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{
"count": 146323,
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"results": [
{
"id": "mp-1030015",
"created_at": "2022-09-04T14:43:16.555621Z",
"structure_string": "Mg108 W36 N144\n1.0\n0.000000 15.989142 0.000028\n27.697809 0.000000 0.000000\n0.000000 -0.000876 -9.028662\nMg W N\n108 36 144\ndirect\n0.999981 0.999960 0.754052 Mg\n0.499981 0.500040 0.254052 Mg\n0.999994 0.666648 0.861535 Mg\n0.499994 0.833352 0.361535 Mg\n0.500039 0.833353 0.828632 Mg\n0.000039 0.666647 0.328632 Mg\n0.673881 0.984051 0.885176 Mg\n0.639132 0.671082 0.885139 Mg\n0.186980 0.844899 0.885294 Mg\n0.173881 0.515949 0.385176 Mg\n0.139132 0.828918 0.385139 Mg\n0.686980 0.655101 0.385294 Mg\n0.839882 0.830419 0.585886 Mg\n0.325803 0.664867 0.586472 Mg\n0.834376 0.504704 0.586126 Mg\n0.339882 0.669581 0.085886 Mg\n0.825803 0.835133 0.086472 Mg\n0.334375 0.995296 0.086126 Mg\n0.802759 0.951660 0.565840 Mg\n0.526101 0.622844 0.565433 Mg\n0.171055 0.925546 0.565515 Mg\n0.302759 0.548340 0.065840 Mg\n0.026101 0.877156 0.065433 Mg\n0.671055 0.574454 0.065515 Mg\n0.854380 0.929180 0.895684 Mg\n0.466585 0.608231 0.895339 Mg\n0.178977 0.962579 0.895526 Mg\n0.354380 0.570820 0.395684 Mg\n0.966585 0.891769 0.395339 Mg\n0.678977 0.537421 0.395526 Mg\n0.009450 0.776304 0.692273 Mg\n0.159784 0.607099 0.692383 Mg\n0.830775 0.616556 0.692366 Mg\n0.509450 0.723696 0.192273 Mg\n0.659784 0.892901 0.192383 Mg\n0.330775 0.883444 0.192366 Mg\n0.526514 0.944636 0.670970 Mg\n0.653706 0.764438 0.670948 Mg\n0.319761 0.790986 0.670910 Mg\n0.026514 0.555364 0.170970 Mg\n0.153706 0.735562 0.170948 Mg\n0.819761 0.709014 0.170910 Mg\n0.659422 0.778874 0.981505 Mg\n0.338591 0.780889 0.981474 Mg\n0.502001 0.940281 0.981512 Mg\n0.159422 0.721126 0.481505 Mg\n0.838591 0.719111 0.481474 Mg\n0.002001 0.559719 0.481512 Mg\n0.995615 0.778456 0.991604 Mg\n0.169955 0.612941 0.991762 Mg\n0.834455 0.608552 0.991698 Mg\n0.495615 0.721544 0.491604 Mg\n0.669955 0.887059 0.491762 Mg\n0.334455 0.891448 0.491698 Mg\n0.499981 0.499960 0.754052 Mg\n0.999981 0.000040 0.254052 Mg\n0.499994 0.166648 0.861535 Mg\n0.999994 0.333352 0.361535 Mg\n0.000039 0.333352 0.828632 Mg\n0.500039 0.166648 0.328632 Mg\n0.173881 0.484051 0.885176 Mg\n0.139132 0.171082 0.885139 Mg\n0.686980 0.344899 0.885294 Mg\n0.673881 0.015949 0.385176 Mg\n0.639132 0.328918 0.385139 Mg\n0.186980 0.155101 0.385294 Mg\n0.339882 0.330419 0.585886 Mg\n0.825803 0.164867 0.586472 Mg\n0.334375 0.004704 0.586126 Mg\n0.839882 0.169581 0.085886 Mg\n0.325803 0.335133 0.086472 Mg\n0.834376 0.495296 0.086126 Mg\n0.302759 0.451660 0.565840 Mg\n0.026101 0.122844 0.565433 Mg\n0.671055 0.425546 0.565515 Mg\n0.802759 0.048340 0.065840 Mg\n0.526101 0.377156 0.065433 Mg\n0.171055 0.074454 0.065515 Mg\n0.354380 0.429180 0.895684 Mg\n0.966585 0.108231 0.895339 Mg\n0.678977 0.462579 0.895526 Mg\n0.854380 0.070820 0.395684 Mg\n0.466585 0.391769 0.395339 Mg\n0.178977 0.037421 0.395526 Mg\n0.509450 0.276304 0.692273 Mg\n0.659784 0.107099 0.692383 Mg\n0.330775 0.116556 0.692366 Mg\n0.009450 0.223696 0.192273 Mg\n0.159784 0.392901 0.192383 Mg\n0.830775 0.383444 0.192366 