707 0.124286 Na\n0.499111 0.257122 0.124040 Na\n0.497847 0.745665 0.875397 Na\n0.498435 0.742999 0.376503 Na\n0.000643 0.743765 0.376680 Na\n0.521985 0.271219 0.616040 Li\n0.019248 0.730772 0.883332 Li\n0.250749 0.914679 0.627283 Li\n0.246483 0.909003 0.123131 Li\n0.252566 0.359893 0.884508 Mn\n0.252444 0.361739 0.392446 Mn\n0.752284 0.643569 0.615280 Mn\n0.752865 0.641193 0.107947 Mn\n0.751494 0.411235 0.848994 P\n0.750466 0.411103 0.355253 P\n0.250551 0.594749 0.651316 P\n0.250533 0.594721 0.145346 P\n0.242806 0.045881 0.866564 C\n0.250225 0.052260 0.366095 C\n0.742552 0.945989 0.632747 C\n0.750750 0.940731 0.132061 C\n0.726016 0.092330 0.642102 O\n0.750460 0.086836 0.142780 O\n0.250156 0.089211 0.987928 O\n0.248065 0.093327 0.488007 O\n0.255095 0.145508 0.771618 O\n0.252891 0.154352 0.272733 O\n0.935279 0.314914 0.887467 O\n0.567903 0.325483 0.901822 O\n0.935964 0.318253 0.396300 O\n0.568379 0.317077 0.402233 O\n0.735707 0.421291 0.696185 O\n0.266304 0.430948 0.596209 O\n0.746944 0.427456 0.202735 O\n0.248799 0.434892 0.084798 O\n0.767177 0.574849 0.902161 O\n0.235286 0.579948 0.803764 O\n0.749184 0.570919 0.413776 O\n0.246558 0.573914 0.297262 O\n0.432129 0.693689 0.614032 O\n0.068463 0.683018 0.599913 O\n0.434470 0.689608 0.105670 O\n0.070895 0.692351 0.099623 O\n0.753007 0.861238 0.737217 O\n0.752376 0.855128 0.236333 O\n0.749499 0.882744 0.518955 O\n0.749465 0.878819 0.017855 O\n0.224188 0.904221 0.837571 O\n0.249986 0.911266 0.334288 O\n",
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"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
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{
"id": "mp-1361785",
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"structure_string": "Li2 P8 W2 O24\n1.0\n7.460967 0.000000 0.000000\n-2.613556 6.999249 0.000000\n-1.470767 -4.146075 9.013063\nLi P W O\n2 8 2 24\ndirect\n0.226892 0.974438 0.749247 Li\n0.773108 0.025562 0.250753 Li\n0.001958 0.685339 0.303804 P\n0.271822 0.729488 0.471401 P\n0.703700 0.743159 0.024222 P\n0.510812 0.694378 0.806675 P\n0.489188 0.305622 0.193325 P\n0.296300 0.256841 0.975778 P\n0.728178 0.270512 0.528599 P\n0.998042 0.314661 0.696196 P\n0.000000 0.500000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.041628 0.659303 0.153989 O\n0.123352 0.800475 0.571037 O\n0.196915 0.685471 0.338602 O\n0.501354 0.846540 0.407387 O\n0.305619 0.707283 0.825523 O\n0.212092 0.503988 0.564172 O\n0.120883 0.297609 0.072298 O\n0.752658 0.904602 0.091701 O\n0.573888 0.779443 0.930203 O\n0.684210 0.800721 0.655338 O\n0.525421 0.533431 0.153978 O\n0.033925 0.130750 0.672940 O\n0.966075 0.869250 0.327060 O\n0.474579 0.466569 0.846022 O\n0.315790 0.199279 0.344662 O\n0.426112 0.220557 0.069797 O\n0.247342 0.095398 0.908299 O\n0.879117 0.702391 0.927702 O\n0.787908 0.496012 0.435828 O\n0.694381 0.292717 0.174477 O\n0.498646 0.153460 0.592613 O\n0.803085 0.314529 0.661398 O\n0.876648 0.199525 0.428963 O\n0.958372 0.340697 0.846011 O\n",
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{
"id": "mp-646565",
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"structure_string": "Na4 Ce16 I28 N8\n1.0\n11.180014 -0.001084 0.017137\n-0.001267 11.925814 0.000806\n0.021621 0.000725 14.330534\nNa Ce I N\n4 16 28 8\ndirect\n0.047286 0.249740 0.906441 Na\n0.952624 0.749738 0.093579 Na\n0.546871 0.749754 0.593413 Na\n0.452947 0.249741 0.406598 Na\n0.120501 0.313109 0.587148 Ce\n0.379307 0.313320 0.087191 Ce\n0.879010 0.813694 0.412923 Ce\n0.623207 0.077198 0.085173 Ce\n0.124011 0.577323 0.414448 Ce\n0.913590 0.319289 0.398761 Ce\n0.585848 0.319796 0.898691 Ce\n0.085826 0.819826 0.601300 Ce\n0.876336 0.077241 0.585609 Ce\n0.395509 0.056582 0.912280 Ce\n0.377030 0.577526 0.914953 Ce\n0.895572 0.556740 0.587585 Ce\n0.104282 0.056724 0.412270 Ce\n0.604844 0.556873 0.087856 Ce\n0.620971 0.813267 0.912671 Ce\n0.414354 0.819709 0.101413 Ce\n0.099758 0.829756 0.264828 I\n0.316050 0.298450 0.798685 I\n0.311891 0.788903 0.470737 I\n0.869952 0.087327 0.275200 I\n0.348937 0.458013 0.518080 I\n0.317661 0.110182 0.551880 I\n0.599373 0.329680 0.235033 I\n0.815566 0.798538 0.701170 I\n0.573818 0.536910 0.750531 I\n0.188631 0.788649 0.971114 I\n0.181686 0.110483 0.052180 I\n0.129860 0.587652 0.724600 I\n0.818345 0.610477 0.947744 I\n0.151466 0.458079 0.018311 I\n0.400714 0.829691 0.765047 I\n0.184386 0.298314 0.298756 I\n0.369349 0.587258 0.225091 I\n0.630737 0.087339 0.774897 I\n0.848611 0.958089 0.981635 I\n0.926789 0.536633 0.250788 I\n0.682293 0.610410 0.448167 I\n0.650925 0.958257 0.482061 I\n0.688051 0.288637 0.529388 I\n0.426163 0.036696 0.249327 I\n0.683959 0.798393 0.201381 I\n0.900038 0.329755 0.735139 I\n0.811542 0.288782 0.028990 I\n0.073230 0.036827 0.749281 I\n0.003421 0.191264 0.497118 N\n0.987089 0.942511 0.503533 N\n0.996475 0.691328 0.502606 N\n0.512771 0.942254 0.003249 N\n0.487541 0.442552 0.996801 N\n0.496309 0.191279 0.997037 N\n0.012662 0.442343 0.496252 N\n0.504024 0.691459 0.003060 N\n",
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