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{
"id": "mp-1221771",
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"structure_string": "Mn3 Cr3 B8\n1.0\n0.000000 0.000000 2.954557\n2.947570 0.000000 0.000000\n0.000000 12.933426 0.000000\nMn Cr B\n3 3 8\ndirect\n0.000000 0.000000 0.813977 Mn\n0.500000 0.000000 0.001017 Mn\n0.000000 0.500000 0.500521 Mn\n0.000000 0.000000 0.185821 Cr\n0.500000 0.500000 0.685932 Cr\n0.500000 0.500000 0.313850 Cr\n0.500000 0.000000 0.434149 B\n0.000000 0.500000 0.932743 B\n0.000000 0.500000 0.065558 B\n0.500000 0.000000 0.566822 B\n0.000000 0.000000 0.359990 B\n0.500000 0.500000 0.858161 B\n0.500000 0.500000 0.139845 B\n0.000000 0.000000 0.641614 B\n",
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{
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"structure_string": "Ti1 Al1 V2\n1.0\n1.599088 -2.167678 0.000000\n1.599088 2.167678 0.000000\n0.000000 0.000000 8.595073\nTi Al V\n1 1 2\ndirect\n0.500000 0.500000 0.739029 Ti\n0.000000 0.000000 0.010639 Al\n0.000000 0.000000 0.490720 V\n0.500000 0.500000 0.259612 V\n",
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{
"id": "mp-1213191",
"created_at": "2022-09-04T14:44:20.161014Z",
"structure_string": "Cs2 Ho2 W4 O16\n1.0\n5.345600 5.479161 0.000000\n-5.345600 5.479161 0.000000\n0.000000 4.868964 5.796342\nCs Ho W O\n2 2 4 16\ndirect\n0.197805 0.802195 0.750000 Cs\n0.802195 0.197805 0.250000 Cs\n0.776646 0.223354 0.750000 Ho\n0.223354 0.776646 0.250000 Ho\n0.698636 0.687290 0.782592 W\n0.301364 0.312710 0.217408 W\n0.312710 0.301364 0.717408 W\n0.687290 0.698636 0.282592 W\n0.620197 0.750329 0.564683 O\n0.379803 0.249671 0.435317 O\n0.249671 0.379803 0.935317 O\n0.750329 0.620197 0.064683 O\n0.371739 0.060750 0.876282 O\n0.628261 0.939250 0.123718 O\n0.939250 0.628261 0.623718 O\n0.060750 0.371739 0.376282 O\n0.590878 0.371336 0.963865 O\n0.409122 0.628664 0.036135 O\n0.628664 0.409122 0.536135 O\n0.371336 0.590878 0.463865 O\n0.780875 0.950953 0.700710 O\n0.219125 0.049047 0.299290 O\n0.049047 0.219125 0.799290 O\n0.950953 0.780875 0.200710 O\n",
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"elements": [
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],
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"density": 7.76135433801747,
"density_atomic": 0.07068328476822186,
"volume": 339.5427940099077,
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"formula_full": "Cs2 Ho2 W4 O16",
"formula_reduced": "CsHo(WO4)2",
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"spacegroup": 15
},
{
"id": "mp-1025461",
"created_at": "2022-09-04T14:44:20.175505Z",
"structure_string": "Pr2 Br2 O4\n1.0\n4.452782 0.000000 0.000000\n0.000000 5.174501 0.000000\n0.000000 1.924709 6.530251\nPr Br O\n2 2 4\ndirect\n0.250000 0.195079 0.654915 Pr\n0.750000 0.804921 0.345085 Pr\n0.250000 0.219968 0.098625 Br\n0.750000 0.780032 0.901375 Br\n0.250000 0.751398 0.546032 O\n0.750000 0.248602 0.453968 O\n0.250000 0.616727 0.377352 O\n0.750000 0.383273 0.622648 O\n",
