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=-formula_anonymous&page=12107",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=12105",
"results": [
{
"id": "mp-1228320",
"created_at": "2022-09-04T14:46:35.858475Z",
"structure_string": "Cs19 W12 N30\n1.0\n10.351858 -6.679062 0.000000\n10.351858 6.679062 0.000000\n6.042498 0.000000 10.735877\nCs W N\n19 12 30\ndirect\n0.442908 0.828021 0.556319 Cs\n0.828021 0.556319 0.442908 Cs\n0.556319 0.442908 0.828021 Cs\n0.944249 0.055075 0.323128 Cs\n0.055075 0.323128 0.944249 Cs\n0.323128 0.944249 0.055075 Cs\n0.557092 0.171979 0.443681 Cs\n0.171979 0.443681 0.557092 Cs\n0.443681 0.557092 0.171979 Cs\n0.055751 0.944925 0.676872 Cs\n0.944925 0.676872 0.055751 Cs\n0.676872 0.055751 0.944925 Cs\n0.576112 0.923122 0.750300 Cs\n0.923122 0.750300 0.576112 Cs\n0.750300 0.576112 0.923122 Cs\n0.076878 0.249700 0.423888 Cs\n0.249700 0.423888 0.076878 Cs\n0.423888 0.076878 0.249700 Cs\n0.500000 0.500000 0.500000 Cs\n0.600343 0.744447 0.208414 W\n0.744447 0.208414 0.600343 W\n0.208414 0.600343 0.744447 W\n0.099518 0.710266 0.242953 W\n0.710266 0.242953 0.099518 W\n0.242953 0.099518 0.710266 W\n0.399657 0.255553 0.791586 W\n0.255553 0.791586 0.399657 W\n0.791586 0.399657 0.255553 W\n0.900482 0.289734 0.757047 W\n0.289734 0.757047 0.900482 W\n0.757047 0.900482 0.289734 W\n0.330434 0.169550 0.749961 N\n0.169550 0.749961 0.330434 N\n0.749961 0.330434 0.169550 N\n0.830450 0.250039 0.669566 N\n0.250039 0.669566 0.830450 N\n0.669566 0.830450 0.250039 N\n0.692575 0.570809 0.238878 N\n0.570809 0.238878 0.692575 N\n0.238878 0.692575 0.570809 N\n0.195462 0.735098 0.071861 N\n0.735098 0.071861 0.195462 N\n0.071861 0.195462 0.735098 N\n0.307425 0.429191 0.761122 N\n0.429191 0.761122 0.307425 N\n0.761122 0.307425 0.429191 N\n0.804538 0.264902 0.928139 N\n0.264902 0.928139 0.804538 N\n0.928139 0.804538 0.264902 N\n0.690448 0.893674 0.451811 N\n0.893674 0.451811 0.690448 N\n0.451811 0.690448 0.893674 N\n0.190096 0.953117 0.393052 N\n0.953117 0.393052 0.190096 N\n0.393052 0.190096 0.953117 N\n0.309552 0.106326 0.548189 N\n0.106326 0.548189 0.309552 N\n0.548189 0.309552 0.106326 N\n0.809904 0.046883 0.606948 N\n0.046883 0.606948 0.809904 N\n0.606948 0.809904 0.046883 N\n",
"nsites": 61,
"nelements": 3,
"elements": [
"Cs",
"W",
"N"
],
"chemical_system": "Cs-N-W",
"density": 5.762092136206194,
"density_atomic": 0.04108927999782022,
"volume": 1484.5721317880489,
"volume_molar": 14.656233354099838,
"formula_full": "Cs19 W12 N30",
"formula_reduced": "Cs19(W2N5)6",
"formula_anonymous": "A12B19C30",
"energy": -463.67239808,
"energy_per_atom": -7.601186853770492,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -452.84239808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3108371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.940000Z",
"spacegroup": 148
},
{
"id": "mp-1207769",
"created_at": "2022-09-04T14:39:18.175986Z",
