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{
"id": "mp-1199781",
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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-1199586",
"created_at": "2022-09-04T14:48:18.864025Z",
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"nelements": 5,
"elements": [
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"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,
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"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-1196583",
"created_at": "2022-09-04T14:44:27.728948Z",
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"nsites": 392,
"nelements": 5,
"elements": [
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],
"chemical_system": "C-H-I-N-Zr",
"density": 1.3474031770288606,
"density_atomic": 0.09025596462473696,
"volume": 4343.203262297884,
"volume_molar": 6.672291172155372,
"formula_full": "Zr8 H256 C80 I8 N40",
"formula_reduced": "ZrH32C10IN5",
"formula_anonymous": "ABC5D10E32",
"energy": -2120.6957053200003,
"energy_per_atom": -5.409938023775511,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2103.22370532,
"band_gap": 3.1279,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.934000Z",
"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-1195007",
"created_at": "2022-09-04T14:44:28.099220Z",
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C\n0.886621 0.792221 0.677027 C\n0.386621 0.707779 0.322973 C\n0.113379 0.292221 0.822973 C\n0.613379 0.207779 0.177027 C\n0.113379 0.207779 0.322973 C\n0.613379 0.292221 0.677027 C\n0.886621 0.707779 0.177027 C\n0.386621 0.792221 0.822973 C\n0.560299 0.029390 0.615228 C\n0.060299 0.470610 0.384772 C\n0.439701 0.529390 0.884772 C\n0.939701 0.970610 0.115228 C\n0.439701 0.970610 0.384772 C\n0.939701 0.529390 0.615228 C\n0.560299 0.470610 0.115228 C\n0.060299 0.029390 0.884772 C\n0.504595 0.938442 0.636150 C\n0.004595 0.561558 0.363850 C\n0.495405 0.438442 0.863850 C\n0.995405 0.061558 0.136150 C\n0.495405 0.061558 0.363850 C\n0.995405 0.438442 0.636150 C\n0.504595 0.561558 0.136150 C\n0.004595 0.938442 0.863850 C\n0.789712 0.822533 0.707159 N\n0.289712 0.677467 0.292841 N\n0.210288 0.322533 0.792841 N\n0.710288 0.177467 0.207159 N\n0.210288 0.177467 0.292841 N\n0.710288 0.322533 0.707159 N\n0.789712 0.677467 0.207159 N\n0.289712 0.822533 0.792841 N\n0.854462 0.892214 0.557384 N\n0.354462 0.607786 0.442616 N\n0.145538 0.392214 0.942616 N\n0.645538 0.107786 0.057384 N\n0.145538 0.107786 0.442616 N\n0.645538 0.392214 0.557384 N\n0.854462 0.607786 0.057384 N\n0.354462 0.892214 0.942616 N\n0.653614 0.007696 0.573526 N\n0.153614 0.492304 0.426474 N\n0.346386 0.507696 0.926474 N\n0.846386 0.992304 0.073526 N\n0.346386 0.992304 0.426474 N\n0.846386 0.507696 0.573526 N\n0.653614 0.492304 0.073526 N\n0.153614 0.007696 0.926474 N\n0.572254 0.871258 0.675697 N\n0.072254 0.628742 0.324303 N\n0.427746 0.371258 0.824303 N\n0.927746 0.128742 0.175697 N\n0.427746 0.128742 0.324303 N\n0.927746 0.371258 0.675697 N\n0.572254 0.628742 0.175697 N\n0.072254 0.871258 0.824303 N\n0.392578 0.616963 0.650911 O\n0.892578 0.883037 0.349089 O\n0.607422 0.116963 0.849089 O\n0.107422 0.383037 0.150911 O\n0.607422 0.383037 0.349089 O\n0.107422 0.116963 0.650911 O\n0.392578 0.883037 0.150911 O\n0.892578 0.616963 0.849089 O\n0.555693 0.599161 0.700255 O\n0.055693 0.900839 0.299745 