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{
"id": "mp-1214217",
"created_at": "2022-09-04T14:42:28.907364Z",
"structure_string": "C12 Cl24\n1.0\n6.434659 0.000000 0.000000\n0.000000 11.333190 0.000000\n0.000000 4.964973 12.113442\nC Cl\n12 24\ndirect\n0.170888 0.678747 0.510252 C\n0.829112 0.321253 0.489748 C\n0.670888 0.321253 0.989748 C\n0.329112 0.678747 0.010252 C\n0.962807 0.749466 0.505303 C\n0.037193 0.250534 0.494697 C\n0.462807 0.250534 0.994697 C\n0.537193 0.749466 0.005303 C\n0.329632 0.824299 0.983249 C\n0.670368 0.175701 0.016751 C\n0.829632 0.175701 0.516751 C\n0.170368 0.824299 0.483249 C\n0.828273 0.724726 0.627531 Cl\n0.171727 0.275274 0.372469 Cl\n0.328273 0.275274 0.872469 Cl\n0.671727 0.724726 0.127531 Cl\n0.270815 0.928267 0.849037 Cl\n0.729185 0.071733 0.150963 Cl\n0.770815 0.071733 0.650963 Cl\n0.229185 0.928267 0.349037 Cl\n0.262822 0.575907 0.638476 Cl\n0.737178 0.424093 0.361524 Cl\n0.762822 0.424093 0.861524 Cl\n0.237178 0.575907 0.138476 Cl\n0.205859 0.228837 0.604656 Cl\n0.794141 0.771163 0.395344 Cl\n0.705859 0.771163 0.895344 Cl\n0.294141 0.228837 0.104656 Cl\n0.270589 0.624996 0.905103 Cl\n0.729411 0.375004 0.094897 Cl\n0.770589 0.375004 0.594897 Cl\n0.229411 0.624996 0.405103 Cl\n0.260690 0.880000 0.582217 Cl\n0.739310 0.120000 0.417783 Cl\n0.760690 0.120000 0.917783 Cl\n0.239310 0.880000 0.082217 Cl\n",
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"spacegroup": 14
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{
"id": "mp-1207114",
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"elements": [
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"density": 5.623045560699668,
"density_atomic": 0.07557857150633793,
"volume": 132.31263572058137,
"volume_molar": 7.96805316635945,
"formula_full": "K2 Ta1 Nb1 O6",
"formula_reduced": "K2TaNbO6",
"formula_anonymous": "ABC2D6",
"energy": -83.46772075000001,
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"spacegroup": 225
},
{
"id": "mp-1238269",
"created_at": "2022-09-04T14:42:29.264495Z",
"structure_string": "Tl8 C2 O10\n1.0\n5.474138 -6.061110 0.000000\n5.474138 6.061110 0.000000\n0.000000 0.000000 8.586635\nTl C O\n8 2 10\ndirect\n0.683249 0.822827 0.919476 Tl\n0.177173 0.316751 0.919476 Tl\n0.316751 0.177173 0.419476 Tl\n0.822827 0.683249 0.419476 Tl\n0.219847 0.780153 0.538755 Tl\n0.780153 0.219847 0.038755 Tl\n0.758531 0.241469 0.665002 Tl\n0.241469 0.758531 0.165002 Tl\n0.055145 0.944855 0.759927 C\n0.944855 0.055145 0.259927 C\n0.608022 0.098285 0.882427 O\n0.901715 0.391978 0.882427 O\n0.391978 0.901715 0.382427 O\n0.098285 0.608022 0.382427 O\n0.973471 0.026529 0.855604 O\n0.026529 0.973471 0.355604 O\n0.200730 0.005307 0.709853 O\n0.994693 0.799270 0.709853 O\n0.799270 0.994693 0.209853 O\n0.005307 0.200730 0.209853 O\n",
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"elements": [
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"formula_full": "Tl8 C2 O10",
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},
{
"id": "mp-38418",
"created_at": "2022-09-04T14:42:29.267423Z",
"structure_string": "Tm4 Ti4 O14\n1.0\n0.000000 5.042290 5.042290\n5.042290 0.000000 5.042290\n5.042290 5.042290 0.000000\nTm Ti O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Tm\n0.125000 0.125000 0.625000 Tm\n0.625000 0.125000 0.125000 Tm\n0.125000 0.125000 0.125000 Tm\n0.625000 0.625000 0.625000 Ti\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.707494 0.292506 0.292506 O\n0.292506 0.292506 0.707494 O\n0.542506 0.542506 0.957494 O\n0.957494 0.542506 0.542506 O\n0.250000 0.250000 0.250000 O\n0.707494 0.292506 0.707494 O\n0.542506 0.957494 0.542506 O\n0.957494 0.542506 0.957494 O\n0.542506 0.957494 0.957494 O\n0.957494 0.957494 0.542506 O\n0.292506 0.707494 0.292506 O\n0.000000 0.000000 0.000000 O\n0.707494 0.707494 0.292506 O\n0.292506 0.707494 0.707494 O\n",