Mg\n0.026514 0.444636 0.670970 Mg\n0.153706 0.264438 0.670948 Mg\n0.819761 0.290986 0.670910 Mg\n0.526514 0.055364 0.170970 Mg\n0.653706 0.235562 0.170948 Mg\n0.319761 0.209014 0.170910 Mg\n0.159422 0.278874 0.981505 Mg\n0.838591 0.280889 0.981474 Mg\n0.002001 0.440281 0.981512 Mg\n0.659422 0.221126 0.481505 Mg\n0.338591 0.219111 0.481474 Mg\n0.502001 0.059719 0.481512 Mg\n0.495615 0.278456 0.991604 Mg\n0.669955 0.112941 0.991762 Mg\n0.334455 0.108552 0.991698 Mg\n0.995615 0.221544 0.491604 Mg\n0.169955 0.387059 0.491762 Mg\n0.834455 0.391448 0.491698 Mg\n0.013670 0.887977 0.703074 W\n0.325205 0.549120 0.703267 W\n0.661119 0.562813 0.703252 W\n0.513670 0.612023 0.203074 W\n0.825205 0.950880 0.203267 W\n0.161119 0.937187 0.203252 W\n0.177912 0.717075 0.841041 W\n0.986661 0.552499 0.841048 W\n0.835440 0.730420 0.841027 W\n0.677912 0.782925 0.341041 W\n0.486661 0.947501 0.341048 W\n0.335440 0.769580 0.341027 W\n0.676861 0.880530 0.837683 W\n0.482362 0.721362 0.837444 W\n0.340780 0.898149 0.837579 W\n0.176861 0.619470 0.337683 W\n0.982362 0.778638 0.337444 W\n0.840780 0.601851 0.337579 W\n0.513670 0.387977 0.703074 W\n0.825205 0.049120 0.703267 W\n0.161119 0.062813 0.703252 W\n0.013670 0.112023 0.203074 W\n0.325205 0.450880 0.203267 W\n0.661119 0.437187 0.203252 W\n0.677912 0.217075 0.841041 W\n0.486661 0.052499 0.841048 W\n0.335440 0.230420 0.841027 W\n0.177912 0.282925 0.341041 W\n0.986661 0.447501 0.341048 W\n0.835440 0.269580 0.341027 W\n0.176861 0.380530 0.837683 W\n0.982362 0.221362 0.837444 W\n0.840780 0.398149 0.837579 W\n0.676861 0.119470 0.337683 W\n0.482362 0.278638 0.337444 W\n0.340780 0.101851 0.337579 W\n0.067710 0.940646 0.787979 N\n0.877137 0.995724 0.788052 N\n0.555182 0.563415 0.788534 N\n0.567710 0.559354 0.287979 N\n0.377137 0.504276 0.288052 N\n0.055182 0.936585 0.288534 N\n0.785798 0.865641 0.881275 N\n0.405527 0.674310 0.880653 N\n0.308611 0.960062 0.880944 N\n0.285798 0.634359 0.381275 N\n0.905527 0.825690 0.380653 N\n0.808611 0.539938 0.380944 N\n0.077136 0.872488 0.538354 N\n0.270244 0.525166 0.538499 N\n0.652517 0.602295 0.538533 N\n0.577136 0.627512 0.038354 N\n0.770244 0.974834 0.038499 N\n0.152517 0.897705 0.038533 N\n0.877300 0.760220 0.668208 N\n0.201693 0.681226 0.668295 N\n0.921004 0.558537 0.668252 N\n0.377300 0.739780 0.168208 N\n0.701693 0.818774 0.168295 N\n0.421004 0.941463 0.168252 N\n0.060295 0.729565 0.860010 N\n0.064243 0.605043 0.860134 N\n0.875457 0.665361 0.860091 N\n0.560295 0.770435 0.360010 N\n0.564243 0.894957 0.360134 N\n0.375457 0.834639 0.360091 N\n0.674735 0.928054 0.680359 N\n0.554776 0.698696 0.680185 N\n0.270611 0.873284 0.680250 N\n0.174735 0.571946 0.180359 N\n0.054776 0.801304 0.180185 N\n0.770611 0.626716 0.180250 N\n0.865650 0.764428 0.012704 N\n0.213832 0.684956 0.012708 N\n0.920529 0.550593 0.012708 N\n0.365650 0.735572 0.512704 N\n0.713832 0.815044 0.512708 N\n0.420529 0.949407 0.512708 N\n0.231313 0.776302 0.836905 N\n0.548799 0.996184 0.836908 N\n0.719880 0.727525 0.836931 N\n0.731313 0.723698 0.336905 N\n0.048799 0.503816 0.336908 N\n0.219880 0.772475 0.336931 N\n0.020040 0.837078 0.846546 N\n0.245662 0.571404 0.846665 N\n0.734351 0.591456 