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{
"id": "mp-14836",
"created_at": "2022-09-04T14:39:11.967655Z",
"structure_string": "Pr16 Si8 Se12 O28\n1.0\n-6.131574 6.131574 7.328695\n6.131574 -6.131574 7.328695\n6.131574 6.131574 -7.328695\nPr Si Se O\n16 8 12 28\ndirect\n0.922370 0.422370 0.844740 Pr\n0.172370 0.827630 0.000000 Pr\n0.827630 0.172370 0.000000 Pr\n0.577630 0.077630 0.155260 Pr\n0.827630 0.827630 0.655260 Pr\n0.577630 0.422370 0.500000 Pr\n0.922370 0.077630 0.500000 Pr\n0.172370 0.172370 0.344740 Pr\n0.540778 0.301014 0.760236 Pr\n0.540778 0.780542 0.239764 Pr\n0.698986 0.459222 0.239764 Pr\n0.530542 0.790778 0.739764 Pr\n0.051014 0.790778 0.260236 Pr\n0.209222 0.469458 0.260236 Pr\n0.209222 0.948986 0.739764 Pr\n0.219458 0.459222 0.760236 Pr\n0.781101 0.904906 0.123805 Si\n0.781101 0.657296 0.876195 Si\n0.095094 0.218899 0.876195 Si\n0.407296 0.031101 0.376195 Si\n0.654906 0.031101 0.623805 Si\n0.968899 0.592704 0.623805 Si\n0.968899 0.345094 0.376195 Si\n0.342704 0.218899 0.123805 Si\n0.000000 0.000000 0.000000 Se\n0.750000 0.250000 0.500000 Se\n0.250000 0.750000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n0.375000 0.478654 0.603654 Se\n0.228654 0.125000 0.603654 Se\n0.521346 0.625000 0.396346 Se\n0.875000 0.771346 0.396346 Se\n0.375000 0.771346 0.896346 Se\n0.521346 0.125000 0.896346 Se\n0.228654 0.625000 0.103654 Se\n0.875000 0.478654 0.103654 Se\n0.264609 0.264609 0.000000 O\n0.014609 0.514609 0.500000 O\n0.485391 0.985391 0.500000 O\n0.735391 0.735391 0.000000 O\n0.705363 0.480326 0.774963 O\n0.705363 0.930400 0.225037 O\n0.519674 0.294637 0.225037 O\n0.680400 0.955363 0.725037 O\n0.230326 0.955363 0.274963 O\n0.044637 0.319600 0.274963 O\n0.044637 0.769674 0.725037 O\n0.069600 0.294637 0.774963 O\n0.798921 0.557138 0.522929 O\n0.034208 0.275992 0.477071 O\n0.442862 0.201079 0.477071 O\n0.025992 0.048921 0.741784 O\n0.307138 0.284208 0.258216 O\n0.951079 0.974008 0.258216 O\n0.715792 0.692862 0.741784 O\n0.724008 0.965792 0.522929 O\n0.951079 0.692862 0.977071 O\n0.715792 0.974008 0.022929 O\n0.307138 0.048921 0.022929 O\n0.724008 0.201079 0.758216 O\n0.442862 0.965792 0.241784 O\n0.798921 0.275992 0.241784 O\n0.034208 0.557138 0.758216 O\n0.025992 0.284208 0.977071 O\n",
"nsites": 64,
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"elements": [
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"Si",
"Se",
"O"
],
"chemical_system": "O-Pr-Se-Si",
"density": 5.837913677272693,
"density_atomic": 0.05806967384008718,
"volume": 1102.124323553871,
"volume_molar": 10.370543455408116,
"formula_full": "Pr16 Si8 Se12 O28",
"formula_reduced": "Pr4Si2Se3O7",
"formula_anonymous": "A2B3C4D7",
"energy": -503.53653129,
"energy_per_atom": -7.86775830140625,
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"band_gap": 2.3437,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.009000Z",
"spacegroup": 141
},
{
"id": "mp-6058",
"created_at": "2022-09-04T14:39:11.976065Z",
"structure_string": "K2 Na1 Sc1 F6\n1.0\n0.000000 4.304855 4.304855\n4.304855 0.000000 4.304855\n4.304855 4.304855 0.000000\nK Na Sc F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.235826 0.235826 0.764174 F\n0.235826 0.764174 0.764174 F\n0.764175 0.764175 0.235826 F\n0.235826 0.764175 0.235826 F\n0.764174 0.235826 0.764174 F\n0.764174 0.235826 0.235826 F\n",
"nsites": 10,
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"elements": [
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"Na",
"Sc",
"F"
],
"chemical_system": "F-K-Na-Sc",
"density": 2.707312996043321,
"density_atomic": 0.06267501132729736,