"structure_string": "Yb12 Ga19 Au25\n1.0\n4.571365 0.000000 0.000000\n0.000000 13.255641 0.000000\n0.000000 0.000000 18.528605\nYb Ga Au\n12 19 25\ndirect\n0.000000 0.293291 0.246348 Yb\n0.000000 0.706709 0.246348 Yb\n0.000000 0.000000 0.260385 Yb\n0.500000 0.500000 0.505132 Yb\n0.500000 0.500000 0.007693 Yb\n0.500000 0.207048 0.509856 Yb\n0.500000 0.792952 0.509856 Yb\n0.500000 0.202340 0.006272 Yb\n0.500000 0.797660 0.006272 Yb\n0.000000 0.000000 0.753288 Yb\n0.000000 0.298012 0.748352 Yb\n0.000000 0.701988 0.748352 Yb\n0.500000 0.000000 0.915262 Ga\n0.000000 0.325882 0.073375 Ga\n0.000000 0.674118 0.073375 Ga\n0.000000 0.148071 0.898314 Ga\n0.000000 0.851929 0.898314 Ga\n0.500000 0.500000 0.245141 Ga\n0.500000 0.166480 0.680507 Ga\n0.500000 0.833520 0.680507 Ga\n0.500000 0.166368 0.329429 Ga\n0.500000 0.833632 0.329429 Ga\n0.500000 0.000000 0.091371 Ga\n0.000000 0.138704 0.114375 Ga\n0.000000 0.861296 0.114375 Ga\n0.000000 0.000000 0.508619 Ga\n0.500000 0.348087 0.861432 Ga\n0.500000 0.651913 0.861432 Ga\n0.000000 0.500000 0.845847 Ga\n0.000000 0.332109 0.421097 Ga\n0.000000 0.667891 0.421097 Ga\n0.000000 0.348164 0.935721 Au\n0.000000 0.651836 0.935721 Au\n0.500000 0.142365 0.192128 Au\n0.500000 0.857635 0.192128 Au\n0.500000 0.152147 0.819953 Au\n0.500000 0.847853 0.819953 Au\n0.500000 0.365619 0.355066 Au\n0.500000 0.634381 0.355066 Au\n0.500000 0.360524 0.140031 Au\n0.500000 0.639476 0.140031 Au\n0.000000 0.500000 0.157422 Au\n0.500000 0.500000 0.769730 Au\n0.500000 0.364418 0.646614 Au\n0.500000 0.635582 0.646614 Au\n0.000000 0.500000 0.339513 Au\n0.500000 0.000000 0.414772 Au\n0.000000 0.135250 0.399662 Au\n0.000000 0.864750 0.399662 Au\n0.000000 0.135119 0.618820 Au\n0.000000 0.864881 0.618820 Au\n0.000000 0.347840 0.556805 Au\n0.000000 0.652160 0.556805 Au\n0.000000 0.500000 0.667272 Au\n0.000000 0.000000 0.002967 Au\n0.500000 0.000000 0.592376 Au\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Yb",
"Ga",
"Au"
],
"chemical_system": "Au-Ga-Yb",
"density": 12.312999767676803,
"density_atomic": 0.049876810260392916,
"volume": 1122.7662656781702,
"volume_molar": 12.074029450881245,
"formula_full": "Yb12 Ga19 Au25",
"formula_reduced": "Yb12Ga19Au25",
"formula_anonymous": "A12B19C25",
"energy": -194.10422953,
"energy_per_atom": -3.466146955892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.10422953,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.396000Z",
"spacegroup": 25
},
{
"id": "mp-30082",
"created_at": "2022-09-04T14:45:00.602260Z",
"structure_string": "Ni19 Ge12\n1.0\n3.355831 5.825326 0.000000\n-3.355831 5.825326 0.000000\n0.000000 0.011575 10.063170\nNi Ge\n19 12\ndirect\n0.671393 0.328607 0.500000 Ni\n0.005458 0.998541 0.254405 Ni\n0.001459 0.994542 0.745595 Ni\n0.663318 0.667878 0.252269 Ni\n0.332122 0.336682 0.747731 Ni\n0.338528 0.997604 0.003628 Ni\n0.002396 0.661472 0.996372 Ni\n0.666552 0.014694 0.125755 Ni\n0.985306 0.333448 0.874245 Ni\n0.660489 0.001564 0.377044 Ni\n0.998436 0.339511 0.622956 Ni\n0.664954 0.981052 0.623821 Ni\n0.018948 0.335046 0.376179 Ni\n0.669332 0.002392 0.874226 Ni\n0.997608 0.330668 0.125774 Ni\n0.339874 0.648681 0.125847 Ni\n0.351319 0.660126 0.874153 Ni\n0.323271 0.653517 0.377255 Ni\n0.346483 0.676729 0.622745 Ni\n0.974277 0.025723 0.000000 Ge\n0.022761 0.977239 0.500000 Ge\n0.637399 0.331809 0.252494 Ge\n0.668191 0.362601 0.747506 Ge\n0.668579 0.631395 0.002282 Ge\n0.368605 0.331421 0.997718 Ge\n0.671280 0.680260 0.497968 Ge\n0.319740 0.328720 0.502032 Ge\n0.335707 0.035896 0.252259 Ge\n0.964104 0.664293 0.747741 Ge\n0.363628 0.971516 0.752015 Ge\n0.028484 0.636372 0.247985 Ge\n",