0.846585 N\n0.520040 0.662922 0.346546 N\n0.745662 0.928596 0.346665 N\n0.234351 0.908544 0.346585 N\n0.622101 0.913564 0.991149 N\n0.559258 0.732185 0.991020 N\n0.318551 0.854284 0.991124 N\n0.122101 0.586436 0.491149 N\n0.059258 0.767815 0.491020 N\n0.818551 0.645716 0.491124 N\n0.903873 0.901563 0.624171 N\n0.400581 0.597207 0.624528 N\n0.695613 0.501132 0.624311 N\n0.403873 0.598437 0.124171 N\n0.900581 0.902793 0.124528 N\n0.195613 0.998868 0.124311 N\n0.620401 0.821454 0.801729 N\n0.421980 0.779137 0.801667 N\n0.457648 0.899467 0.801762 N\n0.120401 0.678546 0.301729 N\n0.921980 0.720863 0.301667 N\n0.957648 0.600533 0.301762 N\n0.567710 0.440646 0.787979 N\n0.377137 0.495724 0.788052 N\n0.055182 0.063415 0.788534 N\n0.067710 0.059354 0.287979 N\n0.877137 0.004276 0.288052 N\n0.555182 0.436585 0.288534 N\n0.285798 0.365641 0.881275 N\n0.905527 0.174310 0.880653 N\n0.808611 0.460062 0.880944 N\n0.785798 0.134359 0.381275 N\n0.405527 0.325690 0.380653 N\n0.308611 0.039938 0.380944 N\n0.577136 0.372488 0.538354 N\n0.770244 0.025166 0.538499 N\n0.152517 0.102295 0.538533 N\n0.077136 0.127512 0.038354 N\n0.270244 0.474834 0.038499 N\n0.652517 0.397705 0.038533 N\n0.377300 0.260220 0.668208 N\n0.701693 0.181226 0.668295 N\n0.421004 0.058537 0.668252 N\n0.877300 0.239780 0.168208 N\n0.201693 0.318774 0.168295 N\n0.921004 0.441463 0.168252 N\n0.560295 0.229565 0.860010 N\n0.564243 0.105043 0.860134 N\n0.375457 0.165361 0.860091 N\n0.060295 0.270435 0.360010 N\n0.064243 0.394957 0.360134 N\n0.875457 0.334639 0.360091 N\n0.174735 0.428054 0.680359 N\n0.054776 0.198696 0.680185 N\n0.770611 0.373284 0.680250 N\n0.674735 0.071946 0.180359 N\n0.554776 0.301304 0.180185 N\n0.270611 0.126716 0.180250 N\n0.365650 0.264428 0.012704 N\n0.713832 0.184956 0.012708 N\n0.420529 0.050593 0.012708 N\n0.865650 0.235572 0.512704 N\n0.213832 0.315044 0.512708 N\n0.920529 0.449407 0.512708 N\n0.731313 0.276302 0.836905 N\n0.048799 0.496184 0.836908 N\n0.219880 0.227525 0.836931 N\n0.231313 0.223698 0.336905 N\n0.548799 0.003816 0.336908 N\n0.719880 0.272475 0.336931 N\n0.520040 0.337078 0.846546 N\n0.745662 0.071404 0.846665 N\n0.234351 0.091456 0.846585 N\n0.020040 0.162922 0.346546 N\n0.245662 0.428596 0.346665 N\n0.734351 0.408544 0.346585 N\n0.122101 0.413564 0.991149 N\n0.059258 0.232185 0.991020 N\n0.818551 0.354284 0.991124 N\n0.622101 0.086436 0.491149 N\n0.559258 0.267815 0.491020 N\n0.318551 0.145716 0.491124 N\n0.403873 0.401563 0.624171 N\n0.900581 0.097207 0.624528 N\n0.195613 0.001132 0.624311 N\n0.903873 0.098437 0.124171 N\n0.400581 0.402793 0.124528 N\n0.695613 0.498868 0.124311 N\n0.120401 0.321454 0.801729 N\n0.921980 0.279137 0.801667 N\n0.957648 0.399467 0.801762 N\n0.620401 0.178546 0.301729 N\n0.421980 0.220863 0.301667 N\n0.457648 0.100533 0.301762 N\n",
"nsites": 288,
"nelements": 3,
"elements": [
"Mg",
"W",
"N"
],
"chemical_system": "Mg-N-W",
"density": 4.676264871407982,
"density_atomic": 0.07202752921402472,
"volume": 3998.4711837640343,
"volume_molar": 8.36088760188571,
"formula_full": "Mg108 W36 N144",
"formula_reduced": "Mg3WN4",
"formula_anonymous": "AB3C4",
"energy": -2083.02990552,