"volume": 159.55322206131964,
"volume_molar": 9.608519619648042,
"formula_full": "K2 Na1 Sc1 F6",
"formula_reduced": "K2NaScF6",
"formula_anonymous": "ABC2D6",
"energy": -57.07995066000001,
"energy_per_atom": -5.7079950660000005,
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"updated_at": "2021-11-28T01:34:32.187000Z",
"spacegroup": 225
},
{
"id": "mp-776469",
"created_at": "2022-09-04T14:40:40.299654Z",
"structure_string": "Li8 Mn8 P16 O56\n1.0\n9.738210 0.000000 0.000000\n-0.134792 9.748951 0.000000\n-0.003623 -2.403912 10.864966\nLi Mn P O\n8 8 16 56\ndirect\n0.571658 0.166868 0.538537 Li\n0.390215 0.407422 0.972069 Li\n0.063989 0.362186 0.476885 Li\n0.605472 0.588273 0.029875 Li\n0.908721 0.648811 0.045090 Li\n0.097716 0.915288 0.974805 Li\n0.413392 0.825345 0.453989 Li\n0.719378 0.880024 0.548836 Li\n0.073808 0.199769 0.671878 Mn\n0.788788 0.257932 0.828970 Mn\n0.278294 0.225992 0.168958 Mn\n0.573445 0.304989 0.326907 Mn\n0.427363 0.702533 0.677661 Mn\n0.721470 0.769740 0.834249 Mn\n0.216311 0.734419 0.169707 Mn\n0.930171 0.805148 0.333851 Mn\n0.554243 0.025013 0.757059 P\n0.285550 0.115077 0.881801 P\n0.070598 0.066059 0.244664 P\n0.851417 0.127173 0.431667 P\n0.356182 0.381701 0.574217 P\n0.575728 0.434611 0.759475 P\n0.942849 0.522612 0.749123 P\n0.791384 0.378863 0.114913 P\n0.207879 0.615965 0.885085 P\n0.061484 0.468521 0.240539 P\n0.425851 0.564883 0.240287 P\n0.652521 0.625125 0.419696 P\n0.144416 0.877489 0.572755 P\n0.925366 0.929849 0.758803 P\n0.715308 0.889396 0.115455 P\n0.445941 0.975820 0.247441 P\n0.583323 0.017475 0.622724 O\n0.152799 0.034276 0.569995 O\n0.912208 0.077978 0.733763 O\n0.656480 0.112416 0.848070 O\n0.409947 0.098827 0.782422 O\n0.174963 0.187517 0.819092 O\n0.340931 0.222271 0.997864 O\n0.744821 0.024693 0.082858 O\n0.926097 0.124208 0.300793 O\n0.080094 0.066601 0.110425 O\n0.450349 0.126535 0.216052 O\n0.711580 0.188449 0.417471 O\n0.181953 0.172550 0.310233 O\n0.946725 0.216819 0.529422 O\n0.446163 0.294696 0.471903 O\n0.683034 0.324360 0.698822 O\n0.212882 0.323241 0.583462 O\n0.951764 0.370571 0.783930 O\n0.430955 0.369214 0.700694 O\n0.567088 0.434792 0.894849 O\n0.233476 0.479553 0.919060 O\n0.841230 0.274601 0.999591 O\n0.669627 0.317620 0.176534 O\n0.911898 0.395880 0.215959 O\n0.408005 0.420764 0.271748 O\n0.158165 0.376457 0.148225 O\n0.914750 0.517784 0.618200 O\n0.661271 0.472701 0.429438 O\n0.351709 0.538914 0.570826 O\n0.090891 0.483025 0.373020 O\n0.849946 0.611534 0.850704 O\n0.593033 0.580476 0.729189 O\n0.092231 0.595273 0.779835 O\n0.328012 0.684870 0.829594 O\n0.144066 0.724535 0.998896 O\n0.768486 0.522761 0.089243 O\n0.428867 0.566327 0.105035 O\n0.571818 0.629816 0.293516 O\n0.052792 0.615183 0.198282 O\n0.791379 0.693926 0.406657 O\n0.318660 0.675379 0.302911 O\n0.567928 0.720301 0.522243 O\n0.063157 0.790898 0.463818 O\n0.804701 0.833538 0.694402 O\n0.286930 0.820333 0.586580 O\n0.543719 0.871695 0.785098 O\n0.924760 0.912697 0.890018 O\n0.064268 0.864456 0.696797 O\n0.253962 0.974765 0.906318 O\n0.664641 0.770076 0.002580 O\n0.830807 0.815908 0.176994 O\n0.591652 0.901241 0.213725 O\n0.341180 0.886941 0.157341 O\n0.081900 0.915681 0.272690 O\n0.837260 0.976108 0.447768 O\n0.428151 0.980957 0.381608 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.0370971724394162,
"density_atomic": 0.08531340531399548,
"volume": 1031.4908855896272,
"volume_molar": 7.058844665542944,
"formula_full": "Li8 Mn8 P16 O56",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -672.1320381500001,