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],
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"density": 5.580130193451454,
"density_atomic": 0.05316920957294863,
"volume": 150.4630229460893,
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"formula_full": "Pr2 Br2 O4",
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"updated_at": "2021-11-28T01:36:34.513000Z",
"spacegroup": 11
},
{
"id": "mp-1203506",
"created_at": "2022-09-04T14:44:20.221131Z",
"structure_string": "Mg8 H72 Se8 O68\n1.0\n20.184332 0.000000 0.000000\n0.000000 7.287589 0.000000\n0.000000 2.284481 10.293795\nMg H Se O\n8 72 8 68\ndirect\n0.350314 0.738535 0.476861 Mg\n0.850314 0.761465 0.523139 Mg\n0.649686 0.261465 0.523139 Mg\n0.149686 0.238535 0.476861 Mg\n0.379248 0.755796 0.983911 Mg\n0.879248 0.744204 0.016089 Mg\n0.620752 0.244204 0.016089 Mg\n0.120752 0.255796 0.983911 Mg\n0.405567 0.044199 0.553428 H\n0.905567 0.455801 0.446572 H\n0.594433 0.955801 0.446572 H\n0.094433 0.544199 0.553428 H\n0.309944 0.443824 0.096191 H\n0.809944 0.056176 0.903809 H\n0.690056 0.556176 0.903809 H\n0.190056 0.943824 0.096191 H\n0.305612 0.071970 0.871890 H\n0.805612 0.428030 0.128110 H\n0.694388 0.928030 0.128110 H\n0.194388 0.571970 0.871890 H\n0.264661 0.889082 0.865992 H\n0.764661 0.610918 0.134008 H\n0.735339 0.110918 0.134008 H\n0.235339 0.389082 0.865992 H\n0.555428 0.937245 0.149870 H\n0.055428 0.562755 0.850130 H\n0.444572 0.062755 0.850130 H\n0.944572 0.437245 0.149870 H\n0.495033 0.612253 0.106497 H\n0.995033 0.887747 0.893503 H\n0.504967 0.387747 0.893503 H\n0.004967 0.112253 0.106497 H\n0.426812 0.354755 0.481718 H\n0.926812 0.145245 0.518282 H\n0.573188 0.645245 0.518282 H\n0.073188 0.854755 0.481718 H\n0.448942 0.230634 0.383004 H\n0.948942 0.269366 0.616996 H\n0.551058 0.769366 0.616996 H\n0.051058 0.730634 0.383004 H\n0.442999 0.443401 0.125445 H\n0.942999 0.056599 0.874555 H\n0.557001 0.556599 0.874555 H\n0.057001 0.943401 0.125445 H\n0.266544 0.519255 0.367977 H\n0.766544 0.980745 0.632023 H\n0.733456 0.480745 0.632023 H\n0.233456 0.019255 0.367977 H\n0.320955 0.584385 0.264713 H\n0.820955 0.915615 0.735287 H\n0.679045 0.415615 0.735287 H\n0.179045 0.084385 0.264713 H\n0.262636 0.622523 0.091066 H\n0.762636 0.877477 0.908934 H\n0.737364 0.377477 0.908934 H\n0.237364 0.122523 0.091066 H\n0.482232 0.747444 0.423853 H\n0.982232 0.752556 0.576147 H\n0.517768 0.252556 0.576147 H\n0.017768 0.247444 0.423853 H\n0.238285 0.768750 0.639257 H\n0.738285 0.731250 0.360743 H\n0.761715 0.231250 0.360743 H\n0.261715 0.268750 0.639257 H\n0.389916 0.885370 0.680867 H\n0.889916 0.614630 0.319133 H\n0.610084 0.114630 0.319133 H\n0.110084 0.385370 0.680867 H\n0.219032 0.649457 0.539345 H\n0.719032 0.850543 0.460655 H\n0.780968 0.350543 0.460655 H\n0.280968 0.149457 0.539345 H\n0.442554 0.763550 0.287670 H\n0.942554 0.736450 0.712330 H\n0.557446 0.236450 0.712330 H\n0.057446 0.263550 0.287670 H\n0.508479 0.113358 0.159383 H\n0.008479 