"energy_per_atom": -7.2327427275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2031.04590552,
"band_gap": 3.7059,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0042511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.884000Z",
"spacegroup": 159
},
{
"id": "mp-1195007",
"created_at": "2022-09-04T14:44:28.099220Z",
"structure_string": "Al8 Zn8 B40 H128 C32 N32 O80\n1.0\n13.633057 0.000000 0.000000\n-0.000000 14.094858 0.000000\n0.000000 0.000000 16.489031\nAl Zn B H C N O\n8 8 40 128 32 32 80\ndirect\n0.776402 0.566800 0.843090 Al\n0.276402 0.933200 0.156910 Al\n0.223598 0.066800 0.656910 Al\n0.723598 0.433200 0.343090 Al\n0.223598 0.433200 0.156910 Al\n0.723598 0.066800 0.843090 Al\n0.776402 0.933200 0.343090 Al\n0.276402 0.566800 0.656910 Al\n0.709043 0.872612 0.606156 Zn\n0.209043 0.627388 0.393844 Zn\n0.290957 0.372612 0.893844 Zn\n0.790957 0.127388 0.106156 Zn\n0.290957 0.127388 0.393844 Zn\n0.790957 0.372612 0.606156 Zn\n0.709043 0.627388 0.106156 Zn\n0.209043 0.872612 0.893844 Zn\n0.489474 0.629182 0.639298 B\n0.989474 0.870818 0.360702 B\n0.510526 0.129182 0.860702 B\n0.010526 0.370818 0.139298 B\n0.510526 0.370818 0.360702 B\n0.010526 0.129182 0.639298 B\n0.489474 0.870818 0.139298 B\n0.989474 0.629182 0.860702 B\n0.657259 0.612069 0.691627 B\n0.157259 0.887931 0.308373 B\n0.342741 0.112069 0.808373 B\n0.842741 0.387931 0.191627 B\n0.342741 0.387931 0.308373 B\n0.842741 0.112069 0.691627 B\n0.657259 0.887931 0.191627 B\n0.157259 0.612069 0.808373 B\n0.630770 0.673890 0.550687 B\n0.130770 0.826110 0.449313 B\n0.369230 0.173890 0.949313 B\n0.869230 0.326110 0.050687 B\n0.369230 0.326110 0.449313 B\n0.869230 0.173890 0.550687 B\n0.630770 0.826110 0.050687 B\n0.130770 0.673890 0.949313 B\n0.685023 0.623019 0.410594 B\n0.185023 0.876981 0.589406 B\n0.314977 0.123019 0.089406 B\n0.814977 0.376981 0.910594 B\n0.314977 0.376981 0.589406 B\n0.814977 0.123019 0.410594 B\n0.685023 0.876981 0.910594 B\n0.185023 0.623019 0.089406 B\n0.683233 0.792875 0.441000 B\n0.183233 0.707125 0.559000 B\n0.316767 0.292876 0.059000 B\n0.816767 0.207124 0.941000 B\n0.316767 0.207124 0.559000 B\n0.816767 0.292876 0.441000 B\n0.683233 0.707125 0.941000 B\n0.183233 0.792875 0.059000 B\n0.947309 0.931315 0.653854 H\n0.447309 0.568685 0.346146 H\n0.052691 0.431315 0.846146 H\n0.552691 0.068685 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"nsites": 328,
"nelements": 7,
"elements": [
"Al",
"Zn",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-B-C-H-N-O-Zn",
"density": 1.7887418798798134,
"density_atomic": 0.10352011691638087,
"volume": 3168.4662824032976,
"volume_molar": 5.817362788398344,
"formula_full": "Al8 Zn8 B40 H128 C32 N32 O80",
"formula_reduced": "AlZnB5H16C4(N2O5)2",
"formula_anonymous": "ABC4D4E5F10G16",
"energy": -2140.4298663,
"energy_per_atom": -6.5257008118902435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2073.9178663,
"band_gap": 4.4958,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002151,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.668000Z",
"spacegroup": 61
},
{
"id": "mp-1205185",
"created_at": "2022-09-04T14:40:30.641778Z",
