HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=11461",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=11459",
"results": [
{
"id": "mp-721049",
"created_at": "2022-09-04T14:40:23.637492Z",
"structure_string": "H64 Rh4 N20 Cl8 O32\n1.0\n8.172918 0.000000 0.000000\n0.000000 10.362460 0.000000\n0.000000 0.000000 15.446019\nH Rh N Cl O\n64 4 20 8 32\ndirect\n0.236119 0.379325 0.497216 H\n0.263881 0.620675 0.997216 H\n0.763881 0.879325 0.002784 H\n0.736119 0.120675 0.502784 H\n0.291837 0.250938 0.442718 H\n0.208163 0.749062 0.942718 H\n0.708163 0.750938 0.057282 H\n0.791837 0.249062 0.557282 H\n0.378193 0.282777 0.536055 H\n0.121807 0.717223 0.036055 H\n0.621807 0.782777 0.963945 H\n0.878193 0.217223 0.463945 H\n0.605332 0.624521 0.534116 H\n0.894668 0.375479 0.034116 H\n0.394668 0.124521 0.965884 H\n0.105332 0.875479 0.465884 H\n0.403435 0.614432 0.533005 H\n0.096565 0.385568 0.033005 H\n0.596565 0.114432 0.966995 H\n0.903435 0.885568 0.466995 H\n0.513035 0.511567 0.588653 H\n0.986965 0.488433 0.088653 H\n0.486965 0.011567 0.911347 H\n0.013035 0.988433 0.411347 H\n0.750806 0.615113 0.410016 H\n0.749194 0.384887 0.910016 H\n0.249194 0.115113 0.089984 H\n0.250806 0.884887 0.589984 H\n0.797688 0.498561 0.343156 H\n0.702312 0.501439 0.843156 H\n0.202312 0.998561 0.156844 H\n0.297688 0.001439 0.656844 H\n0.665975 0.609555 0.314342 H\n0.834025 0.390445 0.814342 H\n0.334025 0.109555 0.185658 H\n0.165975 0.890445 0.685658 H\n0.634171 0.265092 0.311796 H\n0.865829 0.734908 0.811796 H\n0.365829 0.765092 0.188204 H\n0.134171 0.234908 0.688204 H\n0.435748 0.241088 0.320432 H\n0.064252 0.758912 0.820432 H\n0.564252 0.741088 0.179568 H\n0.935748 0.258912 0.679568 H\n0.505224 0.357430 0.257455 H\n0.994776 0.642570 0.757455 H\n0.494776 0.857430 0.242545 H\n0.005224 0.142570 0.742545 H\n0.306508 0.650367 0.375572 H\n0.193492 0.349633 0.875572 H\n0.693492 0.150367 0.124428 H\n0.806508 0.849633 0.624428 H\n0.330520 0.558194 0.290070 H\n0.169480 0.441806 0.790070 H\n0.669480 0.058194 0.209930 H\n0.830520 0.941806 0.709930 H\n0.200014 0.516576 0.364663 H\n0.299986 0.483424 0.864663 H\n0.799986 0.016576 0.135337 H\n0.700014 0.983424 0.635337 H\n0.651508 0.360132 0.466027 H\n0.848492 0.639868 0.966027 H\n0.348492 0.860132 0.033973 H\n0.151508 0.139868 0.533973 H\n0.514544 0.440366 0.421342 Rh\n0.985456 0.559634 0.921342 Rh\n0.485456 0.940366 0.078658 Rh\n0.014544 0.059634 0.578658 Rh\n0.336321 0.324517 0.480283 N\n0.163679 0.675483 0.980283 N\n0.663679 0.824517 0.019717 N\n0.836321 0.175483 0.519717 N\n0.509075 0.561136 0.531178 N\n0.990925 0.438864 0.031178 N\n0.490925 0.061136 0.968822 N\n0.009075 0.938864 0.468822 N\n0.701603 0.553204 0.365382 N\n0.798397 0.446796 0.865382 N\n0.298397 0.053204 0.134618 N\n0.201603 0.946796 0.634618 N\n0.523527 0.311276 0.315349 N\n0.976473 0.688724 0.815349 N\n0.476473 0.811276 0.184651 N\n0.023527 0.188724 0.684651 N\n0.313839 0.556166 0.355706 N\n0.186161 0.443834 0.855706 N\n0.686161 0.056166 0.144294 N\n0.813839 0.943834 0.644294 N\n0.501030 0.429540 0.080701 Cl\n0.998970 0.570460 0.580701 Cl\n0.498970 0.929540 0.419299 Cl\n0.001030 0.070460 0.919299 Cl\n0.495476 0.755338 0.785556 Cl\n0.004524 0.244662 0.285556 Cl\n0.504524 0.255338 0.714444 Cl\n0.995476 0.744662 0.214444 Cl\n0.635298 0.339800 0.060610 O\n0.864702 0.660200 0.560610 O\n0.364702 0.839800 0.439390 O\n0.135298 0.160200 0.939390 O\n0.481453 0.520740 0.009790 O\n0.018547 0.479260 0.509790 O\n0.518547 0.020740 0.490210 O\n0.981453 0.979260 0.990210 O\n0.540253 0.499776 0.160791 O\n0.959747 0.500224 0.660791 O\n0.459747 0.999776 0.339209 O\n0.040253 0.000224 0.839209 O\n0.350604 0.355741 0.093541 O\n0.149396 0.644259 0.593541 O\n0.649396 0.855741 0.406459 O\n0.850604 0.144259 0.906459 O\n0.668291 0.305979 0.695508 O\n0.831709 0.694021 0.195508 O\n0.331709 0.805979 0.804492 O\n0.168291 0.194021 0.304492 O\n0.381691 0.346825 0.680726 O\n0.118309 0.653175 0.180726 O\n0.618309 0.846825 0.819274 O\n0.881691 0.153175 0.319274 O\n0.515628 0.631564 0.830305 O\n0.984372 0.368436 0.330305 O\n0.484372 0.131564 0.669695 O\n0.015628 0.868436 0.169695 O\n0.482416 0.239629 0.806973 O\n0.017584 0.760371 0.306973 O\n0.517584 0.739629 0.693027 O\n0.982416 0.260371 0.193027 O\n",
"nsites": 128,
"nelements": 5,
"elements": [
"H",
"Rh",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-Rh",
"density": 1.9699153783770804,
"density_atomic": 0.09784832511507993,
"volume": 1308.147072006174,
"volume_molar": 6.154567033127372,
"formula_full": "H64 Rh4 N20 Cl8 O32",
"formula_reduced": "H16RhN5(ClO4)2",
"formula_anonymous": "AB2C5D8E16",
"energy": -657.12216587,
"energy_per_atom": -5.133766920859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -627.91816587,