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"elements": [
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"density": 7.067056811908177,
"density_atomic": 0.08580433415715476,
"volume": 256.397304589602,
"volume_molar": 7.018457539650807,
"formula_full": "Tm4 Ti4 O14",
"formula_reduced": "Tm2Ti2O7",
"formula_anonymous": "A2B2C7",
"energy": -202.05911976,
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"updated_at": "2021-11-28T01:35:48.061000Z",
"spacegroup": 227
},
{
"id": "mp-863713",
"created_at": "2022-09-04T14:42:29.335776Z",
"structure_string": "Pm2 Ni1 Ir1\n1.0\n0.000000 3.496251 3.496251\n3.496251 0.000000 3.496251\n3.496251 3.496251 0.000000\nPm Ni Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ir\n",
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"elements": [
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"chemical_system": "Ir-Ni-Pm",
"density": 10.508400650639345,
"density_atomic": 0.046797449560958715,
"volume": 85.4747435496366,
"volume_molar": 12.86852342702034,
"formula_full": "Pm2 Ni1 Ir1",
"formula_reduced": "Pm2NiIr",
"formula_anonymous": "ABC2",
"energy": -26.07367424,
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"spacegroup": 225
},
{
"id": "mp-1233466",
"created_at": "2022-09-04T14:42:29.337776Z",
"structure_string": "Ba1 Mg1 Al3 P2 H2 O14\n1.0\n5.302889 3.322761 -3.616550\n-5.304704 3.325982 3.615801\n0.246315 -0.000868 7.645605\nBa Mg Al P H O\n1 1 3 2 2 14\ndirect\n0.943331 0.057578 0.974021 Ba\n0.237939 0.760820 0.150548 Mg\n0.990443 0.009352 0.514614 Al\n0.504027 0.008031 0.492658 Al\n0.991374 0.495644 0.492477 Al\n0.279763 0.720155 0.857356 P\n0.716562 0.282712 0.112875 P\n0.392736 0.606970 0.544575 H\n0.660484 0.338870 0.620826 H\n0.366295 0.633162 0.093641 O\n0.655905 0.343211 0.882468 O\n0.143637 0.856221 0.809884 O\n0.860085 0.139590 0.225813 O\n0.112930 0.508001 0.767058 O\n0.492184 0.886760 0.767435 O\n0.484741 0.118666 0.194934 O\n0.880668 0.514585 0.194878 O\n0.302639 0.696970 0.451098 O\n0.686207 0.313167 0.520269 O\n0.741820 0.924949 0.587465 O\n0.074779 0.258025 0.587397 O\n0.974125 0.794213 0.409378 O\n0.205313 0.025098 0.409760 O\n",
"nsites": 23,
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"elements": [
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"formula_full": "Ba1 Mg1 Al3 P2 H2 O14",
"formula_reduced": "BaMgAl3P2(HO7)2",
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"spacegroup": 8
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{
"id": "mp-972121",
"created_at": "2022-09-04T14:42:28.848880Z",
"structure_string": "Tm1 Al8 Cr4\n1.0\n-4.442514 4.442514 2.525846\n4.442514 -4.442514 2.525846\n4.442514 4.442514 -2.525846\nTm Al Cr\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Tm\n0.721240 0.500000 0.221240 Al\n0.500000 0.278760 0.778760 Al\n0.335603 0.000000 0.335603 Al\n0.000000 0.664397 0.664397 Al\n0.664397 0.000000 0.664397 Al\n0.000000 0.335603 0.335603 Al\n0.500000 0.721240 0.221240 Al\n0.278760 0.500000 0.778760 Al\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n",
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],
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"formula_full": "Tm1 Al8 Cr4",
