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{
"id": "mp-865182",
"created_at": "2022-09-04T14:45:05.066767Z",
"structure_string": "Gd4 S2 Cl8\n1.0\n3.203596 7.656415 0.000000\n-3.203596 7.656415 0.000000\n0.000000 0.965441 6.893038\nGd S Cl\n4 2 8\ndirect\n0.313112 0.901834 0.922260 Gd\n0.901834 0.313111 0.422260 Gd\n0.686888 0.098166 0.077740 Gd\n0.098166 0.686888 0.577740 Gd\n0.936336 0.063664 0.750000 S\n0.063664 0.936336 0.250000 S\n0.488815 0.690438 0.577569 Cl\n0.690438 0.488815 0.077569 Cl\n0.137443 0.300094 0.680990 Cl\n0.300094 0.137443 0.180990 Cl\n0.699906 0.862557 0.819010 Cl\n0.862557 0.699906 0.319010 Cl\n0.309562 0.511185 0.922431 Cl\n0.511185 0.309562 0.422431 Cl\n",
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{
"id": "mp-1202603",
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"structure_string": "Ga4 H72 I12 N28\n1.0\n13.917869 0.000000 0.000000\n0.000000 7.842372 0.000000\n0.000000 0.000000 15.551218\nGa H I N\n4 72 12 28\ndirect\n0.224571 0.250000 0.901942 Ga\n0.724571 0.250000 0.598058 Ga\n0.775429 0.750000 0.098058 Ga\n0.275429 0.750000 0.401942 Ga\n0.372642 0.250000 0.793968 H\n0.872642 0.250000 0.706032 H\n0.627358 0.750000 0.206032 H\n0.127358 0.750000 0.293968 H\n0.283669 0.144616 0.748166 H\n0.783669 0.355384 0.751834 H\n0.716331 0.644616 0.251834 H\n0.216331 0.855384 0.248166 H\n0.716331 0.855384 0.251834 H\n0.216331 0.644616 0.248166 H\n0.283669 0.355384 0.748166 H\n0.783669 0.144616 0.751834 H\n0.296814 0.941672 0.936090 H\n0.796814 0.558328 0.563910 H\n0.703186 0.441672 0.063910 H\n0.203186 0.058328 0.436090 H\n0.703186 0.058328 0.063910 H\n0.203186 0.441672 0.436090 H\n0.296814 0.558328 0.936090 H\n0.796814 0.941672 0.563910 H\n0.387332 0.076095 0.924875 H\n0.887332 0.423905 0.575125 H\n0.612668 0.576095 0.075125 H\n0.112668 0.923905 0.424875 H\n0.612668 0.923905 0.075125 H\n0.112668 0.576095 0.424875 H\n0.387332 0.423905 0.924875 H\n0.887332 0.076095 0.575125 H\n0.328032 0.067697 0.016249 H\n0.828032 0.432303 0.483751 H\n0.671968 0.567697 0.983751 H\n0.171968 0.932303 0.516249 H\n0.671968 0.932303 0.983751 H\n0.171968 0.567697 0.516249 H\n0.328032 0.432303 0.016249 H\n0.828032 0.067697 0.483751 H\n0.076024 0.103428 0.821121 H\n0.576024 0.396572 0.678879 H\n0.923976 0.603428 0.178879 H\n0.423976 0.896572 0.321121 H\n0.923976 0.896572 0.178879 H\n0.423976 0.603428 0.321121 H\n0.076024 0.396572 0.821121 H\n0.576024 0.103428 0.678879 H\n0.170392 0.976052 0.814457 H\n0.670392 0.523948 0.685543 H\n0.829608 0.476052 0.185543 H\n0.329608 0.023948 0.314457 H\n0.829608 0.023948 0.185543 H\n0.329608 0.476052 0.314457 H\n0.170392 0.523948 0.814457 H\n0.670392 0.976052 0.685543 H\n0.107631 0.980806 0.904188 H\n0.607631 0.519194 0.595812 H\n0.892369 0.480806 0.095812 H\n0.392369 0.019194 0.404188 H\n0.892369 0.019194 0.095812 H\n0.392369 0.480806 0.404188 H\n0.107631 0.519194 0.904188 H\n0.607631 0.980806 0.595812 H\n0.074511 0.250000 0.006311 H\n0.574511 0.250000 0.493689 H\n0.925489 0.750000 0.993689 H\n0.425489 0.750000 0.506311 H\n0.160888 0.144859 0.055703 H\n0.660888 0.355141 0.444297 H\n0.839112 0.644859 0.944297 H\n0.339112 0.855141 0.555703 H\n0.839112 0.855141 0.944297 H\n0.339112 0.644859 0.555703 H\n0.160888 0.355141 0.055703 H\n0.660888 0.144859 0.444297 H\n0.390041 0.250000 0.539189 I\n0.890041 0.250000 0.960811 I\n0.609959 0.750000 0.460811 I\n0.109959 0.750000 0.039189 I\n0.051758 0.250000 