O\n0.444307 0.099161 0.799745 O\n0.944307 0.400839 0.200255 O\n0.444307 0.400839 0.299745 O\n0.944307 0.099161 0.700255 O\n0.555693 0.900839 0.200255 O\n0.055693 0.599161 0.799745 O\n0.720572 0.583560 0.749388 O\n0.220572 0.916440 0.250612 O\n0.279428 0.083560 0.750612 O\n0.779428 0.416440 0.249388 O\n0.279428 0.416440 0.250612 O\n0.779428 0.083560 0.749388 O\n0.720572 0.916440 0.249388 O\n0.220572 0.583560 0.750612 O\n0.525963 0.673583 0.571054 O\n0.025963 0.826417 0.428946 O\n0.474037 0.173583 0.928946 O\n0.974037 0.326417 0.071054 O\n0.474037 0.326417 0.428946 O\n0.974037 0.173583 0.571054 O\n0.525963 0.826417 0.071054 O\n0.025963 0.673583 0.928946 O\n0.692962 0.653415 0.621535 O\n0.192962 0.846585 0.378465 O\n0.307038 0.153415 0.878465 O\n0.807038 0.346585 0.121535 O\n0.307038 0.346585 0.378465 O\n0.807038 0.153415 0.621535 O\n0.692962 0.846585 0.121535 O\n0.192962 0.653415 0.878465 O\n0.652972 0.602330 0.487515 O\n0.152972 0.897670 0.512485 O\n0.347028 0.102330 0.012485 O\n0.847028 0.397670 0.987515 O\n0.347028 0.397670 0.512485 O\n0.847028 0.102330 0.487515 O\n0.652972 0.897670 0.987515 O\n0.152972 0.602330 0.012485 O\n0.658575 0.772222 0.521356 O\n0.158575 0.727778 0.478644 O\n0.341425 0.272222 0.978644 O\n0.841425 0.227778 0.021356 O\n0.341425 0.227778 0.478644 O\n0.841425 0.272222 0.521356 O\n0.658575 0.727778 0.021356 O\n0.158575 0.772222 0.978644 O\n0.712818 0.556738 0.355729 O\n0.212818 0.943262 0.644271 O\n0.287182 0.056738 0.144271 O\n0.787182 0.443262 0.855729 O\n0.287182 0.443262 0.644271 O\n0.787182 0.056738 0.355729 O\n0.712818 0.943262 0.855729 O\n0.212818 0.556738 0.144271 O\n0.690436 0.718775 0.385506 O\n0.190436 0.781225 0.614494 O\n0.309564 0.218775 0.114494 O\n0.809564 0.281225 0.885506 O\n0.309564 0.281225 0.614494 O\n0.809564 0.218775 0.385506 O\n0.690436 0.781225 0.885506 O\n0.190436 0.718775 0.114494 O\n0.702314 0.883840 0.420667 O\n0.202314 0.616160 0.579333 O\n0.297686 0.383840 0.079333 O\n0.797686 0.116160 0.920667 O\n0.297686 0.116160 0.579333 O\n0.797686 0.383840 0.420667 O\n0.702314 0.616160 0.920667 O\n0.202314 0.883840 0.079333 O\n",
"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-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-1198280",
"created_at": "2022-09-04T14:39:25.379436Z",
"structure_string": "Li16 H256 Pt8 C96 O16\n1.0\n0.000000 -15.065184 0.000000\n-15.656138 -0.000000 0.000000\n0.000000 0.000000 -17.001664\nLi H Pt C O\n16 256 8 96 16\ndirect\n0.995847 0.372778 0.014411 Li\n0.504153 0.872778 0.985589 Li\n0.495847 0.627222 0.485589 Li\n0.004153 0.127222 0.514411 Li\n0.004153 0.627222 0.985589 Li\n0.495847 0.127222 0.014411 Li\n0.504153 0.372778 0.514411 Li\n0.995847 0.872778 0.485589 Li\n0.101581 0.505652 0.073226 Li\n0.398419 0.005652 0.926774 Li\n0.601581 0.494348 0.426774 Li\n0.898419 0.994348 0.573226 Li\n0.898419 0.494348 0.926774 Li\n0.601581 0.994348 0.073226 Li\n0.398419 0.505652 0.573226 Li\n0.101581 0.005652 0.426774 Li\n0.925511 0.398685 0.847864 H\n0.574489 0.898685 0.152136 H\n0.425511 0.601315 0.652136 H\n0.074489 0.101315 0.347864 H\n0.074489 0.601315 0.152136 H\n0.425511 0.101315 0.847864 H\n0.574489 0.398685 0.347864 H\n0.925511 0.898685 0.652136 H\n0.032814 0.372619 0.817813 H\n0.467186 0.872619 0.182187 H\n0.532814 0.627381 0.682187 H\n0.967186 0.127381 0.317813 H\n0.967186 0.627381 0.182187 H\n0.532814 0.127381 0.817813 H\n0.467186 0.372619 0.317813 