"band_gap": 3.6608,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003578,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.633000Z",
"spacegroup": 19
},
{
"id": "mp-1181941",
"created_at": "2022-09-04T14:43:00.273026Z",
"structure_string": "Ca4 B8 H8\n1.0\n17.546705 0.000000 0.000000\n0.000000 3.270432 0.000000\n0.000000 0.000000 3.743928\nCa B H\n4 8 8\ndirect\n0.624534 0.250000 0.254351 Ca\n0.124534 0.250000 0.245649 Ca\n0.375466 0.750000 0.745649 Ca\n0.875466 0.750000 0.754351 Ca\n0.501803 0.250000 0.892414 B\n0.001803 0.250000 0.607586 B\n0.498197 0.750000 0.107586 B\n0.998197 0.750000 0.392414 B\n0.247828 0.250000 0.719391 B\n0.747828 0.250000 0.780609 B\n0.752172 0.750000 0.280609 B\n0.252172 0.750000 0.219391 B\n0.565390 0.250000 0.741669 H\n0.065390 0.250000 0.758331 H\n0.434610 0.750000 0.258331 H\n0.934610 0.750000 0.241669 H\n0.458447 0.250000 0.631157 H\n0.958447 0.250000 0.868843 H\n0.541553 0.750000 0.368843 H\n0.041553 0.750000 0.131157 H\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 1.9698292775010022,
"density_atomic": 0.09308973827544714,
"volume": 214.8464521494427,
"volume_molar": 6.469177883152743,
"formula_full": "Ca4 B8 H8",
"formula_reduced": "Ca(BH)2",
"formula_anonymous": "AB2C2",
"energy": -83.67411794,
"energy_per_atom": -4.183705897,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.24211794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.405000Z",
"spacegroup": 62
},
{
"id": "mp-1200535",
"created_at": "2022-09-04T14:39:28.070010Z",
"structure_string": "Al2 B4 P4 H14 O26\n1.0\n3.913536 9.688599 0.000000\n-3.913536 9.688599 0.000000\n0.000000 0.651405 7.238920\nAl B P H O\n2 4 4 14 26\ndirect\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.826645 0.390738 0.295128 B\n0.609262 0.173355 0.204872 B\n0.173355 0.609262 0.704872 B\n0.390738 0.826645 0.795128 B\n0.752257 0.582045 0.930216 P\n0.417955 0.247743 0.569784 P\n0.247743 0.417955 0.069784 P\n0.582045 0.752257 0.430216 P\n0.809690 0.190310 0.250000 H\n0.190310 0.809690 0.750000 H\n0.911701 0.734063 0.684813 H\n0.265937 0.088299 0.815187 H\n0.088299 0.265937 0.315187 H\n0.734063 0.911701 0.184813 H\n0.337145 0.596437 0.202795 H\n0.403563 0.662855 0.297205 H\n0.662855 0.403563 0.797205 H\n0.596437 0.337145 0.702795 H\n0.660950 0.988016 0.682687 H\n0.011984 0.339050 0.817313 H\n0.339050 0.011984 0.317313 H\n0.988016 0.660950 0.182687 H\n0.861109 0.244802 0.322863 O\n0.755198 0.138891 0.177137 O\n0.138891 0.755198 0.677137 O\n0.244802 0.861109 0.822863 O\n0.846698 0.432503 0.079856 O\n0.567497 0.153302 0.420144 O\n0.153302 0.567497 0.920144 O\n0.432503 0.846698 0.579856 O\n0.918883 0.464923 0.765319 O\n0.535077 0.081117 0.734681 O\n0.081117 0.535077 0.234681 O\n0.464923 0.918883 0.265319 O\n0.583080 0.640609 0.856327 O\n0.359391 0.416920 0.643673 O\n0.416920 0.359391 0.143673 O\n0.640609 0.583080 0.356327 O\n0.292296 0.707704 0.250000 O\n0.707704 0.292296 0.750000 O\n0.023261 0.630195 0.619260 O\n0.369805 0.976739 0.880740 O\n0.976739 0.369805 0.380740 O\n0.630195 0.023261 0.119260 O\n0.715999 0.749281 0.967320 O\n0.250719 0.284001 0.532680 O\n0.284001 0.250719 0.032680 O\n0.749281 0.715999 0.467320 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Al",
"B",
"P",
"H",
"O"
],
"chemical_system": "Al-B-H-O-P",
"density": 1.9698259674827716,
"density_atomic": 0.09108270439674993,
"volume": 548.9516405024984,
"volume_molar": 6.611728099077926,
"formula_full": "Al2 B4 P4 H14 O26",
"formula_reduced": "AlB2P2H7O13",
"formula_anonymous": "AB2C2D7E13",
"energy": -332.56391351,
"energy_per_atom": -6.651278270200001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.70191351,
"band_gap": 2.5429000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.874000Z",
"spacegroup": 15
},
{
"id": "mp-707571",
"created_at": "2022-09-04T14:41:56.859587Z",
"structure_string": "Na24 Si8 H88 O72\n1.0\n10.982417 0.000000 0.000000\n0.000000 11.897651 0.000000\n0.000000 0.000000 13.013596\nNa Si H O\n24 8 88 72\ndirect\n0.636749 0.826840 0.130055 Na\n0.863251 0.326840 0.869945 Na\n0.136749 0.173160 0.369945 Na\n0.363251 0.673160 0.630055 Na\n0.363251 0.173160 0.869945 Na\n0.136749 0.673160 0.130055 Na\n0.863251 0.826840 0.630055 Na\n0.636749 0.326840 0.369945 Na\n0.606640 0.682814 0.917371 Na\n0.893360 0.182814 0.082629 Na\n0.106640 0.317186 0.582629 Na\n0.393360 0.817186 0.417371 Na\n0.393360 0.317186 0.082629 Na\n0.106640 0.817186 0.917371 Na\n0.893360 0.682814 0.417371 Na\n0.606640 0.182814 0.582629 Na\n0.379007 0.842570 0.812370 Na\n0.120993 0.342570 0.187630 Na\n0.879007 0.157430 0.687630 Na\n0.620993 0.657430 0.312370 Na\n0.620993 0.157430 0.187630 Na\n0.879007 0.657430 0.812370 Na\n0.120993 