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"updated_at": "2021-11-28T01:35:03.026000Z",
"spacegroup": 1
},
{
"id": "mp-560757",
"created_at": "2022-09-04T14:39:12.095578Z",
"structure_string": "Ni6 Mo4 Se2 O22\n1.0\n6.549928 0.000000 0.000000\n0.592426 6.525939 0.000000\n0.643546 2.742898 9.768716\nNi Mo Se O\n6 4 2 22\ndirect\n0.271455 0.813684 0.386154 Ni\n0.536641 0.804769 0.126553 Ni\n0.167920 0.177977 0.129630 Ni\n0.463359 0.195231 0.873447 Ni\n0.728545 0.186316 0.613846 Ni\n0.832080 0.822023 0.870370 Ni\n0.287605 0.213356 0.500624 Mo\n0.610315 0.208333 0.233612 Mo\n0.712395 0.786644 0.499376 Mo\n0.389685 0.791667 0.766388 Mo\n0.968593 0.355436 0.819704 Se\n0.031407 0.644564 0.180296 Se\n0.297076 0.491380 0.443130 O\n0.488432 0.137434 0.086603 O\n0.873078 0.169980 0.195070 O\n0.282225 0.147901 0.325434 O\n0.029829 0.181159 0.556461 O\n0.853137 0.808173 0.070610 O\n0.970171 0.818841 0.443539 O\n0.414913 0.156034 0.676209 O\n0.625060 0.149945 0.435734 O\n0.126922 0.830020 0.804930 O\n0.146863 0.191827 0.929390 O\n0.702924 0.508620 0.556870 O\n0.434430 0.513877 0.809001 O\n0.717775 0.852099 0.674566 O\n0.585087 0.843966 0.323791 O\n0.217274 0.833930 0.184785 O\n0.782726 0.166070 0.815215 O\n0.374940 0.850055 0.564266 O\n0.511568 0.862566 0.913397 O\n0.831841 0.495351 0.915194 O\n0.168159 0.504649 0.084806 O\n0.565570 0.486123 0.190999 O\n",
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],
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"density": 4.954386529258759,
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"formula_full": "Ni6 Mo4 Se2 O22",
"formula_reduced": "Ni3Mo2SeO11",
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"spacegroup": 2
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{
"id": "mp-1034210",
"created_at": "2022-09-04T14:39:12.146427Z",
"structure_string": "Mg14 Ti1 Si1 O16\n1.0\n8.643141 0.000000 0.000000\n0.000000 8.617205 -0.000000\n0.000000 -0.000000 4.280397\nMg Ti Si O\n14 1 1 16\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.250373 0.500000 Mg\n0.000000 0.749627 0.500000 Mg\n0.500000 0.250134 0.500000 Mg\n0.500000 0.749866 0.500000 Mg\n0.252595 0.000000 0.500000 Mg\n0.253052 0.500000 0.500000 Mg\n0.747405 0.000000 0.500000 Mg\n0.746948 0.500000 0.500000 Mg\n0.252122 0.249286 -0.000000 Mg\n0.252122 0.750714 -0.000000 Mg\n0.747878 0.249286 0.000000 Mg\n0.747878 0.750714 0.000000 Mg\n0.000000 0.000000 -0.000000 Ti\n0.000000 0.500000 -0.000000 Si\n0.258635 0.000000 0.000000 O\n0.262852 0.500000 0.000000 O\n0.741365 0.000000 -0.000000 O\n0.737148 0.500000 -0.000000 O\n0.248267 0.250254 0.500000 O\n0.248267 0.749746 0.500000 O\n0.751733 0.250254 0.500000 O\n0.751733 0.749746 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.247829 0.000000 O\n0.000000 0.752171 -0.000000 O\n0.500000 0.249206 0.000000 O\n0.500000 0.750794 -0.000000 O\n",
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"formula_full": "Mg14 Ti1 Si1 O16",
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{
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{
"id": "mp-1519994",
"created_at": "2022-09-04T14:39:07.337040Z",
"structure_string": "Sr2 La2 Eu2 Nb2 O12\n1.0\n5.903515 0.006295 -0.030428\n-0.002254 6.080752 0.016135\n-0.057229 0.009621 8.476994\nSr La Eu Nb O\n2 2 2 2 12\ndirect\n0.987164 0.050062 0.250134 Sr\n0.012836 0.949938 0.749866 Sr\n0.000000 0.500000 -0.000000 La\n0.500000 -0.000000 0.500000 La\n0.516296 0.552747 0.248587 Eu\n0.483704 0.447253 0.751413 Eu\n0.500000 -0.000000 -0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.221535 0.182865 0.946040 O\n0.277943 0.681235 0.558641 O\n0.778465 0.817135 0.053960 O\n0.722057 0.318765 0.441359 O\n0.327859 0.718628 0.938874 O\n0.175521 0.221556 0.560108 O\n0.672141 0.281372 0.061126 O\n0.824479 0.778444 0.439892 O\n0.396687 0.954528 0.226982 O\n0.112913 0.462312 0.273769 O\n0.603313 0.045472 0.773019 O\n0.887087 0.537688 0.726231 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"La",