"nsites": 31,
"nelements": 2,
"elements": [
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni",
"density": 8.38552122165281,
"density_atomic": 0.07879099275641824,
"volume": 393.4459881199399,
"volume_molar": 7.643184264243762,
"formula_full": "Ni19 Ge12",
"formula_reduced": "Ni19Ge12",
"formula_anonymous": "A12B19",
"energy": -174.91779564,
"energy_per_atom": -5.6425095367741935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.91779564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0140448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.001000Z",
"spacegroup": 5
},
{
"id": "mp-684907",
"created_at": "2022-09-04T14:43:35.864245Z",
"structure_string": "U12 O19\n1.0\n1.925043 -3.334272 0.000000\n1.925043 3.334272 0.000000\n0.000000 0.000000 37.028007\nU O\n12 19\ndirect\n0.666667 0.333333 0.000426 U\n0.333333 0.666667 0.915635 U\n0.000000 0.000000 0.833515 U\n0.666667 0.333333 0.751451 U\n0.333333 0.666667 0.665925 U\n0.666667 0.333333 0.498969 U\n0.000000 0.000000 0.584074 U\n0.333333 0.666667 0.416584 U\n0.000000 0.000000 0.334421 U\n0.666667 0.333333 0.249502 U\n0.000000 0.000000 0.082148 U\n0.333333 0.666667 0.167593 U\n0.333333 0.666667 0.975207 O\n0.000000 0.000000 0.900799 O\n0.666667 0.333333 0.812477 O\n0.333333 0.666667 0.854346 O\n0.000000 0.000000 0.645584 O\n0.000000 0.000000 0.765962 O\n0.666667 0.333333 0.558490 O\n0.666667 0.333333 0.691139 O\n0.333333 0.666667 0.484258 O\n0.333333 0.666667 0.604428 O\n0.000000 0.000000 0.395777 O\n0.666667 0.333333 0.437722 O\n0.333333 0.666667 0.349170 O\n0.333333 0.666667 0.229315 O\n0.000000 0.000000 0.274977 O\n0.666667 0.333333 0.183478 O\n0.666667 0.333333 0.062065 O\n0.333333 0.666667 0.107894 O\n0.000000 0.000000 0.020835 O\n",
"nsites": 31,
"nelements": 2,
"elements": [
"U",
"O"
],
"chemical_system": "O-U",
"density": 11.04029039148847,
"density_atomic": 0.0652168623711717,
"volume": 475.33718846466866,
"volume_molar": 9.234024056118978,
"formula_full": "U12 O19",
"formula_reduced": "U12O19",
"formula_anonymous": "A12B19",
"energy": -332.37654831,
"energy_per_atom": -10.721824139032258,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.32354831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.2847774,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.804000Z",
"spacegroup": 156
},
{
"id": "mp-867986",
"created_at": "2022-09-04T14:45:03.549612Z",
"structure_string": "La18 Ni12 O41\n1.0\n10.100302 6.158871 0.000000\n-10.100302 6.158871 0.000000\n0.000000 2.334409 7.431378\nLa Ni O\n18 12 41\ndirect\n0.825823 0.183129 0.240011 La\n0.815688 0.175656 0.759117 La\n0.848510 0.490686 0.909536 La\n0.840897 0.482568 0.423779 La\n0.510346 0.152022 0.089506 La\n0.518191 0.157776 0.575451 La\n0.002288 0.002288 0.752568 La\n0.326336 0.326336 0.066213 La\n0.677682 0.677682 0.893240 La\n0.675717 0.675717 0.424581 La\n0.331911 0.331911 0.592307 La\n0.998279 0.998279 0.255307 La\n0.490686 0.848510 0.909536 La\n0.157776 0.518191 0.575451 La\n0.482568 0.840897 0.423779 La\n0.152022 0.510346 0.089506 La\n0.183129 0.825823 0.240011 La\n0.175656 0.815688 0.759117 La\n0.934374 0.736328 0.582154 Ni\n0.265351 0.067061 0.915052 Ni\n0.596282 0.402121 0.250819 Ni\n0.595305 0.401939 0.751218 Ni\n0.927552 