0.386642 0.840617 H\n0.491521 0.886642 0.840617 H\n0.991521 0.613358 0.159383 H\n0.366366 0.078154 0.197282 Se\n0.866366 0.421846 0.802718 Se\n0.633634 0.921846 0.802718 Se\n0.133634 0.578154 0.197282 Se\n0.372131 0.432019 0.765911 Se\n0.872131 0.067981 0.234089 Se\n0.627869 0.567981 0.234089 Se\n0.127869 0.932019 0.765911 Se\n0.313953 0.214040 0.095638 O\n0.813953 0.285960 0.904362 O\n0.686047 0.785960 0.904362 O\n0.186047 0.714040 0.095638 O\n0.389733 0.507466 0.608163 O\n0.889733 0.992534 0.391837 O\n0.610267 0.492534 0.391837 O\n0.110267 0.007466 0.608163 O\n0.433103 0.206053 0.221289 O\n0.933103 0.293947 0.778711 O\n0.566897 0.793947 0.778711 O\n0.066897 0.706053 0.221289 O\n0.326973 0.993303 0.338163 O\n0.826973 0.506697 0.661837 O\n0.673027 0.006697 0.661837 O\n0.173027 0.493303 0.338163 O\n0.301309 0.305055 0.779797 O\n0.801309 0.194945 0.220203 O\n0.698691 0.694945 0.220203 O\n0.198691 0.805055 0.779797 O\n0.554131 0.076326 0.141885 O\n0.054131 0.423674 0.858115 O\n0.445869 0.923674 0.858115 O\n0.945869 0.576326 0.141885 O\n0.433697 0.295946 0.840020 O\n0.933698 0.204054 0.159980 O\n0.566303 0.704054 0.159980 O\n0.066303 0.795946 0.840020 O\n0.395028 0.899077 0.137498 O\n0.895028 0.600923 0.862502 O\n0.604972 0.100923 0.862502 O\n0.104972 0.399077 0.137498 O\n0.377333 0.931788 0.589772 O\n0.877333 0.568212 0.410228 O\n0.622667 0.068212 0.410228 O\n0.122667 0.431788 0.589772 O\n0.309838 0.579810 0.100307 O\n0.809838 0.920190 0.899693 O\n0.690162 0.420190 0.899693 O\n0.190162 0.079810 0.100307 O\n0.361084 0.618688 0.830140 O\n0.861084 0.881312 0.169860 O\n0.638916 0.381312 0.169860 O\n0.138916 0.118688 0.830140 O\n0.302128 0.935461 0.911046 O\n0.802128 0.564539 0.088954 O\n0.697872 0.064539 0.088954 O\n0.197872 0.435461 0.911046 O\n0.450253 0.575907 0.081240 O\n0.950253 0.924093 0.918760 O\n0.549747 0.424093 0.918760 O\n0.049747 0.075907 0.081240 O\n0.312336 0.566286 0.359625 O\n0.812336 0.933714 0.640375 O\n0.687664 0.433714 0.640375 O\n0.187664 0.066286 0.359625 O\n0.440005 0.722343 0.382899 O\n0.940005 0.777657 0.617101 O\n0.559995 0.277657 0.617101 O\n0.059995 0.222343 0.382899 O\n0.449426 0.237048 0.476294 O\n0.949426 0.262952 0.523706 O\n0.550574 0.762952 0.523706 O\n0.050574 0.737048 0.476294 O\n0.254826 0.727368 0.560751 O\n0.754826 0.772632 0.439249 O\n0.745174 0.272632 0.439249 O\n0.245174 0.227368 0.560751 O\n",
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"formula_full": "Mg8 H72 Se8 O68",
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{
"id": "mp-1210828",
"created_at": "2022-09-04T14:44:20.237369Z",
"structure_string": "Lu8 Ni2\n1.0\n0.000000 5.222188 5.222188\n5.222188 0.000000 5.222188\n5.222188 5.222188 0.000000\nLu Ni\n8 2\ndirect\n0.387057 0.387057 0.387057 Lu\n0.387057 0.387057 0.838829 Lu\n0.387057 0.838829 0.387057 Lu\n0.862943 0.862943 0.411171 Lu\n0.862943 0.862943 0.862943 Lu\n0.838829 0.387057 0.387057 Lu\n0.862943 0.411171 0.862943 Lu\n0.411171 0.862943 0.862943 Lu\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n",