0.842570 0.312370 Na\n0.379007 0.342570 0.687630 Na\n0.622329 0.975566 0.870901 Si\n0.877671 0.475566 0.129099 Si\n0.122329 0.024434 0.629099 Si\n0.377671 0.524434 0.370901 Si\n0.377671 0.024434 0.129099 Si\n0.122329 0.524434 0.870901 Si\n0.877671 0.975566 0.370901 Si\n0.622329 0.475566 0.629099 Si\n0.508733 0.922814 0.276827 H\n0.991267 0.422814 0.723173 H\n0.008733 0.077186 0.223173 H\n0.491267 0.577186 0.776827 H\n0.491267 0.077186 0.723173 H\n0.008733 0.577186 0.276827 H\n0.991267 0.922814 0.776827 H\n0.508733 0.422814 0.223173 H\n0.631554 0.907491 0.343655 H\n0.868446 0.407491 0.656345 H\n0.131554 0.092509 0.156345 H\n0.368446 0.592509 0.843655 H\n0.368446 0.092509 0.656345 H\n0.131554 0.592509 0.343655 H\n0.868446 0.907491 0.843655 H\n0.631554 0.407491 0.156345 H\n0.656688 0.811147 0.743352 H\n0.843312 0.311147 0.256648 H\n0.156688 0.188853 0.756648 H\n0.343312 0.688853 0.243352 H\n0.343312 0.188853 0.256648 H\n0.156688 0.688853 0.743352 H\n0.843312 0.811147 0.243352 H\n0.656688 0.311147 0.756648 H\n0.646772 0.689584 0.688458 H\n0.853228 0.189584 0.311542 H\n0.146772 0.310416 0.811542 H\n0.353228 0.810416 0.188458 H\n0.353228 0.310416 0.311542 H\n0.146772 0.810416 0.688458 H\n0.853228 0.689584 0.188458 H\n0.646772 0.189584 0.811542 H\n0.697984 0.829408 0.463384 H\n0.802016 0.329408 0.536616 H\n0.197984 0.170592 0.036616 H\n0.302016 0.670592 0.963384 H\n0.302016 0.170592 0.536616 H\n0.197984 0.670592 0.463384 H\n0.802016 0.829408 0.963384 H\n0.697984 0.329408 0.036616 H\n0.650042 0.716276 0.526457 H\n0.849958 0.216276 0.473543 H\n0.150042 0.283724 0.973543 H\n0.349958 0.783724 0.026457 H\n0.349958 0.283724 0.473543 H\n0.150042 0.783724 0.526457 H\n0.849958 0.716276 0.026457 H\n0.650042 0.216276 0.973543 H\n0.810223 0.983916 0.162972 H\n0.689777 0.483916 0.837028 H\n0.310223 0.016084 0.337028 H\n0.189777 0.516084 0.662972 H\n0.189777 0.016084 0.837028 H\n0.310223 0.516084 0.162972 H\n0.689777 0.983916 0.662972 H\n0.810223 0.483916 0.337028 H\n0.761031 0.993562 0.041798 H\n0.738969 0.493562 0.958202 H\n0.261031 0.006438 0.458202 H\n0.238969 0.506438 0.541798 H\n0.238969 0.006438 0.958202 H\n0.261031 0.506438 0.041798 H\n0.738969 0.993562 0.541798 H\n0.761031 0.493562 0.458202 H\n0.363695 0.928272 0.602844 H\n0.136305 0.428272 0.397156 H\n0.863695 0.071728 0.897156 H\n0.636305 0.571728 0.102844 H\n0.636305 0.071728 0.397156 H\n0.863695 0.571728 0.602844 H\n0.136305 0.928272 0.102844 H\n0.363695 0.428272 0.897156 H\n0.495914 0.896794 0.648025 H\n0.004086 0.396794 0.351975 H\n0.995914 0.103206 0.851975 H\n0.504086 0.603206 0.148025 H\n0.504086 0.103206 0.351975 H\n0.995914 0.603206 0.648025 H\n0.004086 0.896794 0.148025 H\n0.495914 0.396794 0.851975 H\n0.496511 0.893726 0.001342 H\n0.003489 0.393726 0.998658 H\n0.996511 0.106274 0.498658 H\n0.503489 0.606274 0.501342 H\n0.503489 0.106274 0.998658 H\n0.996511 0.606274 0.001342 H\n0.003489 0.893726 0.501342 H\n0.496511 0.393726 0.498658 H\n0.542801 0.875377 0.934006 O\n0.957199 0.375377 0.065994 O\n0.042801 0.124623 0.565994 O\n0.457199 0.624623 0.434006 O\n0.457199 0.124623 0.065994 O\n0.042801 0.624623 0.934006 O\n0.957199 0.875377 0.434006 O\n0.542801 0.375377 0.565994 O\n0.766312 0.965570 0.907946 O\n0.733688 0.465570 0.092054 O\n0.266312 0.034430 0.592054 O\n0.233688 0.534430 0.407946 O\n0.233688 0.034430 0.092054 O\n0.266312 0.534430 0.907946 O\n0.733688 0.965570 0.407946 O\n0.766312 0.465570 0.592054 O\n0.567670 0.100651 0.895781 O\n0.932330 0.600651 0.104219 O\n0.067670 0.899349 0.604219 O\n0.432330 0.399349 0.395781 O\n0.432330 0.899349 0.104219 O\n0.067670 0.399349 0.895781 O\n0.932330 0.100651 0.395781 O\n0.567670 0.600651 0.604219 O\n0.598974 0.941087 0.749527 O\n0.901026 0.441087 0.250473 O\n0.098974 0.058913 0.750473 O\n0.401026 0.558913 0.249527 O\n0.401026 0.058913 0.250473 O\n0.098974 0.558913 0.749527 O\n0.901026 0.941087 0.249527 O\n0.598974 0.441087 0.750473 O\n0.562031 0.864813 0.308086 O\n0.937969 0.364813 0.691914 O\n0.062031 0.135187 0.191914 O\n0.437969 0.635187 0.808086 O\n0.437969 0.135187 0.691914 O\n0.062031 0.635187 0.308086 O\n0.937969 0.864813 0.808086 O\n0.562031 0.364813 0.191914 O\n0.695757 0.734266 0.739245 O\n0.804243 0.234266 0.260755 O\n0.195757 0.265734 0.760755 O\n0.304243 0.765734 0.239245 O\n0.304243 0.265734 0.260755 O\n0.195757 0.765734 0.739245 O\n0.804243 0.734266 0.239245 O\n0.695757 0.234266 0.760755 O\n0.716683 0.752204 0.487126 O\n0.783317 0.252204 0.512874 O\n0.216683 0.247796 0.012874 O\n0.283317 0.747796 0.987126 O\n0.283317 0.247796 0.512874 O\n0.216683 0.747796 0.487126 O\n0.783317 0.752204 0.987126 O\n0.716683 0.252204 0.012874 O\n0.744151 0.013828 0.115016 O\n0.755849 0.513828 0.884984 O\n0.244151 0.986172 0.384984 O\n0.255849 0.486172 0.615016 O\n0.255849 0.986172 0.884984 O\n0.244151 0.486172 0.115016 O\n0.755849 0.013828 0.615016 O\n0.744151 0.513828 0.384984 O\n0.426240 0.865631 0.608341 O\n0.073760 0.365631 0.391659 O\n0.926240 0.134369 0.891659 O\n0.573760 0.634369 0.108341 O\n0.573760 0.134369 0.391659 O\n0.926240 0.634369 0.608341 O\n0.073760 0.865631 0.108341 O\n0.426240 0.365631 0.891659 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Na",