0.734953 0.085292 Ni\n0.264290 0.070407 0.417723 Ni\n0.734953 0.927552 0.085292 Ni\n0.736328 0.934374 0.582154 Ni\n0.067061 0.265351 0.915052 Ni\n0.402121 0.596282 0.250819 Ni\n0.070407 0.264290 0.417723 Ni\n0.401939 0.595305 0.751218 Ni\n0.908718 0.086835 0.001418 O\n0.894318 0.116107 0.497372 O\n0.942525 0.353542 0.947154 O\n0.611486 0.020990 0.619902 O\n0.638613 0.048353 0.048704 O\n0.983905 0.394781 0.380778 O\n0.692091 0.277891 0.284898 O\n0.723089 0.313460 0.717545 O\n0.761730 0.563800 0.167190 O\n0.940750 0.723002 0.328740 O\n0.442669 0.221109 0.833762 O\n0.603014 0.397248 0.009808 O\n0.278011 0.060137 0.652901 O\n0.584683 0.419459 0.489129 O\n0.919114 0.747952 0.838301 O\n0.754401 0.580297 0.667942 O\n0.252949 0.077417 0.179528 O\n0.417971 0.252529 0.330277 O\n0.852678 0.852678 0.542217 O\n0.188073 0.188073 0.879800 O\n0.818391 0.818391 0.125674 O\n0.472618 0.472618 0.793680 O\n0.138054 0.138054 0.465938 O\n0.419459 0.584683 0.489129 O\n0.077417 0.252949 0.179528 O\n0.580297 0.754401 0.667942 O\n0.252529 0.417971 0.330277 O\n0.747952 0.919114 0.838301 O\n0.563800 0.761730 0.167190 O\n0.221109 0.442669 0.833762 O\n0.723002 0.940750 0.328740 O\n0.397248 0.603014 0.009808 O\n0.060137 0.278011 0.652901 O\n0.277891 0.692091 0.284898 O\n0.313460 0.723089 0.717545 O\n0.353542 0.942525 0.947154 O\n0.020991 0.611486 0.619902 O\n0.394781 0.983905 0.380778 O\n0.048353 0.638613 0.048704 O\n0.116107 0.894318 0.497372 O\n0.086835 0.908718 0.001418 O\n",
"nsites": 71,
"nelements": 3,
"elements": [
"La",
"Ni",
"O"
],
"chemical_system": "La-Ni-O",
"density": 6.933754932840783,
"density_atomic": 0.07679333585591319,
"volume": 924.5593931902739,
"volume_molar": 7.842009587002839,
"formula_full": "La18 Ni12 O41",
"formula_reduced": "La18Ni12O41",
"formula_anonymous": "A12B18C41",
"energy": -561.5491179100001,
"energy_per_atom": -7.909142505774649,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -502.89011791,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0013665,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.496000Z",
"spacegroup": 8
},
{
"id": "mp-675339",
"created_at": "2022-09-04T14:45:36.341032Z",
"structure_string": "La18 Ni12 O41\n1.0\n13.391958 0.383722 14.190341\n5.974877 7.582112 3.347391\n-0.592961 -0.084551 10.061306\nLa Ni O\n18 12 41\ndirect\n0.019965 0.300708 0.969932 La\n0.728401 0.408676 0.563641 La\n0.316784 0.338099 0.871884 La\n0.491785 0.902635 0.917566 La\n0.801099 0.228331 0.178539 La\n0.450390 0.759315 0.573908 La\n0.390181 0.669430 0.024441 La\n0.209560 0.259642 0.414076 La\n0.807082 0.121028 0.824892 La\n0.716068 0.930616 0.178086 La\n0.844445 0.661691 0.511271 La\n0.124248 0.187464 0.223553 La\n0.681448 0.659112 0.052527 La\n0.456995 0.437797 0.434206 La\n0.107068 0.846297 0.081305 La\n0.588330 0.104470 0.943395 La\n0.150991 0.692124 0.482275 La\n0.027833 0.663003 0.980361 La\n0.923046 0.357061 0.755848 Ni\n0.899132 0.902853 0.474210 Ni\n0.245005 0.309924 0.689827 Ni\n0.463556 0.131778 0.395914 Ni\n0.524662 0.595699 0.125334 Ni\n0.262443 0.874264 0.431667 Ni\n0.648705 0.076479 0.531068 Ni\n0.512881 0.382646 0.726219 Ni\n0.945312 0.668115 0.775335 Ni\n0.765445 0.637254 0.306955 Ni\n0.051580 0.983932 0.741722 Ni\n0.519650 0.954683 0.579348 Ni\n0.145389 0.034393 