H\n0.032814 0.872619 0.682187 H\n0.989676 0.324543 0.901871 H\n0.510324 0.824543 0.098129 H\n0.489676 0.675457 0.598129 H\n0.010324 0.175457 0.401871 H\n0.010324 0.675457 0.098129 H\n0.489676 0.175457 0.901871 H\n0.510324 0.324543 0.401871 H\n0.989676 0.824543 0.598129 H\n0.051148 0.626440 0.828119 H\n0.448852 0.126440 0.171881 H\n0.551148 0.373560 0.671881 H\n0.948852 0.873560 0.328119 H\n0.948852 0.373560 0.171881 H\n0.551148 0.873560 0.828119 H\n0.448852 0.626440 0.328119 H\n0.051148 0.126440 0.671881 H\n0.984670 0.542234 0.791511 H\n0.515330 0.042234 0.208489 H\n0.484670 0.457766 0.708489 H\n0.015330 0.957766 0.291511 H\n0.015330 0.457766 0.208489 H\n0.484670 0.957766 0.791511 H\n0.515330 0.542234 0.291511 H\n0.984670 0.042234 0.708489 H\n0.943135 0.611562 0.863760 H\n0.556865 0.111562 0.136240 H\n0.443135 0.388438 0.636240 H\n0.056865 0.888438 0.363760 H\n0.056865 0.388438 0.136240 H\n0.443135 0.888438 0.863760 H\n0.556865 0.611562 0.363760 H\n0.943135 0.111562 0.636240 H\n0.163911 0.609763 0.018841 H\n0.336089 0.109763 0.981159 H\n0.663911 0.390237 0.481159 H\n0.836089 0.890237 0.518841 H\n0.836089 0.390237 0.981159 H\n0.663911 0.890237 0.018841 H\n0.336089 0.609763 0.518841 H\n0.163911 0.109763 0.481159 H\n0.226275 0.562211 0.943570 H\n0.273725 0.062211 0.056430 H\n0.726275 0.437789 0.556430 H\n0.773725 0.937789 0.443570 H\n0.773725 0.437789 0.056430 H\n0.726275 0.937789 0.943570 H\n0.273725 0.562211 0.443570 H\n0.226275 0.062211 0.556430 H\n0.150889 0.644884 0.921379 H\n0.349111 0.144884 0.078621 H\n0.650889 0.355116 0.578621 H\n0.849111 0.855116 0.421379 H\n0.849111 0.355116 0.078621 H\n0.650889 0.855116 0.921379 H\n0.349111 0.644884 0.421379 H\n0.150889 0.144884 0.578621 H\n0.162681 0.394276 0.045099 H\n0.337319 0.894276 0.954901 H\n0.662681 0.605724 0.454901 H\n0.837319 0.105724 0.545099 H\n0.837319 0.605724 0.954901 H\n0.662681 0.105724 0.045099 H\n0.337319 0.394276 0.545099 H\n0.162681 0.894276 0.454901 H\n0.130432 0.329325 0.965458 H\n0.369568 0.829325 0.034542 H\n0.630432 0.670675 0.534542 H\n0.869568 0.170675 0.465458 H\n0.869568 0.670675 0.034542 H\n0.630432 0.170675 0.965458 H\n0.369568 0.329325 0.465458 H\n0.130432 0.829325 0.534542 H\n0.216306 0.404337 0.954823 H\n0.283694 0.904337 0.045177 H\n0.716306 0.595663 0.545177 H\n0.783694 0.095663 0.454823 H\n0.783694 0.595663 0.045177 H\n0.716306 0.095663 0.954823 H\n0.283694 0.404337 0.454823 H\n0.216306 0.904337 0.545177 H\n0.127590 0.218981 0.040811 H\n0.372410 0.718981 0.959189 H\n0.627590 0.781019 0.459189 H\n0.872410 0.281019 0.540811 H\n0.872410 0.781019 0.959189 H\n0.627590 0.281019 0.040811 H\n0.372410 0.218981 0.540811 H\n0.127590 0.718981 0.459189 H\n0.074744 0.121360 0.018198 H\n0.425256 0.621360 0.981802 H\n0.574744 0.878640 0.481802 H\n0.925256 0.378640 0.518198 H\n0.925256 0.878640 0.981802 H\n0.574744 0.378640 0.018198 H\n0.425256 0.121360 0.518198 H\n0.074744 0.621360 0.481802 H\n0.123935 0.125041 0.157452 H\n0.376065 0.625041 0.842548 H\n0.623935 0.874959 0.342548 H\n0.876065 0.374959 0.657452 H\n0.876065 0.874959 0.842548 H\n0.623935 0.374959 0.157452 H\n0.376065 0.125041 0.657452 H\n0.123935 0.625041 0.342548 H\n0.058325 0.217796 0.175661 H\n0.441675 0.717796 0.824339 H\n0.558325 0.782204 0.324339 H\n0.941675 0.282204 0.675661 H\n0.941675 0.782204 0.824339 H\n0.558325 0.282204 0.175661 H\n0.441675 0.217796 0.675661 H\n0.058325 0.717796 0.324339 