"Si",
"H",
"O"
],
"chemical_system": "H-Na-O-Si",
"density": 1.9697846825947953,
"density_atomic": 0.11291320981522004,
"volume": 1700.4210606908061,
"volume_molar": 5.333424468098197,
"formula_full": "Na24 Si8 H88 O72",
"formula_reduced": "Na3SiH11O9",
"formula_anonymous": "AB3C9D11",
"energy": -1049.8355149,
"energy_per_atom": -5.467893306770833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1000.3715149,
"band_gap": 4.1942,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0119672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.350000Z",
"spacegroup": 61
},
{
"id": "mp-27561",
"created_at": "2022-09-04T14:39:18.163192Z",
"structure_string": "Rb18 O4\n1.0\n14.087193 0.000000 0.000000\n0.000000 8.434793 0.000000\n0.000000 2.932928 11.368609\nRb O\n18 4\ndirect\n0.891027 0.276684 0.457939 Rb\n0.391027 0.723316 0.542061 Rb\n0.108973 0.723316 0.542061 Rb\n0.608973 0.276684 0.457939 Rb\n0.878019 0.059718 0.183941 Rb\n0.378019 0.940282 0.816059 Rb\n0.121981 0.940282 0.816059 Rb\n0.621981 0.059718 0.183941 Rb\n0.750000 0.971125 0.893832 Rb\n0.250000 0.028875 0.106168 Rb\n0.750000 0.852775 0.496927 Rb\n0.250000 0.147225 0.503073 Rb\n0.750000 0.437433 0.153358 Rb\n0.250000 0.562567 0.846642 Rb\n0.609213 0.389134 0.863132 Rb\n0.109213 0.610866 0.136868 Rb\n0.390787 0.610866 0.136868 Rb\n0.890787 0.389134 0.863132 Rb\n0.250000 0.843613 0.656624 O\n0.750000 0.156387 0.343376 O\n0.250000 0.779804 0.997486 O\n0.750000 0.220196 0.002514 O\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Rb",
"O"
],
"chemical_system": "O-Rb",
"density": 1.9697843768162389,
"density_atomic": 0.01628607600132949,
"volume": 1350.8471898451207,
"volume_molar": 36.97723601135345,
"formula_full": "Rb18 O4",
"formula_reduced": "Rb9O2",
"formula_anonymous": "A2B9",
"energy": -51.914815,
"energy_per_atom": -2.359764318181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.166815,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4378665,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.431000Z",
"spacegroup": 11
},
{
"id": "mp-1200938",
"created_at": "2022-09-04T14:47:14.985245Z",
"structure_string": "Re2 H36 C12\n1.0\n0.000000 -6.457285 0.000000\n6.248001 -3.228642 -2.829545\n6.212012 -3.228642 8.738444\nRe H C\n2 36 12\ndirect\n0.608017 0.738870 0.246582 Re\n0.406531 0.238870 0.746582 Re\n0.604327 0.820125 0.471942 H\n0.103606 0.320125 0.971942 H\n0.631560 0.569663 0.488732 H\n0.310044 0.069663 0.988732 H\n0.881473 0.634737 0.422908 H\n0.060881 0.134737 0.922908 H\n0.276830 0.000255 0.393377 H\n0.329537 0.500255 0.893377 H\n0.159945 0.996123 0.267890 H\n0.576041 0.496123 0.767890 H\n0.185111 0.802749 0.405375 H\n0.606765 0.302749 0.905375 H\n0.604833 0.068713 0.301389 H\n0.025064 0.568713 0.801389 H\n0.839077 0.995713 0.170782 H\n0.994428 0.495713 0.670782 H\n0.545914 0.123206 0.145753 H\n0.185127 0.623206 0.645753 H\n0.857452 0.365124 0.189719 H\n0.587705 0.865124 0.689719 H\n0.002427 0.416441 0.282864 H\n0.298268 0.916441 0.782864 H\n0.752348 0.353526 0.356801 H\n0.537325 0.853526 0.856801 H\n0.521816 0.519964 0.122135 H\n0.836085 0.019964 0.622135 H\n0.302148 0.572506 0.261128 H\n0.864218 0.072506 0.761128 H\n0.292001 0.759029 0.120062 H\n0.828907 0.259029 0.620062 H\n0.804076 0.630321 0.012584 H\n0.553019 0.130321 0.512584 H\n0.742282 0.890417 0.992096 H\n0.375205 0.390417 0.492096 H\n0.978015 0.711522 0.066858 H\n0.243605 0.211522 0.566858 H\n0.692187 0.688265 0.428180 C\n0.191367 0.188265 0.928180 C\n0.268685 0.903555 0.339797 C\n0.487963 0.403555 0.839797 C\n0.656497 0.012478 0.212920 C\n0.118104 0.512478 0.712920 C\n0.832035 0.432652 0.269684 C\n0.465629 0.932652 0.769684 C\n0.409743 0.634982 0.178621 C\n0.776654 0.134982 0.678621 C\n0.799605 0.745162 0.055719 C\n0.399514 0.245162 0.555719 C\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Re",
"H",
"C"
],
"chemical_system": "C-H-Re",
"density": 1.9697119704987898,
"density_atomic": 0.1072836180284485,
"volume": 466.05437921324994,
"volume_molar": 5.6132901468732195,
"formula_full": "Re2 H36 C12",
"formula_reduced": "Re(H3C)6",
"formula_anonymous": "AB6C18",
"energy": -256.46001574,
"energy_per_atom": -5.1292003148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.46001574,