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"nsites": 320,
"nelements": 4,
"elements": [
"Rb",
"Sc",
"As",
"O"
],
"chemical_system": "As-O-Rb-Sc",
"density": 3.984567263377137,
"density_atomic": 0.06289209674707927,
"volume": 5088.079688086737,
"volume_molar": 9.575353774923508,
"formula_full": "Rb48 Sc32 As48 O192",
"formula_reduced": "Rb3Sc2(AsO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -2214.04470676,
"energy_per_atom": -6.918889708625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2082.14070676,
"band_gap": 3.8362,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.901000Z",
"spacegroup": 205
},
{
"id": "mp-1195791",
"created_at": "2022-09-04T14:41:18.999717Z",
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"elements": [
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"density_atomic": 0.09025596462473696,
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"volume_molar": 6.672291172155372,
"formula_full": "Zr8 H256 C80 I8 N40",
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"is_magnetic": false,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:35:13.934000Z",
"spacegroup": 61
},
{
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"created_at": "2022-09-04T14:44:27.728948Z",
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"nelements": 1,
"elements": [
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"chemical_system": "C",
"density": 1.6383714871150652,
"density_atomic": 0.0821476160089512,
"volume": 2921.569872141493,
"volume_molar": 7.33087708758803,
"formula_full": "C240",
"formula_reduced": "C",
"formula_anonymous": "A",
"energy": -2122.47105768,
"energy_per_atom": -8.843629407,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -2122.47105768,
"band_gap": 1.3604,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.046000Z",
"spacegroup": 205
},
{
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"created_at": "2022-09-04T14:48:18.864025Z",
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"nsites": 404,
"nelements": 5,
"elements": [
"K",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O-Si",
"density": 0.9585240483246951,
"density_atomic": 0.08395227003388586,
"volume": 4812.258201439133,
"volume_molar": 7.173291154091805,
"formula_full": "K4 Si28 H248 C100 O24",
"formula_reduced": "KSi7H62C25O6",
"formula_anonymous": "AB6C7D25E62",
"energy": -2146.41745175,
"energy_per_atom": -5.312914484529703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2129.92945175,
"band_gap": 0.9692,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:25.181000Z",
"spacegroup": 14
},
{
"id": "mp-1199781",
"created_at": "2022-09-04T14:46:52.498335Z",
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"nsites": 336,
"nelements": 3,
"elements": [
"Si",
"H",
"O"
],
"chemical_system": "H-O-Si",
"density": 1.6836701639352405,
"density_atomic": 0.06684092630427883,
"volume": 5026.860317142117,
"volume_molar": 9.009660836514307,
"formula_full": "Si96 H96 O144",
"formula_reduced": "Si2H2O3",
"formula_anonymous": "A2B2C3",
"energy": -2274.0172393000003,
"energy_per_atom": -6.76790845029762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2157.9052393,