0.038064 O\n0.749198 0.997397 0.570198 O\n0.397854 0.182204 0.286442 O\n0.308827 0.943786 0.195313 O\n0.991767 0.730594 0.253378 O\n0.235236 0.272877 0.146607 O\n0.989222 0.765015 0.547121 O\n0.225952 0.686317 0.182744 O\n0.667591 0.802107 0.829632 O\n0.139781 0.471824 0.637143 O\n0.108892 0.970431 0.508346 O\n0.605029 0.451517 0.530867 O\n0.139267 0.346512 0.969606 O\n0.553050 0.207980 0.201870 O\n0.373599 0.619790 0.296932 O\n0.247438 0.499469 0.709946 O\n0.016281 0.921437 0.956620 O\n0.512048 0.773585 0.721222 O\n0.614793 0.570912 0.874439 O\n0.265657 0.886094 0.617919 O\n0.673540 0.156581 0.313434 O\n0.279319 0.918433 0.930395 O\n0.378373 0.529737 0.736131 O\n0.549706 0.581976 0.286900 O\n0.955233 0.367287 0.532345 O\n0.480964 0.216927 0.842048 O\n0.444626 0.009207 0.208631 O\n0.924444 0.176708 0.205377 O\n0.641145 0.744899 0.305313 O\n0.572087 0.358445 0.833816 O\n0.388896 0.064600 0.603468 O\n0.901549 0.618185 0.027175 O\n0.856898 0.111326 0.555649 O\n0.834154 0.273251 0.877406 O\n0.884458 0.475598 0.327022 O\n0.668623 0.862631 0.500800 O\n0.860255 0.399570 0.001336 O\n0.996761 0.450279 0.677534 O\n0.761649 0.870001 0.909383 O\n0.206671 0.079641 0.634455 O\n0.930687 0.852350 0.857667 O\n",
"nsites": 71,
"nelements": 3,
"elements": [
"La",
"Ni",
"O"
],
"chemical_system": "La-Ni-O",
"density": 6.058036151508573,
"density_atomic": 0.06709449776002695,
"volume": 1058.2089794299027,
"volume_molar": 8.975610461440588,
"formula_full": "La18 Ni12 O41",
"formula_reduced": "La18Ni12O41",
"formula_anonymous": "A12B18C41",
"energy": -527.97463799,
"energy_per_atom": -7.436262506901409,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.41763799,
"band_gap": 0.2766000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 22.0001539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.016000Z",
"spacegroup": 1
},
{
"id": "mp-758069",
"created_at": "2022-09-04T14:43:36.611828Z",
"structure_string": "Sr18 Co12 O35\n1.0\n10.294624 6.101718 0.000000\n-10.294624 6.101718 0.000000\n0.000000 2.452565 7.341418\nSr Co O\n18 12 35\ndirect\n0.506474 0.150734 0.837157 Sr\n0.191114 0.811797 0.000556 Sr\n0.811797 0.191114 0.000556 Sr\n0.007236 0.007236 0.005493 Sr\n0.150734 0.506474 0.837157 Sr\n0.006945 0.006945 0.487316 Sr\n0.188595 0.810632 0.498753 Sr\n0.509173 0.148830 0.333909 Sr\n0.810632 0.188595 0.498753 Sr\n0.846641 0.479516 0.663574 Sr\n0.681895 0.681895 0.651846 Sr\n0.479516 0.846641 0.663574 Sr\n0.148830 0.509173 0.333909 Sr\n0.681875 0.681875 0.166296 Sr\n0.314181 0.314181 0.847830 Sr\n0.314508 0.314508 0.337943 Sr\n0.846069 0.480130 0.173230 Sr\n0.480130 0.846069 0.173230 Sr\n0.263054 0.069908 0.666039 Co\n0.597539 0.402956 0.000204 Co\n0.402956 0.597539 0.000204 Co\n0.712338 0.931695 0.839282 Co\n0.931695 0.712338 0.839282 Co\n0.069908 0.263054 0.666039 Co\n0.400598 0.598140 0.499752 Co\n0.598140 0.400598 0.499752 Co\n0.264555 0.067636 0.167626 Co\n0.929224 0.736961 0.332921 Co\n0.067636 0.264555 0.167626 Co\n0.736961 0.929224 0.332921 Co\n0.245289 0.050126 0.928038 O\n0.588064 0.749741 0.915712 O\n0.137821 0.137821 0.681451 O\n0.635289 0.038114 0.832704 O\n0.700238 0.313869 0.997949 O\n0.313869 0.700238 0.997949 O\n0.749741 0.588064 0.915712 O\n0.038114 0.635289 0.832704 O\n0.050126 0.245289 