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{
"id": "mp-760582",
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"structure_string": "Li4 Ag2 F6\n1.0\n4.721346 2.738240 0.000000\n-4.721346 2.738240 0.000000\n0.000000 1.742733 5.237892\nLi Ag F\n4 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.844788 0.155212 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.155212 0.844788 0.500000 Li\n0.677467 0.322533 0.000000 Ag\n0.322533 0.677467 0.000000 Ag\n0.893675 0.593736 0.306082 F\n0.803955 0.803955 0.749933 F\n0.406264 0.106325 0.693918 F\n0.593736 0.893675 0.306082 F\n0.196045 0.196045 0.250067 F\n0.106325 0.406264 0.693918 F\n",
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{
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{
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{
"id": "mp-1224708",
"created_at": "2022-09-04T14:44:20.192377Z",
"structure_string": "Fe4 Pb2 Se8 O24\n1.0\n-0.625903 6.939485 -0.469432\n-5.287621 0.049762 7.803122\n5.314358 0.060238 7.707846\nFe Pb Se O\n4 2 8 24\ndirect\n0.000234 0.750421 0.751956 Fe\n0.500171 0.750175 0.248300 Fe\n0.000238 0.250422 0.251987 Fe\n0.500191 0.250162 0.748291 Fe\n0.007340 0.532224 0.481630 Pb\n0.007346 0.032258 0.981613 Pb\n0.554298 0.127415 0.132601 Se\n0.554303 0.627408 0.632618 Se\n0.446469 0.872664 0.867717 Se\n0.446467 0.372660 0.367719 Se\n0.800247 0.098101 0.578577 Se\n0.800256 0.598099 0.078593 Se\n0.198644 0.903163 0.419797 Se\n0.198632 0.403164 0.919788 Se\n0.716333 0.722189 0.711722 O\n0.716327 0.222193 0.211723 O\n0.284425 0.277321 0.288436 O\n0.284405 0.777291 0.788579 O\n0.988293 0.184291 0.478843 O\n0.988287 0.684289 0.978849 O\n0.012445 0.811480 0.520590 O\n0.012442 0.311481 0.020592 O\n0.654976 0.624266 0.468026 O\n0.654973 0.124273 0.968016 O\n0.347744 0.376007 0.532088 O\n0.347748 0.876010 0.032082 O\n0.928472 0.963852 0.741675 O\n0.928573 0.463885 0.241689 O\n0.071302 0.035299 0.256795 O\n0.071255 0.535348 0.756727 O\n0.591881 0.943962 0.265879 O\n0.591881 0.443950 0.765880 O\n0.402213 0.056382 0.735977 O\n0.402210 0.556376 0.235972 O\n0.749839 0.233200 0.657712 O\n0.749845 0.733203 0.157718 O\n0.250548 0.762156 0.347525 O\n0.250547 0.262157 0.847516 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"Pb",
"Se",
"O"
],
"chemical_system": "Fe-O-Pb-Se",
"density": 4.809055309450831,
"density_atomic": 0.06655862788794302,
"volume": 570.9252309704484,
"volume_molar": 9.047873958788294,
"formula_full": "Fe4 Pb2 Se8 O24",
"formula_reduced": "Fe2Pb(SeO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -242.61846748,
"energy_per_atom": -6.384696512631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.10646748,
"band_gap": 1.8645,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.877000Z",
"spacegroup": 1
},
{
"id": "mp-1018119",
"created_at": "2022-09-04T14:44:20.196536Z",