"band_gap": 6.7783,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007399,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.423000Z",
"spacegroup": 61
},
{
"id": "mp-1201857",
"created_at": "2022-09-04T14:41:54.578635Z",
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C\n0.599531 0.714775 0.915314 C\n0.348837 0.120391 0.545197 C\n0.651163 0.379609 0.045197 C\n0.651163 0.879609 0.454803 C\n0.348837 0.620391 0.954803 C\n0.547713 0.014805 0.584409 C\n0.452287 0.485195 0.084409 C\n0.452287 0.985195 0.415591 C\n0.547713 0.514805 0.915591 C\n",
"nsites": 432,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.8916568044365205,
"density_atomic": 0.08310124212152224,
"volume": 5198.478253408887,
"volume_molar": 7.246751800885942,
"formula_full": "Si48 H288 C96",
"formula_reduced": "Si(H3C)2",
"formula_anonymous": "AB2C6",
"energy": -2203.71775876,
"energy_per_atom": -5.101198515648148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2203.71775876,
"band_gap": 3.6216,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054911,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.331000Z",
"spacegroup": 14
},
{
"id": "mp-1197409",
"created_at": "2022-09-04T14:47:20.548105Z",
"structure_string": "Ga8 Si24 H276 C110 S8\n1.0\n11.040693 6.374340 11.480218\n-11.040690 6.374348 11.480210\n0.000008 -12.748690 11.480215\nGa Si H C S\n8 24 276 110 8\ndirect\n0.291927 0.128062 0.267725 Ga\n0.128076 0.267724 0.291912 Ga\n0.267737 0.291913 0.128063 Ga\n0.708073 0.871938 0.732275 Ga\n0.871924 0.732276 0.708088 Ga\n0.732263 0.708087 0.871937 Ga\n0.309200 0.309184 0.309186 Ga\n0.690800 0.690816 0.690814 Ga\n0.450242 0.987158 0.271788 Si\n0.987161 0.271787 0.450240 Si\n0.271788 0.450241 0.987159 Si\n0.549758 0.012842 0.728212 Si\n0.012839 0.728213 0.549760 Si\n0.728212 0.549759 0.012841 Si\n0.294928 0.958118 0.392711 Si\n0.958120 0.392710 0.294927 Si\n0.392712 0.294928 0.958117 Si\n0.705072 0.041882 0.607289 Si\n0.041880 0.607290 0.705073 Si\n0.607288 0.705072 0.041883 Si\n0.299787 0.953873 0.209587 Si\n0.953875 0.209586 0.299786 Si\n0.209588 0.299786 0.953874 Si\n0.700213 0.046127 0.790413 Si\n0.046125 0.790414 0.700214 Si\n0.790412 0.700214 0.046126 Si\n0.419264 0.451022 0.295839 Si\n0.451027 0.295839 0.419261 Si\n0.295844 0.419258 0.451020 Si\n0.580736 0.548978 0.704161 Si\n0.548973 0.704161 0.580739 Si\n0.704156 0.580742 0.548980 Si\n0.479202 0.965269 0.126908 H\n0.965269 0.126908 0.479202 H\n0.126908 0.479202 0.965269 H\n0.520798 0.034731 0.873092 H\n0.034731 0.873092 0.520798 H\n0.873092 0.520798 0.034731 H\n0.484393 0.065786 0.137026 H\n0.065786 0.137025 0.484393 H\n0.137026 0.484393 0.065786 H\n0.515607 0.934214 0.862974 H\n0.934214 0.862975 0.515607 H\n0.862974 0.515607 0.934214 H\n0.562619 0.987895 0.162104 H\n0.987895 0.162104 0.562619 H\n0.162104 0.562619 0.987895 H\n0.437381 0.012105 0.837896 H\n0.012105 0.837896 0.437381 H\n0.837896 0.437381 0.012105 H\n0.476134 0.048278 0.386772 H\n0.048278 0.386771 0.476133 H\n0.386771 0.476134 0.048277 H\n0.523866 0.951722 0.613228 H\n0.951722 0.613229 0.523867 H\n0.613229 0.523866 0.951723 H\n0.560744 0.035339 0.312116 H\n0.035339 0.312116 0.560744 H\n0.312116 0.560744 0.035339 H\n0.439256 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"nsites": 426,