0.640366 I\n0.551758 0.250000 0.859634 I\n0.948242 0.750000 0.359634 I\n0.448242 0.750000 0.140366 I\n0.316673 0.750000 0.764825 I\n0.816673 0.750000 0.735175 I\n0.683327 0.250000 0.235175 I\n0.183327 0.250000 0.264825 I\n0.298889 0.250000 0.784824 N\n0.798889 0.250000 0.715176 N\n0.701111 0.750000 0.215176 N\n0.201111 0.750000 0.284824 N\n0.319348 0.062713 0.950697 N\n0.819348 0.437287 0.549303 N\n0.680652 0.562713 0.049303 N\n0.180652 0.937287 0.450697 N\n0.680652 0.937287 0.049303 N\n0.180652 0.562713 0.450697 N\n0.319348 0.437287 0.950697 N\n0.819348 0.062713 0.549303 N\n0.133559 0.056853 0.855229 N\n0.633559 0.443147 0.644771 N\n0.866441 0.556853 0.144771 N\n0.366441 0.943147 0.355229 N\n0.866441 0.943147 0.144771 N\n0.366441 0.556853 0.355229 N\n0.133559 0.443147 0.855229 N\n0.633559 0.056853 0.644771 N\n0.147751 0.250000 0.018115 N\n0.647751 0.250000 0.481885 N\n0.852249 0.750000 0.981885 N\n0.352249 0.750000 0.518115 N\n0.100415 0.750000 0.624424 N\n0.600415 0.750000 0.875576 N\n0.899585 0.250000 0.375576 N\n0.399585 0.250000 0.124424 N\n",
"nsites": 116,
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"elements": [
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"H",
"I",
"N"
],
"chemical_system": "Ga-H-I-N",
"density": 2.217283221655725,
"density_atomic": 0.06833975166242008,
"volume": 1697.4015441702022,
"volume_molar": 8.812061228650272,
"formula_full": "Ga4 H72 I12 N28",
"formula_reduced": "GaH18I3N7",
"formula_anonymous": "AB3C7D18",
"energy": -552.4658326099999,
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"updated_at": "2021-11-28T01:36:52.300000Z",
"spacegroup": 62
},
{
"id": "mp-1025339",
"created_at": "2022-09-04T14:45:06.046527Z",
"structure_string": "Y2 Fe2 Si2 C1\n1.0\n1.960880 5.276870 0.000000\n-1.960880 5.276870 0.000000\n0.000000 4.277510 5.200627\nY Fe Si C\n2 2 2 1\ndirect\n0.440057 0.440057 0.294685 Y\n0.559943 0.559943 0.705315 Y\n0.798908 0.798908 0.095370 Fe\n0.201092 0.201092 0.904630 Fe\n0.838054 0.838054 0.717306 Si\n0.161946 0.161946 0.282694 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
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"elements": [
"Y",
"Fe",
"Si",
"C"
],
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"density": 5.518674360510579,
"density_atomic": 0.06504065794878353,
"volume": 107.62498751953237,
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"formula_full": "Y2 Fe2 Si2 C1",
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"energy": -54.64622459,
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"updated_at": "2021-11-28T01:36:53.684000Z",
"spacegroup": 12
},
{
"id": "mp-560321",
"created_at": "2022-09-04T14:45:05.211486Z",
"structure_string": "Mg8 Si4 O16\n1.0\n6.080911 0.000000 0.000000\n0.000000 4.800348 0.000000\n0.000000 0.014804 10.480718\nMg Si O\n8 4 16\ndirect\n0.743079 0.497381 0.741535 Mg\n0.256921 0.502619 0.258465 Mg\n0.000000 0.500000 0.500000 Mg\n0.256921 0.497381 0.741535 Mg\n0.743079 0.502619 0.258465 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.092678 0.165232 Si\n0.500000 0.907322 0.834768 Si\n0.000000 0.918248 0.330655 Si\n0.000000 0.081752 0.669345 Si\n0.285104 0.741830 0.902832 O\n0.500000 0.754859 0.166428 O\n0.714896 0.741830 0.902832 O\n0.000000 0.744121 0.191477 O\n0.714896 0.258170 0.097168 O\n0.784116 0.775258 0.406533 O\n0.285104 0.258170 0.097168 O\n0.215884 0.775258 0.406533 O\n0.784116 0.224742 0.593467 O\n0.000000 0.256660 0.333135 O\n0.500000 0.772043 0.686624 O\n0.000000 0.743340 0.666865 O\n0.500000 0.245141 0.833572 O\n0.500000 0.227957 0.313376 O\n0.000000 0.255879 0.808523 O\n0.215884 0.224742 0.593467 O\n",