"structure_string": "V1 Co1 Sn1\n1.0\n0.000000 2.969049 2.969049\n2.969049 0.000000 2.969049\n2.969049 2.969049 0.000000\nV Co Sn\n1 1 1\ndirect\n0.250000 0.250000 0.250000 V\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 3,
"nelements": 3,
"elements": [
"V",
"Co",
"Sn"
],
"chemical_system": "Co-Sn-V",
"density": 7.251271317014256,
"density_atomic": 0.05731115537954264,
"volume": 52.34583005930565,
"volume_molar": 10.507798560539257,
"formula_full": "V1 Co1 Sn1",
"formula_reduced": "VCoSn",
"formula_anonymous": "ABC",
"energy": -18.83174062,
"energy_per_atom": -6.2772468733333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.83174062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.161000Z",
"spacegroup": 216
},
{
"id": "mp-1220106",
"created_at": "2022-09-04T14:44:20.197821Z",
"structure_string": "Pr12 Si5 Se28\n1.0\n-10.699820 0.000000 0.000000\n-0.001260 -12.151417 0.000000\n5.349160 6.069315 9.252383\nPr Si Se\n12 5 28\ndirect\n0.125077 0.305664 0.347346 Pr\n0.130314 0.796272 0.365602 Pr\n0.635704 0.494822 0.762315 Pr\n0.652580 0.021190 0.779595 Pr\n0.232297 0.549169 0.869237 Pr\n0.224185 0.069365 0.875444 Pr\n0.863791 0.695771 0.632932 Pr\n0.878979 0.191736 0.654440 Pr\n0.346900 0.478172 0.224388 Pr\n0.365166 0.993531 0.230497 Pr\n0.776929 0.426376 0.122474 Pr\n0.766941 0.945260 0.133115 Pr\n0.336995 0.747919 0.669291 Si\n0.329868 0.245527 0.664699 Si\n0.667198 0.333157 0.333514 Si\n0.666324 0.831435 0.333340 Si\n0.999676 0.736250 0.000527 Si\n0.333466 0.560446 0.666307 Se\n0.334004 0.061046 0.667433 Se\n0.659752 0.639444 0.320791 Se\n0.673895 0.152970 0.345974 Se\n0.478032 0.936338 0.895027 Se\n0.480241 0.432436 0.891858 Se\n0.112975 0.786813 0.599064 Se\n0.101756 0.274793 0.574539 Se\n0.426572 0.752630 0.530486 Se\n0.400413 0.243021 0.511168 Se\n0.523365 0.294244 0.108222 Se\n0.520719 0.791185 0.105122 Se\n0.894252 0.448597 0.418229 Se\n0.892618 0.944955 0.412333 Se\n0.586054 0.480132 0.479834 Se\n0.582865 0.975932 0.475717 Se\n0.234532 0.701248 0.152843 Se\n0.259500 0.197180 0.165957 Se\n0.847670 0.665882 0.081443 Se\n0.834609 0.160531 0.093640 Se\n0.907124 0.984365 0.740737 Se\n0.917627 0.508222 0.765600 Se\n0.740220 0.281960 0.830528 Se\n0.771202 0.774875 0.855990 Se\n0.168797 0.321447 0.908076 Se\n0.141940 0.803968 0.914956 Se\n0.083848 0.959268 0.227033 Se\n0.093030 0.499458 0.262335 Se\n",
"nsites": 45,
"nelements": 3,
"elements": [
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"Si",
"Se"
],
"chemical_system": "Pr-Se-Si",
"density": 5.579686796872099,
"density_atomic": 0.037407227012755645,
"volume": 1202.976098299274,
"volume_molar": 16.098869766386276,
"formula_full": "Pr12 Si5 Se28",
"formula_reduced": "Pr12Si5Se28",
"formula_anonymous": "A5B12C28",
"energy": -258.73240538,
"energy_per_atom": -5.749609008444444,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -245.51640538,
"band_gap": 1.0536999999999996,
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"is_magnetic": false,
"total_magnetization": 0.0003156,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.626000Z",
"spacegroup": 1
}
]
}