"band_gap": 1.0936,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.402000Z",
"spacegroup": 9
},
{
"id": "mp-1180556",
"created_at": "2022-09-04T14:40:37.710398Z",
"structure_string": "Na8 P8 S8 O28\n1.0\n8.699002 -0.034505 -0.297381\n-4.310542 7.565368 1.544833\n0.847518 -0.264015 14.510574\nNa P S O\n8 8 8 28\ndirect\n0.168978 0.578171 0.210829 Na\n0.831022 0.421829 0.789171 Na\n0.801564 0.533296 0.051261 Na\n0.198436 0.466704 0.948739 Na\n0.262397 0.837228 0.409310 Na\n0.737603 0.162772 0.590690 Na\n0.347813 0.122988 0.740127 Na\n0.652187 0.877012 0.259873 Na\n0.558549 0.980841 0.879943 P\n0.441451 0.019159 0.120057 P\n0.796931 0.176416 0.018791 P\n0.203069 0.823584 0.981209 P\n0.316775 0.461838 0.617188 P\n0.683225 0.538162 0.382812 P\n0.291100 0.418247 0.411320 P\n0.708900 0.581753 0.588680 P\n0.061794 0.876611 0.896605 S\n0.938206 0.123389 0.103395 S\n0.329170 0.092654 0.221827 S\n0.670830 0.907346 0.778173 S\n0.114727 0.217729 0.360508 S\n0.885273 0.782271 0.639492 S\n0.186731 0.607863 0.637121 S\n0.813269 0.392137 0.362879 S\n0.114360 0.654745 0.050669 O\n0.885640 0.345255 0.949331 O\n0.369017 0.813320 0.923866 O\n0.630983 0.186680 0.076134 O\n0.322567 0.992845 0.033289 O\n0.677433 0.007155 0.966711 O\n0.448534 0.856869 0.155994 O\n0.551466 0.143131 0.844006 O\n0.279430 0.327224 0.699531 O\n0.720570 0.672776 0.300469 O\n0.665973 0.396204 0.627164 O\n0.334027 0.603796 0.372836 O\n0.524408 0.593761 0.584889 O\n0.475592 0.406239 0.415111 O\n0.235235 0.381967 0.525342 O\n0.764765 0.618033 0.474658 O\n0.817931 0.099782 0.733351 O\n0.182069 0.900218 0.266649 O\n0.147404 0.589514 0.743312 O\n0.852596 0.410486 0.256688 O\n0.395174 0.507029 0.088174 O\n0.604826 0.492971 0.911826 O\n0.671121 0.969354 0.470719 O\n0.328879 0.030646 0.529281 O\n0.613365 0.016225 0.398172 O\n0.386635 0.983775 0.601828 O\n0.437685 0.411490 0.909251 O\n0.562315 0.588510 0.090749 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Na",
"P",
"S",
"O"
],
"chemical_system": "Na-O-P-S",
"density": 1.9697063471737626,
"density_atomic": 0.054287090819869176,
"volume": 957.8704479218088,
"volume_molar": 11.093135898518044,
"formula_full": "Na8 P8 S8 O28",
"formula_reduced": "Na2P2S2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -295.85718597,
"energy_per_atom": -5.689561268653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.34918597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0004048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.038000Z",
"spacegroup": 2
},
{
"id": "mp-1199198",
"created_at": "2022-09-04T14:44:26.225972Z",
"structure_string": "Al8 B12 H4 O32\n1.0\n7.685405 0.000000 0.000000\n0.000000 8.913210 0.000000\n0.000000 0.000000 10.603548\nAl B H O\n8 12 4 32\ndirect\n0.562231 0.430053 0.886127 Al\n0.062231 0.069947 0.613873 Al\n0.437769 0.569947 0.386127 Al\n0.937769 0.930053 0.113873 Al\n0.437769 0.569947 0.113873 Al\n0.937769 0.930053 0.386127 Al\n0.562231 0.430053 0.613873 Al\n0.062231 0.069947 0.886127 Al\n0.770034 0.656761 0.750000 B\n0.270034 0.843239 0.750000 B\n0.229966 0.343239 0.250000 B\n0.729966 0.156761 0.250000 B\n0.745266 0.699073 0.981092 B\n0.245266 0.800927 0.518908 B\n0.254734 0.300927 0.481092 B\n0.754734 0.199073 0.018908 B\n0.254734 0.300927 0.018908 B\n0.754734 0.199073 0.481092 B\n0.745266 0.699073 0.518908 B\n0.245266 0.800927 0.981092 B\n0.324229 0.318805 0.750000 H\n0.824229 0.181195 0.750000 H\n0.675771 0.681195 0.250000 H\n0.175771 0.818805 0.250000 H\n0.428416 0.382045 0.750000 O\n0.928416 0.117955 0.750000 O\n0.571584 0.617955 0.250000 O\n0.071584 0.882045 0.250000 O\n0.681054 0.523310 0.750000 O\n0.181054 0.976690 0.750000 O\n0.318946 0.476690 0.250000 O\n0.818946 0.023310 0.250000 O\n0.816385 0.725694 0.861489 O\n0.316385 0.774306 0.638511 O\n0.183615 0.274306 0.361489 O\n0.683615 0.225694 0.138511 O\n0.183615 0.274306 0.138511 O\n0.683615 0.225694 0.361489 O\n0.816385 0.725694 0.638511 O\n0.316385 0.774306 0.861489 O\n0.617470 0.587779 0.993641 O\n0.117470 0.912221 0.506359 O\n0.382530 0.412221 0.493641 O\n0.882530 0.087779 0.006359 O\n0.382530 0.412221 0.006359 O\n0.882530 0.087779 0.493641 O\n0.617470 0.587779 0.506359 O\n0.117470 0.912221 0.993641 O\n0.704314 0.279469 0.918626 O\n0.204314 0.220531 0.581374 O\n0.295686 0.720531 0.418626 O\n0.795686 0.779469 0.081374 O\n0.295686 0.720531 0.081374 O\n0.795686 0.779469 0.418626 O\n0.704314 0.279469 0.581374 O\n0.204314 0.220531 0.918626 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Al",
"B",
"H",
"O"
],
"chemical_system": "Al-B-H-O",
"density": 1.969704628056705,
"density_atomic": 0.07709672373791787,
"volume": 726.3603079991577,
"volume_molar": 7.811150030799789,
"formula_full": "Al8 B12 H4 O32",
"formula_reduced": "Al2B3HO8",