0.928038 O\n0.585859 0.419306 0.766818 O\n0.307894 0.696181 0.497312 O\n0.033569 0.648960 0.328411 O\n0.648960 0.033569 0.328411 O\n0.967403 0.355278 0.666838 O\n0.244041 0.050018 0.424486 O\n0.585718 0.420086 0.230778 O\n0.570520 0.741295 0.422249 O\n0.950298 0.770555 0.596309 O\n0.260815 0.429754 0.577042 O\n0.696181 0.307894 0.497312 O\n0.429754 0.260815 0.577042 O\n0.355278 0.967403 0.666838 O\n0.419306 0.585859 0.766818 O\n0.050018 0.244041 0.424486 O\n0.741295 0.570520 0.422249 O\n0.770555 0.950298 0.596309 O\n0.420086 0.585718 0.230778 O\n0.950663 0.771150 0.043239 O\n0.146430 0.146430 0.176439 O\n0.856971 0.856971 0.321578 O\n0.964894 0.354274 0.172477 O\n0.425396 0.251770 0.081388 O\n0.251770 0.425396 0.081388 O\n0.354274 0.964894 0.172477 O\n0.771150 0.950663 0.043239 O\n",
"nsites": 65,
"nelements": 3,
"elements": [
"Sr",
"Co",
"O"
],
"chemical_system": "Co-O-Sr",
"density": 5.121033665386451,
"density_atomic": 0.0704759254301522,
"volume": 922.3007658753014,
"volume_molar": 8.544961592549031,
"formula_full": "Sr18 Co12 O35",
"formula_reduced": "Sr18Co12O35",
"formula_anonymous": "A12B18C35",
"energy": -438.48831167,
"energy_per_atom": -6.745974025692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.78731167,
"band_gap": 0.0352999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 37.9992784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.322000Z",
"spacegroup": 8
},
{
"id": "mp-1229054",
"created_at": "2022-09-04T14:46:22.289516Z",
"structure_string": "Al53 Fe17 Si12\n1.0\n8.782992 0.000000 0.000000\n-2.891105 8.301763 0.000000\n-2.991123 -4.107884 16.077544\nAl Fe Si\n53 17 12\ndirect\n0.421886 0.385826 0.808108 Al\n0.921884 0.386223 0.306625 Al\n0.078116 0.613777 0.693375 Al\n0.578114 0.614174 0.191892 Al\n0.802223 0.704682 0.896070 Al\n0.287355 0.687705 0.388342 Al\n0.249562 0.209744 0.953134 Al\n0.758974 0.220678 0.449642 Al\n0.435545 0.101044 0.657096 Al\n0.939267 0.093465 0.146643 Al\n0.712645 0.312295 0.611658 Al\n0.197777 0.295318 0.103930 Al\n0.241026 0.779322 0.550358 Al\n0.750438 0.790256 0.046866 Al\n0.060733 0.906535 0.853357 Al\n0.564455 0.898956 0.342904 Al\n0.198057 0.460319 0.877944 Al\n0.696473 0.460306 0.374621 Al\n0.199554 0.249587 0.662437 Al\n0.701972 0.247869 0.159751 Al\n0.524300 0.679851 0.772361 Al\n0.021122 0.676889 0.266787 Al\n0.303527 0.539694 0.625379 Al\n0.801943 0.539681 0.122056 Al\n0.298028 0.752131 0.840249 Al\n0.800446 0.750413 0.337563 Al\n0.978878 0.323111 0.733213 Al\n0.475700 0.320149 0.227639 Al\n0.827379 0.062753 0.582527 Al\n0.308944 0.056677 0.074248 Al\n0.563268 0.839282 0.625109 Al\n0.058275 0.847357 0.115800 Al\n0.121568 0.764229 0.971179 Al\n0.631590 0.756138 0.469200 Al\n0.691056 0.943323 0.925752 Al\n0.172621 0.937247 0.417473 Al\n0.941725 0.152643 0.884200 Al\n0.436732 0.160718 0.374891 Al\n0.368410 0.243862 0.530800 Al\n0.878432 0.235771 0.028821 Al\n0.500000 0.000000 0.500000 Al\n0.709603 0.359003 0.781071 Al\n0.208016 0.351908 0.277155 Al\n0.609296 0.442596 0.964599 Al\n0.110315 0.441112 0.465084 Al\n0.379569 0.070105 0.824170 Al\n0.882168 0.071553 0.320030 Al\n0.791984 0.648092 0.722845 Al\n0.290397 0.640997 0.218929 Al\n0.889685 0.558888 0.534916 Al\n0.390704 0.557404 0.035401 Al\n0.117832 0.928447 0.679970 