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{
"id": "mp-1023517",
"created_at": "2022-09-04T14:42:28.859217Z",
"structure_string": "Rb1 Mg15\n1.0\n3.314284 -5.740508 0.000000\n3.314284 5.740508 0.000000\n0.000000 0.000000 10.620304\nRb Mg\n1 15\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Mg\n0.007576 0.503788 0.500000 Mg\n0.997470 0.498735 0.000000 Mg\n0.496212 0.503788 0.500000 Mg\n0.501265 0.498735 0.000000 Mg\n0.496212 0.992424 0.500000 Mg\n0.501265 0.002530 0.000000 Mg\n0.172247 0.344493 0.235075 Mg\n0.172247 0.344493 0.764925 Mg\n0.172247 0.827753 0.235075 Mg\n0.172247 0.827753 0.764925 Mg\n0.655507 0.827753 0.235075 Mg\n0.655507 0.827753 0.764925 Mg\n0.666667 0.333333 0.253290 Mg\n0.666667 0.333333 0.746710 Mg\n",
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"formula_full": "Rb1 Mg15",
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},
{
"id": "mp-1246137",
"created_at": "2022-09-04T14:42:28.862404Z",
"structure_string": "Sr32 Mn16 N32\n1.0\n8.939127 0.000000 1.435922\n0.000000 16.399597 0.000000\n-0.626875 0.000000 11.371979\nSr Mn N\n32 16 32\ndirect\n0.354952 0.750000 0.741776 Sr\n0.645048 0.250000 0.258224 Sr\n0.751116 0.750000 0.335869 Sr\n0.248884 0.250000 0.664131 Sr\n0.023233 0.610977 0.803683 Sr\n0.976767 0.110977 0.196317 Sr\n0.976767 0.389023 0.196317 Sr\n0.023233 0.889023 0.803683 Sr\n0.662082 0.410488 0.481853 Sr\n0.337918 0.910488 0.518147 Sr\n0.337918 0.589512 0.518147 Sr\n0.662082 0.089512 0.481853 Sr\n0.637000 0.250000 0.726687 Sr\n0.363000 0.750000 0.273313 Sr\n0.337270 0.565571 0.947417 Sr\n0.662730 0.065571 0.052583 Sr\n0.662730 0.434429 0.052583 Sr\n0.337270 0.934429 0.947417 Sr\n-0.000000 0.500000 0.500000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.299884 0.353381 0.951899 Sr\n0.700116 0.853381 0.048101 Sr\n0.700116 0.646619 0.048101 Sr\n0.299884 0.146619 0.951899 Sr\n0.966987 0.371576 0.786968 Sr\n0.033013 0.871576 0.213032 Sr\n0.033013 0.628424 0.213032 Sr\n0.966987 0.128424 0.786968 Sr\n0.712243 0.621958 0.629046 Sr\n0.287757 0.121958 0.370954 Sr\n0.287757 0.378042 0.370954 Sr\n0.712243 0.878042 0.629046 Sr\n0.996024 0.750000 0.999177 Mn\n0.003976 0.250000 0.000823 Mn\n0.683831 0.543745 0.285506 Mn\n0.316169 0.043745 0.714494 Mn\n0.316169 0.456255 0.714494 Mn\n0.683831 0.956255 0.285506 Mn\n0.900121 0.250000 0.487150 Mn\n0.099879 0.750000 0.512850 Mn\n0.570867 0.459822 0.763734 Mn\n0.429133 0.959822 0.236266 Mn\n0.429133 0.540178 0.236266 Mn\n0.570867 0.040178 0.763734 Mn\n0.507393 0.750000 0.521797 Mn\n0.492607 0.250000 0.478203 Mn\n0.738733 0.250000 0.999022 Mn\n0.261267 0.750000 0.000978 Mn\n0.688640 0.250000 0.492070 N\n0.311360 0.750000 0.507930 N\n0.890241 0.750000 0.884448 N\n0.109759 0.250000 0.115552 N\n0.552658 0.454823 0.286961 N\n0.447342 0.954823 0.713039 N\n0.447342 0.545177 0.713039 N\n0.552658 0.045177 0.286961 N\n0.182512 0.467977 0.836159 N\n0.817488 0.967977 0.163841 N\n0.817488 0.532023 0.163841 N\n0.182512 0.032023 0.836159 N\n0.757705 0.558936 0.420234 N\n0.242295 0.058936 0.579766 N\n0.242295 0.441064 0.579766 N\n0.757705 0.941064 0.420234 N\n0.442643 0.370402 0.746363 N\n0.557357 0.870402 0.253637 N\n0.557357 0.629598 0.253637 N\n0.442643 0.129598 0.746363 N\n0.127132 0.662923 0.995249 N\n0.872868 0.162923 0.004751 N\n0.872868 0.337077 0.004751 N\n0.127132 0.837077 0.995249 N\n0.875843 0.750000 0.133923 N\n0.124157 0.250000 0.866077 N\n0.942930 0.346837 0.411853 N\n0.057070 0.846837 0.588147 N\n0.057070 0.653163 0.588147 N\n0.942930 0.153163 0.411853 N\n0.063374 0.750000 0.363862 N\n0.936626 0.250000 0.636138 N\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Mn-N-Sr",