"nelements": 5,
"elements": [
"Ga",
"Si",
"H",
"C",
"S"
],
"chemical_system": "C-Ga-H-S-Si",
"density": 1.0576806732473845,
"density_atomic": 0.08787726561304585,
"volume": 4847.670179860012,
"volume_molar": 6.8528995730449545,
"formula_full": "Ga8 Si24 H276 C110 S8",
"formula_reduced": "Ga4Si12H138C55S4",
"formula_anonymous": "A4B4C12D55E138",
"energy": -2227.69903371,
"energy_per_atom": -5.22934045471831,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2223.67503371,
"band_gap": 3.7169,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.230000Z",
"spacegroup": 148
},
{
"id": "mp-1203403",
"created_at": "2022-09-04T14:46:02.018746Z",
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0.547566 Cl\n0.575935 0.239429 0.952434 Cl\n0.924065 0.239429 0.452434 Cl\n0.424065 0.760571 0.047566 Cl\n0.367247 0.798353 0.467287 Cl\n0.867247 0.201647 0.032713 Cl\n0.632753 0.201647 0.532713 Cl\n0.132753 0.798353 0.967287 Cl\n0.231472 0.948508 0.468898 Cl\n0.731472 0.051492 0.031102 Cl\n0.768528 0.051492 0.531102 Cl\n0.268528 0.948508 0.968898 Cl\n0.961737 0.058701 0.374444 Cl\n0.461737 0.941299 0.125556 Cl\n0.038263 0.941299 0.625556 Cl\n0.538263 0.058701 0.874444 Cl\n0.960476 0.471385 0.365792 Cl\n0.460476 0.528615 0.134208 Cl\n0.039524 0.528615 0.634208 Cl\n0.539524 0.471385 0.865792 Cl\n0.115507 0.563782 0.463012 Cl\n0.615507 0.436218 0.036988 Cl\n0.884493 0.436218 0.536988 Cl\n0.384493 0.563782 0.963012 Cl\n0.377267 0.593365 0.372662 Cl\n0.877267 0.406635 0.127338 Cl\n0.622733 0.406635 0.627338 Cl\n0.122733 0.593365 0.872662 Cl\n",
"nsites": 286,
"nelements": 3,
"elements": [
"C",
"S",
"Cl"
],
"chemical_system": "C-Cl-S",
"density": 1.8476708138435418,
"density_atomic": 0.0714647409156926,
"volume": 4001.9735093896998,
"volume_molar": 8.426729996970613,
"formula_full": "C242 S4 Cl40",
"formula_reduced": "C121(SCl10)2",
"formula_anonymous": "A2B20C121",
"energy": -2267.52016137,
"energy_per_atom": -7.928392172622378,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2240.94816137,
"band_gap": 1.572,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.617000Z",
"spacegroup": 14
},
{
"id": "mp-1204603",
"created_at": "2022-09-04T14:45:27.007244Z",
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"nsites": 444,
"nelements": 5,
"elements": [
"Si",
"Bi",
"Te",
"H",
"C"
],
"chemical_system": "Bi-C-H-Si-Te",
"density": 1.2353650532105733,
"density_atomic": 0.07380481634228052,
"volume": 6015.867554508715,
"volume_molar": 8.159549821344248,
"formula_full": "Si40 Bi4 Te8 H292 C100",
"formula_reduced": "Si10BiTe2H73C25",
"formula_anonymous": "AB2C10D25E73",
"energy": -2255.56984229,
"energy_per_atom": -5.08011225740991,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2255.56984229,
"band_gap": 1.9396,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.48e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.583000Z",
"spacegroup": 14
},
{
"id": "mp-1197377",
"created_at": "2022-09-04T14:43:00.664418Z",