"formula_anonymous": "AB2C3D8",
"energy": -445.34085217,
"energy_per_atom": -7.952515217321428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -423.35685217,
"band_gap": 5.5664,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.197000Z",
"spacegroup": 62
},
{
"id": "mp-560409",
"created_at": "2022-09-04T14:45:54.351942Z",
"structure_string": "P24 S24 N48 F40\n1.0\n10.005615 0.000000 0.000000\n0.000000 15.138173 0.000000\n0.000000 0.000000 16.392570\nP S N F\n24 24 48 40\ndirect\n0.793325 0.916491 0.742955 P\n0.546092 0.286206 0.317937 P\n0.453908 0.213794 0.817937 P\n0.206675 0.083509 0.257045 P\n0.201994 0.115256 0.423668 P\n0.293325 0.083509 0.757045 P\n0.798006 0.884744 0.576332 P\n0.293325 0.583509 0.742955 P\n0.706675 0.416491 0.257045 P\n0.298006 0.115256 0.923668 P\n0.298006 0.615256 0.576332 P\n0.546092 0.786206 0.182063 P\n0.953908 0.286206 0.817937 P\n0.046092 0.213794 0.317937 P\n0.798006 0.384744 0.923668 P\n0.706675 0.916491 0.242955 P\n0.046092 0.713794 0.182063 P\n0.701994 0.384744 0.423668 P\n0.701994 0.884744 0.076332 P\n0.953908 0.786206 0.682063 P\n0.206675 0.583509 0.242955 P\n0.453908 0.713794 0.682063 P\n0.201994 0.615256 0.076332 P\n0.793325 0.416491 0.757045 P\n0.182804 0.956205 0.522890 S\n0.127633 0.858057 0.418513 S\n0.627633 0.141943 0.081487 S\n0.627633 0.641943 0.418513 S\n0.101937 0.884846 0.932472 S\n0.127633 0.358057 0.081487 S\n0.872367 0.141943 0.581487 S\n0.682804 0.043795 0.977110 S\n0.817196 0.543795 0.022890 S\n0.398063 0.884846 0.432472 S\n0.317196 0.456205 0.477110 S\n0.872367 0.641943 0.918513 S\n0.898063 0.615154 0.432472 S\n0.372367 0.358057 0.581487 S\n0.182804 0.456205 0.977110 S\n0.101937 0.384846 0.567528 S\n0.898063 0.115154 0.067528 S\n0.601937 0.115154 0.567528 S\n0.398063 0.384846 0.067528 S\n0.817196 0.043795 0.477110 S\n0.601937 0.615154 0.932472 S\n0.682804 0.543795 0.522890 S\n0.372367 0.858057 0.918513 S\n0.317196 0.956205 0.022890 S\n0.276937 0.845172 0.383658 N\n0.400391 0.658980 0.757790 N\n0.223063 0.845172 0.883658 N\n0.223063 0.345172 0.616342 N\n0.599609 0.341020 0.242210 N\n0.404374 0.692110 0.593320 N\n0.900391 0.341020 0.742210 N\n0.352629 0.553314 0.502375 N\n0.904374 0.807890 0.593320 N\n0.647371 0.446686 0.497625 N\n0.099609 0.658980 0.257790 N\n0.723063 0.654828 0.883658 N\n0.352629 0.053314 0.997625 N\n0.776937 0.654828 0.383658 N\n0.657943 0.067764 0.487672 N\n0.599609 0.841020 0.257790 N\n0.342057 0.932236 0.512328 N\n0.595626 0.807890 0.093320 N\n0.595626 0.307890 0.406680 N\n0.657943 0.567764 0.012328 N\n0.244419 0.061412 0.845924 N\n0.744419 0.938588 0.654076 N\n0.095626 0.692110 0.093320 N\n0.147371 0.553314 0.002375 N\n0.842057 0.567764 0.512328 N\n0.904374 0.307890 0.906680 N\n0.276937 0.345172 0.116342 N\n0.723063 0.154828 0.616342 N\n0.099609 0.158980 0.242210 N\n0.255581 0.561412 0.154076 N\n0.755581 0.938588 0.154076 N\n0.400391 0.158980 0.742210 N\n0.744419 0.438588 0.845924 N\n0.852629 0.446686 0.997625 N\n0.852629 0.946686 0.502375 N\n0.255581 0.061412 0.345924 N\n0.755581 0.438588 0.345924 N\n0.842057 0.067764 0.987672 N\n0.900391 0.841020 0.757790 N\n0.776937 0.154828 0.116342 N\n0.342057 0.432236 0.987672 N\n0.095626 0.192110 0.406680 N\n0.157943 0.932236 0.012328 N\n0.647371 0.946686 0.002375 N\n0.147371 0.053314 0.497625 N\n0.404374 0.192110 0.906680 N\n0.157943 0.432236 0.487672 N\n0.244419 0.561412 0.654076 N\n0.828503 0.838041 0.037530 F\n0.889524 0.711409 0.184212 F\n0.564124 0.185797 0.299808 F\n0.935876 0.685797 0.700192 F\n0.435876 0.814203 0.700192 F\n0.435876 0.314203 0.799808 F\n0.170311 0.100600 0.700297 F\n0.844115 0.502751 0.714858 F\n0.670311 0.899400 0.799703 F\n0.829689 0.399400 0.200297 F\n0.671497 0.838041 0.537530 F\n0.564124 0.685797 0.200192 F\n0.344115 0.497249 0.785142 F\n0.110476 0.788591 0.684212 F\n0.110476 0.288591 0.815788 F\n0.329689 0.600600 0.299703 F\n0.389524 0.788591 0.184212 F\n0.328503 0.161959 0.462470 F\n0.170311 0.600600 0.799703 F\n0.935876 0.185797 0.799808 F\n0.344115 0.997249 0.714858 F\n0.328503 0.661959 0.037530 F\n0.655885 0.002751 0.285142 F\n0.171497 0.661959 0.537530 F\n0.155885 0.997249 0.214858 F\n0.670311 0.399400 0.700297 F\n0.329689 0.100600 0.200297 F\n0.155885 0.497249 0.285142 F\n0.844115 0.002751 0.785142 F\n0.064124 0.314203 0.299808 F\n0.610476 0.211409 0.815788 F\n0.389524 0.288591 0.315788 F\n0.671497 0.338041 0.962470 F\n0.655885 0.502751 0.214858 F\n0.610476 0.711409 0.684212 F\n0.064124 0.814203 0.200192 F\n0.829689 0.899400 0.299703 F\n0.171497 0.161959 0.962470 F\n0.828503 0.338041 0.462470 F\n0.889524 0.211409 0.315788 F\n",
"nsites": 136,
"nelements": 4,
"elements": [
"P",
"S",
"N",
"F"
],
"chemical_system": "F-N-P-S",