"density": 4.078663858958411,
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"volume": 1681.872283317386,
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"formula_full": "Sr32 Mn16 N32",
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},
{
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"formula_full": "Sr2 Cu4 Te4 Cl4 O12",
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},
{
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],
"chemical_system": "Dy-Ga-Ge-Mn",
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"formula_full": "Dy1 Mn6 Ga1 Ge5",
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{
"id": "mp-555507",
"created_at": "2022-09-04T14:42:26.638595Z",
"structure_string": "Sr20 Al4 Cl2 F50\n1.0\n0.000000 8.306089 8.306089\n8.306089 0.000000 8.306089\n8.306089 8.306089 0.000000\nSr Al Cl F\n20 4 2 50\ndirect\n0.914511 0.914511 0.914511 Sr\n0.305774 0.694226 0.694226 Sr\n0.944226 0.944226 0.555774 Sr\n0.555774 0.944226 0.944226 Sr\n0.335489 0.335489 0.993533 Sr\n0.335489 0.993533 0.335489 Sr\n0.993533 0.335489 0.335489 Sr\n0.944226 0.555774 0.944226 Sr\n0.335489 0.335489 0.335489 Sr\n0.555774 0.555774 0.944226 Sr\n0.694226 0.694226 0.305774 Sr\n0.305774 0.694226 0.305774 Sr\n0.305774 0.305774 0.694226 Sr\n0.944226 0.555774 0.555774 Sr\n0.555774 0.944226 0.555774 Sr\n0.914511 0.256467 0.914511 Sr\n0.256467 0.914511 0.914511 Sr\n0.914511 0.914511 0.256467 Sr\n0.694226 0.305774 0.305774 Sr\n0.694226 0.305774 0.694226 Sr\n0.125000 0.125000 0.125000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.625000 0.125000 0.125000 Al\n0.500000 0.500000 0.500000 Cl\n0.750000 0.750000 0.750000 Cl\n0.087431 0.307037 0.518102 F\n0.482217 0.811053 0.224514 F\n0.087431 0.307037 0.087431 F\n0.162569 0.942963 0.731898 F\n0.025486 0.767783 0.438947 F\n0.518102 0.307037 0.087431 F\n0.162569 0.162569 0.942963 F\n0.087431 0.518102 0.087431 F\n0.250000 0.250000 0.250000 F\n0.224514 0.811053 0.482217 F\n0.482217 0.224514 0.482217 F\n0.307037 0.518102 0.087431 F\n0.162569 0.162569 0.731898 F\n0.025486 0.438947 0.767783 F\n0.767783 0.767783 0.025486 F\n0.767783 0.025486 0.767783 F\n0.731898 0.162569 0.162569 F\n0.438947 0.767783 0.767783 F\n0.162569 0.942963 0.162569 F\n0.942963 0.731898 0.162569 F\n0.811053 0.224514 0.482217 F\n0.000000 0.000000 0.000000 F\n0.942963 0.162569 0.731898 F\n0.087431 0.518102 0.307037 F\n0.087431 0.087431 0.307037 F\n0.811053 0.482217 0.224514 F\n0.518102 0.087431 0.087431 F\n0.482217 0.224514 0.811053 F\n0.811053 0.482217 0.482217 F\n0.767783 0.767783 0.438947 F\n0.731898 0.942963 0.162569 F\n0.224514 0.482217 0.811053 F\n0.767783 0.438947 0.767783 F\n0.482217 0.482217 0.224514 F\n0.767783 0.025486 0.438947 F\n0.307037 0.087431 0.087431 F\n0.731898 0.162569 0.942963 F\n0.162569 0.731898 0.942963 F\n0.482217 0.811053 0.482217 F\n0.438947 0.767783 0.025486 F\n0.767783 0.438947 0.025486 F\n0.087431 0.087431 0.518102 F\n0.025486 0.767783 0.767783 F\n0.162569 0.731898 0.162569 F\n0.942963 0.162569 0.162569 F\n0.307037 0.087431 0.518102 F\n0.224514 0.482217 0.482217 F\n0.438947 0.025486 0.767783 F\n0.518102 0.087431 0.307037 F\n0.482217 0.482217 0.811053 F\n",
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"density": 4.174414585343199,
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"formula_full": "Sr20 Al4 Cl2 F50",
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}
]
}