H\n0.006528 0.118086 0.155271 H\n0.493472 0.618086 0.844729 H\n0.506528 0.881914 0.344729 H\n0.993472 0.381914 0.655271 H\n0.993472 0.881914 0.844729 H\n0.506528 0.381914 0.155271 H\n0.493472 0.118086 0.655271 H\n0.006528 0.618086 0.344729 H\n0.866104 0.224829 0.987418 H\n0.633896 0.724829 0.012582 H\n0.366104 0.775171 0.512582 H\n0.133896 0.275171 0.487418 H\n0.133896 0.775171 0.012582 H\n0.366104 0.275171 0.987418 H\n0.633896 0.224829 0.487418 H\n0.866104 0.724829 0.512582 H\n0.894445 0.141902 0.053675 H\n0.605555 0.641902 0.946325 H\n0.394445 0.858098 0.446325 H\n0.105555 0.358098 0.553675 H\n0.105555 0.858098 0.946325 H\n0.394445 0.358098 0.053675 H\n0.605555 0.141902 0.553675 H\n0.894445 0.641902 0.446325 H\n0.871988 0.087142 0.917281 H\n0.628012 0.587142 0.082719 H\n0.371988 0.912858 0.582719 H\n0.128012 0.412858 0.417281 H\n0.128012 0.912858 0.082719 H\n0.371988 0.412858 0.917281 H\n0.628012 0.087142 0.417281 H\n0.871988 0.587142 0.582719 H\n0.957781 0.155101 0.880989 H\n0.542219 0.655101 0.119011 H\n0.457781 0.844899 0.619011 H\n0.042219 0.344899 0.380989 H\n0.042219 0.844899 0.119011 H\n0.457781 0.344899 0.880989 H\n0.542219 0.155101 0.380989 H\n0.957781 0.655101 0.619011 H\n0.983188 0.068634 0.945099 H\n0.516812 0.568634 0.054901 H\n0.483188 0.931366 0.554901 H\n0.016812 0.431366 0.445099 H\n0.016812 0.931366 0.054901 H\n0.483188 0.431366 0.945099 H\n0.516812 0.068634 0.445099 H\n0.983188 0.568634 0.554901 H\n0.362113 0.517784 0.169847 H\n0.137887 0.017784 0.830153 H\n0.862113 0.482216 0.330153 H\n0.637887 0.982216 0.669847 H\n0.637887 0.482216 0.830153 H\n0.862113 0.982216 0.169847 H\n0.137887 0.517784 0.669847 H\n0.362113 0.017784 0.330153 H\n0.314176 0.549993 0.078923 H\n0.185824 0.049993 0.921077 H\n0.814176 0.450007 0.421077 H\n0.685824 0.950007 0.578923 H\n0.685824 0.450007 0.921077 H\n0.814176 0.950007 0.078923 H\n0.185824 0.549993 0.578923 H\n0.314176 0.049993 0.421077 H\n0.366987 0.676374 0.156944 H\n0.133013 0.176374 0.843056 H\n0.866987 0.323626 0.343056 H\n0.633013 0.823626 0.656944 H\n0.633013 0.323626 0.843056 H\n0.866987 0.823626 0.156944 H\n0.133013 0.676374 0.656944 H\n0.366987 0.176374 0.343056 H\n0.249602 0.679899 0.143467 H\n0.250398 0.179899 0.856533 H\n0.749602 0.320101 0.356533 H\n0.750398 0.820101 0.643467 H\n0.750398 0.320101 0.856533 H\n0.749602 0.820101 0.143467 H\n0.250398 0.679899 0.643467 H\n0.249602 0.179899 0.356533 H\n0.295413 0.648679 0.235684 H\n0.204587 0.148679 0.764316 H\n0.795413 0.351321 0.264316 H\n0.704587 0.851321 0.735684 H\n0.704587 0.351321 0.764316 H\n0.795413 0.851321 0.235684 H\n0.204587 0.648679 0.735684 H\n0.295413 0.148679 0.264316 H\n0.269267 0.505033 0.276737 H\n0.230733 0.005033 0.723263 H\n0.769267 0.494967 0.223263 H\n0.730733 0.994967 0.776737 H\n0.730733 0.494967 0.723263 H\n0.769267 0.994967 0.276737 H\n0.230733 0.505033 0.776737 H\n0.269267 0.005033 0.223263 H\n0.158632 0.469563 0.259947 H\n0.341368 0.969563 0.740053 H\n0.658632 0.530437 0.240053 H\n0.841368 0.030437 0.759947 H\n0.841368 0.530437 0.740053 H\n0.658632 0.030437 0.259947 H\n0.341368 0.469563 0.759947 H\n0.158632 0.969563 0.240053 H\n0.259793 0.347555 0.292085 H\n0.240207 0.847555 0.707915 H\n0.759793 0.652445 0.207915 H\n0.740207 0.152445 0.792085 H\n0.740207 0.652445 0.707915 H\n0.759793 0.152445 0.292085 H\n0.240207 0.347555 0.792085 H\n0.259793 0.847555 0.207915 H\n0.216235 0.336813 0.194853 