"density": 1.9696897425212831,
"density_atomic": 0.054774019175701655,
"volume": 2482.9289879887265,
"volume_molar": 10.994520487317986,
"formula_full": "P24 S24 N48 F40",
"formula_reduced": "P3S3N6F5",
"formula_anonymous": "A3B3C5D6",
"energy": -860.1500473800002,
"energy_per_atom": -6.32463270132353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -824.34204738,
"band_gap": 2.1283000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.7188125,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.951000Z",
"spacegroup": 61
},
{
"id": "mp-708961",
"created_at": "2022-09-04T14:43:00.461656Z",
"structure_string": "Be4 H32 Se4 O32\n1.0\n5.765669 -6.009133 0.000000\n5.765669 6.009133 0.000000\n0.000000 0.000000 10.903237\nBe H Se O\n4 32 4 32\ndirect\n0.247383 0.247383 0.767456 Be\n0.752617 0.752617 0.232544 Be\n0.252617 0.252617 0.267456 Be\n0.747383 0.747383 0.732544 Be\n0.351271 0.059238 0.635161 H\n0.940762 0.648729 0.364839 H\n0.440762 0.148729 0.135161 H\n0.851271 0.559238 0.864839 H\n0.648729 0.940762 0.364839 H\n0.059238 0.351271 0.635161 H\n0.559238 0.851271 0.864839 H\n0.148729 0.440762 0.135161 H\n0.485630 0.202759 0.666178 H\n0.797241 0.514370 0.333822 H\n0.297241 0.014370 0.166178 H\n0.985630 0.702759 0.833822 H\n0.514370 0.797241 0.333822 H\n0.202759 0.485630 0.666178 H\n0.702759 0.985630 0.833822 H\n0.014370 0.297241 0.166178 H\n0.137835 0.001790 0.837973 H\n0.998210 0.862165 0.162027 H\n0.498210 0.362165 0.337973 H\n0.637835 0.501790 0.662027 H\n0.862165 0.998210 0.162027 H\n0.001790 0.137835 0.837973 H\n0.501790 0.637835 0.662027 H\n0.362165 0.498210 0.337973 H\n0.433448 0.297376 0.922035 H\n0.702624 0.566552 0.077965 H\n0.202624 0.066552 0.422035 H\n0.933448 0.797376 0.577965 H\n0.566552 0.702624 0.077965 H\n0.297376 0.433448 0.922035 H\n0.797376 0.933448 0.577965 H\n0.066552 0.202624 0.422035 H\n0.746740 0.253260 0.500000 Se\n0.246740 0.753260 0.000000 Se\n0.253260 0.746740 0.500000 Se\n0.753260 0.246740 0.000000 Se\n0.709485 0.055557 0.483086 O\n0.944443 0.290515 0.516914 O\n0.444443 0.790515 0.983086 O\n0.209485 0.555557 0.016914 O\n0.290515 0.944443 0.516914 O\n0.055557 0.709485 0.483086 O\n0.555557 0.209485 0.016914 O\n0.790515 0.444443 0.983086 O\n0.648129 0.313417 0.625093 O\n0.686583 0.351871 0.374907 O\n0.186583 0.851871 0.125093 O\n0.148129 0.813417 0.874907 O\n0.351871 0.686583 0.374907 O\n0.313417 0.648129 0.625093 O\n0.813417 0.148129 0.874907 O\n0.851871 0.186583 0.125093 O\n0.114509 0.114509 0.812716 O\n0.885491 0.885491 0.187284 O\n0.385491 0.385491 0.312716 O\n0.614509 0.614509 0.687284 O\n0.349524 0.349524 0.870919 O\n0.650476 0.650476 0.129081 O\n0.150476 0.150476 0.370919 O\n0.849524 0.849524 0.629081 O\n0.382305 0.147969 0.693728 O\n0.852031 0.617695 0.306272 O\n0.352031 0.117695 0.193728 O\n0.882305 0.647969 0.806272 O\n0.617695 0.852031 0.306272 O\n0.147969 0.382305 0.693728 O\n0.647969 0.882305 0.806272 O\n0.117695 0.352031 0.193728 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Be",
"H",
"Se",
"O"
],
"chemical_system": "Be-H-O-Se",
"density": 1.9695637638118182,
"density_atomic": 0.09529838167604361,
"volume": 755.5217489920877,
"volume_molar": 6.31924766621075,
"formula_full": "Be4 H32 Se4 O32",
"formula_reduced": "BeH8SeO8",
"formula_anonymous": "ABC8D8",
"energy": -401.45877205,
"energy_per_atom": -5.575816278472222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.47477205,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020385,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.326000Z",
"spacegroup": 64
},
{
"id": "mp-755642",
"created_at": "2022-09-04T14:45:04.812057Z",
"structure_string": "Li6 V2 S8\n1.0\n6.235157 0.000000 0.000000\n0.000000 6.814253 0.000000\n0.000000 0.000000 7.938882\nLi V S\n6 2 8\ndirect\n0.487028 0.161936 0.000000 Li\n0.989581 0.329196 0.246514 Li\n0.489581 0.670804 0.253486 Li\n0.987028 0.838064 0.500000 Li\n0.489581 0.670804 0.746514 Li\n0.989581 0.329196 0.753486 Li\n0.000995 0.828602 0.000000 V\n0.500995 0.171398 0.500000 V\n0.890433 0.129649 0.000000 S\n0.347996 0.825492 0.000000 S\n0.889560 0.679429 0.225407 S\n0.389560 0.320571 0.274593 S\n0.847996 0.174508 0.500000 S\n0.390433 0.870351 0.500000 S\n0.389560 0.320571 0.725407 S\n0.889560 0.679429 0.774593 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"V",
"S"
],
"chemical_system": "Li-S-V",
"density": 1.969415231014949,
"density_atomic": 0.04743457222553653,
"volume": 337.3067205903115,
"volume_molar": 12.695678441805288,
"formula_full": "Li6 V2 S8",
"formula_reduced": "Li3VS4",
"formula_anonymous": "AB3C4",
"energy": -83.89499096,
"energy_per_atom": -5.243436935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.87099096,