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{
"id": "mp-557413",
"created_at": "2022-09-04T14:45:06.203912Z",
"structure_string": "Rb8 Mo12 S4 O52\n1.0\n13.683191 0.000000 0.000000\n0.000000 9.603677 0.000000\n0.000000 5.553511 10.206287\nRb Mo S O\n8 12 4 52\ndirect\n0.685943 0.021241 0.042567 Rb\n0.194628 0.467890 0.050710 Rb\n0.305372 0.467890 0.550710 Rb\n0.805372 0.532110 0.949290 Rb\n0.814057 0.021241 0.542567 Rb\n0.694628 0.532110 0.449290 Rb\n0.185943 0.978759 0.457433 Rb\n0.314057 0.978759 0.957433 Rb\n0.515600 0.806908 0.524790 Mo\n0.438646 0.149651 0.200823 Mo\n0.992902 0.458830 0.366200 Mo\n0.984400 0.806908 0.024790 Mo\n0.061354 0.149651 0.700823 Mo\n0.007098 0.541170 0.633800 Mo\n0.484400 0.193092 0.475210 Mo\n0.492902 0.541170 0.133800 Mo\n0.561354 0.850349 0.799177 Mo\n0.015600 0.193092 0.975210 Mo\n0.938646 0.850349 0.299177 Mo\n0.507098 0.458830 0.866200 Mo\n0.333770 0.750199 0.750608 S\n0.666230 0.249801 0.249392 S\n0.166230 0.750199 0.250608 S\n0.833770 0.249801 0.749392 S\n0.856082 0.423029 0.664391 O\n0.126880 0.610183 0.602243 O\n0.398399 0.843220 0.795083 O\n0.313157 0.168745 0.215772 O\n0.464360 0.329983 0.284244 O\n0.101601 0.843220 0.295083 O\n0.601601 0.156780 0.204917 O\n0.638761 0.825035 0.483970 O\n0.541076 0.638733 0.951984 O\n0.143918 0.576971 0.335609 O\n0.356082 0.576971 0.835609 O\n0.359373 0.796854 0.610465 O\n0.964115 0.987088 0.108915 O\n0.626880 0.389817 0.897757 O\n0.640627 0.203146 0.389535 O\n0.186843 0.168745 0.715772 O\n0.643918 0.423029 0.164391 O\n0.550377 0.971842 0.870224 O\n0.373120 0.610183 0.102243 O\n0.524928 0.325324 0.526038 O\n0.140627 0.796854 0.110465 O\n0.898399 0.156780 0.704917 O\n0.454457 0.346590 0.802713 O\n0.768225 0.218037 0.237118 O\n0.535640 0.670017 0.715756 O\n0.449623 0.028158 0.129776 O\n0.475072 0.674676 0.473962 O\n0.813157 0.831255 0.284228 O\n0.041076 0.361267 0.548016 O\n0.268225 0.781963 0.262882 O\n0.231775 0.781963 0.762882 O\n0.731775 0.218037 0.737118 O\n0.954457 0.653410 0.697287 O\n0.458924 0.361267 0.048016 O\n0.949623 0.971842 0.370224 O\n0.535885 0.987088 0.608915 O\n0.861239 0.825035 0.983970 O\n0.859373 0.203146 0.889535 O\n0.873120 0.389817 0.397757 O\n0.545543 0.653410 0.197287 O\n0.975072 0.325324 0.026038 O\n0.361239 0.174965 0.516030 O\n0.138761 0.174965 0.016030 O\n0.464115 0.012912 0.391085 O\n0.964360 0.670017 0.215756 O\n0.045543 0.346590 0.302713 O\n0.035885 0.012912 0.891085 O\n0.686843 0.831255 0.784228 O\n0.050377 0.028158 0.629776 O\n0.958924 0.638733 0.451984 O\n0.035640 0.329983 0.784244 O\n0.024928 0.674676 0.973962 O\n",
"nsites": 76,
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"elements": [
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],
"chemical_system": "Mo-O-Rb-S",
"density": 3.460805795176119,
"density_atomic": 0.056665781354714305,
"volume": 1341.1974243195923,
"volume_molar": 10.627473258160567,
"formula_full": "Rb8 Mo12 S4 O52",
"formula_reduced": "Rb2Mo3SO13",
"formula_anonymous": "AB2C3D13",
"energy": -568.43707063,
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"updated_at": "2021-11-28T01:36:47.853000Z",
"spacegroup": 14
},
{
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