Al\n0.620431 0.929895 0.175830 Al\n0.688954 0.207446 0.896288 Fe\n0.190304 0.206514 0.397327 Fe\n0.809696 0.793486 0.602673 Fe\n0.311046 0.792554 0.103712 Fe\n0.992909 0.594193 0.829020 Fe\n0.492615 0.595556 0.329993 Fe\n0.987465 0.341002 0.580727 Fe\n0.486984 0.341430 0.081572 Fe\n0.360521 0.837147 0.702717 Fe\n0.862493 0.836953 0.203494 Fe\n0.507385 0.404444 0.670007 Fe\n0.007091 0.405807 0.170980 Fe\n0.513016 0.658570 0.918428 Fe\n0.012535 0.658998 0.419273 Fe\n0.137507 0.163047 0.796506 Fe\n0.639479 0.162853 0.297283 Fe\n0.000000 0.000000 0.000000 Fe\n0.909207 0.453218 0.928989 Si\n0.407096 0.454852 0.429101 Si\n0.538899 0.144145 0.990696 Si\n0.034245 0.140576 0.489090 Si\n0.630600 0.018986 0.775621 Si\n0.132103 0.022240 0.270878 Si\n0.592904 0.545148 0.570899 Si\n0.090793 0.546782 0.071011 Si\n0.965755 0.859424 0.510910 Si\n0.461101 0.855855 0.009304 Si\n0.867897 0.977760 0.729122 Si\n0.369400 0.981014 0.224379 Si\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Al",
"Fe",
"Si"
],
"chemical_system": "Al-Fe-Si",
"density": 3.8477983154291375,
"density_atomic": 0.06994897058129532,
"volume": 1172.283156114483,
"volume_molar": 8.609334361827404,
"formula_full": "Al53 Fe17 Si12",
"formula_reduced": "Al53Fe17Si12",
"formula_anonymous": "A12B17C53",
"energy": -432.23380219,
"energy_per_atom": -5.2711439291463416,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.08580219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.055455,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.236000Z",
"spacegroup": 2
},
{
"id": "mp-767798",
"created_at": "2022-09-04T14:39:45.225545Z",
"structure_string": "Ni17 As12 O48\n1.0\n9.269181 4.872213 0.000000\n-9.269181 4.872213 0.000000\n0.000000 0.079330 9.749642\nNi As O\n17 12 48\ndirect\n0.228032 0.273901 0.750939 Ni\n0.376645 0.628159 0.752875 Ni\n0.372253 0.122449 0.997371 Ni\n0.226610 0.773390 0.500000 Ni\n0.727171 0.272829 0.000000 Ni\n0.272228 0.727772 0.000000 Ni\n0.777156 0.728913 0.751329 Ni\n0.271087 0.222844 0.248671 Ni\n0.376021 0.125146 0.501750 Ni\n0.877551 0.627747 0.002629 Ni\n0.371841 0.623355 0.247125 Ni\n0.488161 0.511839 0.500000 Ni\n0.726099 0.771968 0.249061 Ni\n0.875996 0.125666 0.246107 Ni\n0.874854 0.623979 0.498250 Ni\n0.773083 0.226917 0.500000 Ni\n0.874334 0.124004 0.753893 Ni\n0.174355 0.923596 0.797202 As\n0.076404 0.825645 0.202798 As\n0.078095 0.328774 0.047682 As\n0.501406 0.498594 0.000000 As\n0.999987 0.500750 0.751112 As\n0.499250 0.000013 0.248888 As\n0.169621 0.423304 0.451195 As\n0.671226 0.921905 0.952318 As\n0.670753 0.418316 0.299361 As\n0.581684 0.329247 0.700639 As\n0.576696 0.830379 0.548805 As\n0.998548 0.001452 0.500000 As\n0.081697 0.697373 0.093547 O\n0.219286 0.101768 0.855113 O\n0.302627 0.918303 0.906453 O\n0.062648 0.268030 0.881380 O\n0.178187 0.590593 0.827764 O\n0.060235 0.767628 0.370385 O\n0.558846 0.270002 0.867595 O\n0.221204 0.014678 0.164075 O\n0.382168 0.467731 0.864378 O\n0.085093 0.202769 0.159635 O\n0.032901 0.619807 0.614152 O\n0.407588 0.317613 0.076331 O\n0.533034 0.124412 0.115468 O\n0.223706 0.517343 0.085044 O\n0.482657 0.776294 0.914956 O\n0.380193 0.967099 0.385848 O\n0.178902 0.092805 0.424569 O\n0.875588 0.466966 0.884532 O\n0.682387 0.592412 0.923669 O\n0.797231 0.914907 