H\n0.283765 0.836813 0.805147 H\n0.716235 0.663187 0.305147 H\n0.783765 0.163187 0.694853 H\n0.783765 0.663187 0.805147 H\n0.716235 0.163187 0.194853 H\n0.283765 0.336813 0.694853 H\n0.216235 0.836813 0.305147 H\n0.327662 0.371516 0.210075 H\n0.172338 0.871516 0.789925 H\n0.827662 0.628484 0.289925 H\n0.672338 0.128484 0.710075 H\n0.672338 0.628484 0.789925 H\n0.827662 0.128484 0.210075 H\n0.172338 0.371516 0.710075 H\n0.327662 0.871516 0.289925 H\n0.068860 0.488190 0.922393 Pt\n0.431140 0.988190 0.077607 Pt\n0.568860 0.511810 0.577607 Pt\n0.931140 0.011810 0.422393 Pt\n0.931140 0.511810 0.077607 Pt\n0.568860 0.011810 0.922393 Pt\n0.431140 0.488190 0.422393 Pt\n0.068860 0.988190 0.577607 Pt\n0.068453 0.180173 0.053203 C\n0.431547 0.680173 0.946797 C\n0.568453 0.819827 0.446797 C\n0.931547 0.319827 0.553203 C\n0.931547 0.819827 0.946797 C\n0.568453 0.319827 0.053203 C\n0.431547 0.180173 0.553203 C\n0.068453 0.680173 0.446797 C\n0.062986 0.159467 0.140328 C\n0.437014 0.659467 0.859672 C\n0.562986 0.840533 0.359672 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{
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},
{
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"created_at": "2022-09-04T14:40:32.271013Z",
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"nsites": 380,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.9168823035689219,
"density_atomic": 0.08397318647213704,
"volume": 4525.254024105504,
"volume_molar": 7.171504396820995,
"formula_full": "Si44 H252 C84",
"formula_reduced": "Si11(H3C)21",
"formula_anonymous": "A11B21C63",
"energy": -1937.94044367,
"energy_per_atom": -5.099843272815789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1937.94044367,
"band_gap": 3.4006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.943000Z",
"spacegroup": 14
},
{
"id": "mp-1201539",
"created_at": "2022-09-04T14:40:55.486739Z",
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"nelements": 4,
"elements": [
"Zn",
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"P",
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],
"chemical_system": "Bi-O-P-Zn",
"density": 6.895494938380161,
"density_atomic": 0.06829455890640258,
"volume": 4451.3062953760455,
"volume_molar": 8.81789245941733,
"formula_full": "Zn16 Bi64 P32 O192",
"formula_reduced": "ZnBi4(PO6)2",
"formula_anonymous": "AB2C4D12",
"energy": -2046.25446257,
"energy_per_atom": -6.731100205822369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1914.35046257,
"band_gap": 3.1599,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.032000Z",
"spacegroup": 15
},
{
"id": "mp-1198848",
"created_at": "2022-09-04T14:45:58.785363Z",
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C\n0.687865 0.784984 0.400283 C\n",
"nsites": 392,
"nelements": 5,
"elements": [
"Cr",
"B",
"P",
"H",
"C"
],
"chemical_system": "B-C-Cr-H-P",
"density": 0.8671499766571843,
"density_atomic": 0.0897381869078308,
"volume": 4368.262982654412,
"volume_molar": 6.710789428123037,
"formula_full": "Cr8 B48 P16 H272 C48",
"formula_reduced": "CrB6P2(H17C3)2",
"formula_anonymous": "AB2C6D6E34",
"energy": -1898.2797831,
"energy_per_atom": -4.8425504670918365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1898.2797831,
"band_gap": 0.7523,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.9999993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.005000Z",
"spacegroup": 61
}
]
}