"band_gap": 1.6175,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.292000Z",
"spacegroup": 31
},
{
"id": "mp-1195801",
"created_at": "2022-09-04T14:46:20.839958Z",
"structure_string": "Mn4 As8 H64 S32 N16\n1.0\n9.011743 0.000000 0.000000\n0.000000 9.407504 0.000000\n0.000000 6.604637 21.222658\nMn As H S N\n4 8 64 32 16\ndirect\n0.123703 0.627889 0.041361 Mn\n0.876297 0.372111 0.958639 Mn\n0.123703 0.372111 0.458639 Mn\n0.876297 0.627889 0.541361 Mn\n0.840567 0.397266 0.105248 As\n0.159433 0.602734 0.894752 As\n0.840567 0.602734 0.394752 As\n0.159433 0.397266 0.605248 As\n0.298139 0.815891 0.125219 As\n0.701861 0.184109 0.874781 As\n0.298139 0.184109 0.374781 As\n0.701861 0.815891 0.625219 As\n0.657139 0.418594 0.239772 H\n0.342861 0.581406 0.760228 H\n0.657139 0.581406 0.260228 H\n0.342861 0.418594 0.739772 H\n0.523126 0.546033 0.211049 H\n0.476874 0.453967 0.788951 H\n0.523126 0.453967 0.288951 H\n0.476874 0.546033 0.711049 H\n0.347869 0.819631 0.290268 H\n0.652131 0.180369 0.709732 H\n0.347869 0.180369 0.209732 H\n0.652131 0.819631 0.790268 H\n0.417669 0.891834 0.347662 H\n0.582331 0.108166 0.652338 H\n0.417669 0.108166 0.152338 H\n0.582331 0.891834 0.847662 H\n0.342323 0.717464 0.366404 H\n0.657677 0.282536 0.633596 H\n0.342323 0.282536 0.133596 H\n0.657677 0.717464 0.866404 H\n0.510291 0.754755 0.329836 H\n0.489709 0.245245 0.670164 H\n0.510291 0.245245 0.170164 H\n0.489709 0.754755 0.829836 H\n0.995433 0.522312 0.209281 H\n0.004567 0.477688 0.790719 H\n0.995433 0.477688 0.290719 H\n0.004567 0.522312 0.709281 H\n0.124659 0.405828 0.254418 H\n0.875341 0.594172 0.745582 H\n0.124659 0.594172 0.245582 H\n0.875341 0.405828 0.754418 H\n0.835493 0.049357 0.159352 H\n0.164507 0.950643 0.840648 H\n0.835493 0.950643 0.340648 H\n0.164507 0.049357 0.659352 H\n0.973848 0.919719 0.166194 H\n0.026152 0.080281 0.833806 H\n0.973848 0.080281 0.333806 H\n0.026152 0.919719 0.666194 H\n0.801273 0.892036 0.138950 H\n0.198727 0.107964 0.861050 H\n0.801273 0.107964 0.361050 H\n0.198727 0.892036 0.638950 H\n0.916507 0.022397 0.094626 H\n0.083493 0.977603 0.905374 H\n0.916507 0.977603 0.405374 H\n0.083493 0.022397 0.594626 H\n0.584672 0.802146 0.049047 H\n0.415328 0.197854 0.950953 H\n0.584672 0.197854 0.450953 H\n0.415328 0.802146 0.549047 H\n0.627189 0.665216 0.014478 H\n0.372811 0.334784 0.985522 H\n0.627189 0.334784 0.485522 H\n0.372811 0.665216 0.514478 H\n0.538199 0.827275 0.973496 H\n0.461801 0.172725 0.026504 H\n0.538199 0.172725 0.526504 H\n0.461801 0.827275 0.473496 H\n0.716234 0.833926 0.993502 H\n0.283766 0.166074 0.006498 H\n0.716234 0.166074 0.506498 H\n0.283766 0.833926 0.493502 H\n0.768309 0.249433 0.196281 S\n0.231691 0.750567 0.803719 S\n0.768309 0.750567 0.303719 S\n0.231691 0.249433 0.696281 S\n0.674366 0.409038 0.032015 S\n0.325634 0.590962 0.967985 S\n0.674366 0.590962 0.467985 S\n0.325634 0.409038 0.532015 S\n0.042168 0.327111 0.065367 S\n0.957832 0.672889 0.934633 S\n0.042168 0.672889 0.434633 S\n0.957832 0.327111 0.565367 S\n0.897510 0.619879 0.110485 S\n0.102490 0.380121 0.889515 S\n0.897510 0.380121 0.389515 S\n0.102490 0.619879 0.610485 S\n0.330489 0.581123 0.131026 S\n0.669511 0.418877 0.868974 S\n0.330489 0.418877 0.368974 S\n0.669511 0.581123 0.631026 S\n0.157366 0.901680 0.041209 S\n0.842634 0.098320 0.958791 S\n0.157366 0.098320 0.458791 S\n0.842634 0.901680 0.541209 S\n0.511804 0.931587 0.114821 S\n0.488196 0.068413 0.885179 S\n0.511804 0.068413 0.385179 S\n0.488196 0.931587 0.614821 S\n0.190185 0.844309 0.209029 S\n0.809815 0.155691 0.790971 S\n0.190185 0.155691 0.290971 S\n0.809815 0.844309 0.709029 S\n0.591095 0.500000 0.250000 N\n0.408905 0.500000 0.750000 N\n0.403925 0.795137 0.333598 N\n0.596075 0.204863 0.666402 N\n0.403925 0.204863 0.166402 N\n0.596075 0.795137 0.833598 N\n0.059838 0.500000 0.250000 N\n0.940162 0.500000 0.750000 N\n0.880349 0.970479 0.139988 N\n0.119651 0.029521 0.860012 N\n0.880349 0.029521 0.360012 N\n0.119651 0.970479 0.639988 N\n0.616643 0.779777 0.007426 N\n0.383357 0.220223 0.992574 N\n0.616643 0.220223 0.492574 N\n0.383357 0.779777 0.507426 N\n",
"nsites": 124,
"nelements": 5,
"elements": [
"Mn",
"As",
"H",
"S",
"N"
],
"chemical_system": "As-H-Mn-N-S",
"density": 1.9693547868325352,
"density_atomic": 0.06891895759889469,
"volume": 1799.2146764853087,
"volume_molar": 8.738003257461605,
"formula_full": "Mn4 As8 H64 S32 N16",
"formula_reduced": "MnAs2H16(S2N)4",
"formula_anonymous": "AB2C4D8E16",
"energy": -618.46785883,
"energy_per_atom": -4.987644022822581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -596.59585883,
"band_gap": 0.9760000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.2511387,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.800000Z",
"spacegroup": 13
}
]
}