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O\n0.775861 0.547242 0.894411 O\n0.224139 0.952758 0.394411 O\n0.224139 0.452758 0.105589 O\n0.775861 0.047242 0.605589 O\n0.768253 0.687396 0.830172 O\n0.231747 0.812604 0.330172 O\n0.231747 0.312604 0.169828 O\n0.768253 0.187396 0.669828 O\n0.129506 0.130941 0.887336 O\n0.870494 0.369059 0.387336 O\n0.870494 0.869059 0.112664 O\n0.129506 0.630941 0.612664 O\n0.140682 0.027103 0.811364 O\n0.859318 0.472897 0.311364 O\n0.859318 0.972897 0.188636 O\n0.140682 0.527103 0.688636 O\n0.080313 0.927754 0.892052 O\n0.919687 0.572246 0.392052 O\n0.919687 0.072246 0.107948 O\n0.080313 0.427754 0.607948 O\n0.274406 0.031273 0.877908 O\n0.725594 0.468727 0.377908 O\n0.725594 0.968727 0.122092 O\n0.274406 0.531273 0.622092 O\n0.963797 0.710418 0.959622 O\n0.036203 0.789582 0.459622 O\n0.036203 0.289582 0.040378 O\n0.963797 0.210418 0.540378 O\n0.967646 0.875791 0.007439 O\n0.032354 0.624209 0.507439 O\n0.032354 0.124209 0.992561 O\n0.967646 0.375791 0.492561 O\n0.859706 0.837312 0.929302 O\n0.140294 0.662688 0.429302 O\n0.140294 0.162688 0.070698 O\n0.859706 0.337312 0.570698 O\n0.790141 0.721180 0.001175 O\n0.209859 0.778820 0.501175 O\n0.209859 0.278820 0.998825 O\n0.790141 0.221180 0.498825 O\n0.400890 0.240827 0.936074 O\n0.599110 0.259173 0.436074 O\n0.599110 0.759173 0.063926 O\n0.400890 0.740827 0.563926 O\n0.590429 0.375560 0.942355 O\n0.409571 0.124440 0.442355 O\n0.409571 0.624440 0.057645 O\n0.590429 0.875560 0.557645 O\n0.481190 0.310130 0.019093 O\n0.518810 0.189870 0.519093 O\n0.518810 0.689870 0.980907 O\n0.481190 0.810130 0.480907 O\n0.422157 0.430207 0.960409 O\n0.577843 0.069793 0.460409 O\n0.577843 0.569793 0.039591 O\n0.422157 0.930207 0.539591 O\n0.375702 0.892613 0.060673 O\n0.624298 0.607387 0.560673 O\n0.624298 0.107387 0.939327 O\n0.375702 0.392613 0.439327 O\n0.362803 0.035037 0.997854 O\n0.637197 0.464963 0.497854 O\n0.637197 0.964962 0.002146 O\n0.362803 0.535038 0.502146 O\n0.235539 0.986876 0.066407 O\n0.764461 0.513124 0.566407 O\n0.764461 0.013124 0.933593 O\n0.235539 0.486876 0.433593 O\n0.221435 0.848177 0.998538 O\n0.778565 0.651823 0.498538 O\n0.778565 0.151823 0.001462 O\n0.221435 0.348177 0.501462 O\n0.855769 0.360667 0.056855 O\n0.144231 0.139333 0.556855 O\n0.144231 0.639333 0.943145 O\n0.855769 0.860667 0.443145 O\n0.845580 0.468249 0.982752 O\n0.154420 0.031751 0.482752 O\n0.154420 0.531751 0.017248 O\n0.845580 0.968249 0.517248 O\n0.942567 0.559905 0.059377 O\n0.057433 0.940095 0.559377 O\n0.057433 0.440095 0.940623 O\n0.942567 0.059905 0.440623 O\n0.738671 0.492178 0.055281 O\n0.261329 0.007822 0.555281 O\n0.261329 0.507822 0.944719 O\n0.738671 0.992178 0.444719 O\n",
"nsites": 312,
"nelements": 3,
"elements": [
"Ca",
"P",
"O"
],
"chemical_system": "Ca-O-P",
"density": 2.7809851625435837,
"density_atomic": 0.07019137044572522,
"volume": 4444.990858830017,
"volume_molar": 8.579602765637066,
"formula_full": "Ca72 P48 O192",
"formula_reduced": "Ca3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -2391.95951014,
"energy_per_atom": -7.666536891474359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2260.05551014,
"band_gap": 4.9039,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.680000Z",
"spacegroup": 14
}
]
}