"Eu",
"Nb",
"O"
],
"chemical_system": "Eu-La-Nb-O-Sr",
"density": 6.192541280446345,
"density_atomic": 0.06572588058057889,
"volume": 304.2941353289336,
"volume_molar": 9.162510576966636,
"formula_full": "Sr2 La2 Eu2 Nb2 O12",
"formula_reduced": "SrLaEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -181.4692294,
"energy_per_atom": -9.07346147,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.2252294,
"band_gap": 0.2374999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.386000Z",
"spacegroup": 2
},
{
"id": "mp-1200077",
"created_at": "2022-09-04T14:39:25.700707Z",
"structure_string": "Mn8 P16 O40\n1.0\n7.792612 0.000000 0.000000\n0.000000 11.654022 0.000000\n0.000000 7.681604 13.360222\nMn P O\n8 16 40\ndirect\n0.610405 0.346707 0.682808 Mn\n0.889595 0.346707 0.182808 Mn\n0.389595 0.653293 0.317192 Mn\n0.110405 0.653293 0.817192 Mn\n0.764174 0.179412 0.954692 Mn\n0.735826 0.179412 0.454692 Mn\n0.235826 0.820588 0.045308 Mn\n0.264174 0.820588 0.545308 Mn\n0.953274 0.468525 0.732711 P\n0.546726 0.468525 0.232711 P\n0.046726 0.531475 0.267289 P\n0.453274 0.531475 0.767289 P\n0.732535 0.642990 0.456253 P\n0.767465 0.642990 0.956253 P\n0.267465 0.357010 0.543747 P\n0.232535 0.357010 0.043747 P\n0.677704 0.864206 0.135613 P\n0.822296 0.864206 0.635613 P\n0.322296 0.135794 0.864387 P\n0.177704 0.135794 0.364387 P\n0.663570 0.080388 0.277286 P\n0.836430 0.080388 0.777286 P\n0.336430 0.919612 0.722714 P\n0.163570 0.919612 0.222714 P\n0.967117 0.513070 0.810168 O\n0.532883 0.513070 0.310168 O\n0.032883 0.486930 0.189832 O\n0.467117 0.486930 0.689832 O\n0.797100 0.375000 0.761305 O\n0.702900 0.375000 0.261305 O\n0.202900 0.625000 0.238695 O\n0.297100 0.625000 0.738695 O\n0.717750 0.505147 0.545074 O\n0.782250 0.505147 0.045074 O\n0.282250 0.494853 0.454926 O\n0.217750 0.494853 0.954926 O\n0.587879 0.691507 0.378646 O\n0.912121 0.691507 0.878646 O\n0.412121 0.308493 0.621354 O\n0.087879 0.308493 0.121354 O\n0.664851 0.011141 0.057103 O\n0.835149 0.011141 0.557103 O\n0.335149 0.988859 0.942897 O\n0.164851 0.988859 0.442897 O\n0.501047 0.801771 0.166915 O\n0.998953 0.801771 0.666915 O\n0.498953 0.198229 0.833085 O\n0.001047 0.198229 0.333085 O\n0.667641 0.080080 0.375231 O\n0.832359 0.080080 0.875231 O\n0.332359 0.919920 0.624769 O\n0.167641 0.919920 0.124769 O\n0.754262 0.197451 0.188659 O\n0.745738 0.197451 0.688659 O\n0.245738 0.802549 0.811341 O\n0.254262 0.802549 0.311341 O\n0.631378 0.283034 0.960106 O\n0.868622 0.283034 0.460106 O\n0.368622 0.716966 0.039894 O\n0.131378 0.716966 0.539894 O\n0.967692 0.191895 0.973330 O\n0.532308 0.191895 0.473330 O\n0.032308 0.808105 0.026670 O\n0.467692 0.808105 0.526670 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.1556278745787036,
"density_atomic": 0.05274817189683747,
"volume": 1213.3121907081131,
"volume_molar": 11.416776247294097,
"formula_full": "Mn8 P16 O40",
"formula_reduced": "MnP2O5",
"formula_anonymous": "AB2C5",
"energy": -465.8014758,
"energy_per_atom": -7.278148059375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.9774758,
"band_gap": 0.3387,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9974774,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.709000Z",
"spacegroup": 14
}
]
}