0.840365 O\n0.310841 0.416649 0.354502 O\n0.532269 0.617832 0.135622 O\n0.032817 0.122582 0.636416 O\n0.232372 0.939765 0.629615 O\n0.985322 0.778796 0.835925 O\n0.480372 0.275881 0.338182 O\n0.729998 0.441154 0.132405 O\n0.409407 0.821813 0.172236 O\n0.211342 0.596895 0.389370 O\n0.713535 0.098574 0.890507 O\n0.254303 0.445788 0.611348 O\n0.731970 0.937352 0.118620 O\n0.416446 0.312311 0.628218 O\n0.583417 0.197662 0.596013 O\n0.898232 0.780714 0.144887 O\n0.687689 0.583554 0.371782 O\n0.802338 0.416583 0.403987 O\n0.554212 0.745697 0.388652 O\n0.901426 0.286465 0.109493 O\n0.403105 0.788658 0.610630 O\n0.677795 0.084931 0.327265 O\n0.724119 0.519628 0.661818 O\n0.877418 0.967183 0.363584 O\n0.583351 0.689159 0.645498 O\n0.907195 0.821098 0.575431 O\n0.725578 0.015267 0.585009 O\n0.984733 0.274422 0.414991 O\n0.915069 0.322205 0.672735 O\n",
"nsites": 77,
"nelements": 3,
"elements": [
"Ni",
"As",
"O"
],
"chemical_system": "As-Ni-O",
"density": 5.024934321111064,
"density_atomic": 0.08743884887718194,
"volume": 880.6154356875795,
"volume_molar": 6.887259881999131,
"formula_full": "Ni17 As12 O48",
"formula_reduced": "Ni17(AsO4)12",
"formula_anonymous": "A12B17C48",
"energy": -506.68081725,
"energy_per_atom": -6.580270353896104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -430.50781725,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0002967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.135000Z",
"spacegroup": 5
},
{
"id": "mp-640442",
"created_at": "2022-09-04T14:47:43.481964Z",
"structure_string": "Na34 In24 Ga58\n1.0\n0.000000 11.009253 11.009253\n11.009253 0.000000 11.009253\n11.009253 11.009253 0.000000\nNa In Ga\n34 24 58\ndirect\n0.496092 0.884324 0.123492 Na\n0.275116 0.908295 0.908295 Na\n0.496092 0.123492 0.884324 Na\n0.123492 0.884324 0.496092 Na\n0.126508 0.753908 0.753908 Na\n0.365676 0.753908 0.126508 Na\n0.123492 0.496092 0.884324 Na\n0.250000 0.250000 0.250000 Na\n0.974884 0.341705 0.341705 Na\n0.341705 0.974884 0.341705 Na\n0.341705 0.341705 0.974884 Na\n0.753908 0.126508 0.753908 Na\n0.365676 0.753908 0.753908 Na\n0.884324 0.496092 0.496092 Na\n0.496092 0.496092 0.123492 Na\n0.496092 0.884324 0.496092 Na\n0.753908 0.365676 0.126508 Na\n0.126508 0.365676 0.753908 Na\n0.908295 0.275116 0.908295 Na\n0.753908 0.753908 0.126508 Na\n0.753908 0.365676 0.753908 Na\n0.496092 0.123492 0.496092 Na\n0.753908 0.126508 0.365676 Na\n0.000000 0.000000 0.000000 Na\n0.123492 0.496092 0.496092 Na\n0.908295 0.908295 0.908295 Na\n0.884324 0.123492 0.496092 Na\n0.126508 0.753908 0.365676 Na\n0.496092 0.496092 0.884324 Na\n0.341705 0.341705 0.341705 Na\n0.753908 0.753908 0.365676 Na\n0.908295 0.908295 0.275116 Na\n0.884324 0.496092 0.123492 Na\n0.365676 0.126508 0.753908 Na\n0.742674 0.353291 0.353291 In\n0.896709 0.896709 0.507326 In\n0.507326 0.699255 0.896709 In\n0.353291 0.550745 0.742674 In\n0.353291 0.550745 0.353291 In\n0.353291 0.353291 0.742674 In\n0.353291 0.742674 0.550745 In\n0.742674 0.550745 0.353291 In\n0.507326 0.896709 0.896709 In\n0.896709 0.507326 0.699255 In\n0.699255 0.896709 0.896709 In\n0.550745 0.353291 0.353291 In\n0.550745 0.353291 0.742674 In\n0.742674 0.353291 0.550745 In\n0.550745 0.742674 0.353291 In\n0.896709 0.507326 0.896709 In\n0.896709 0.699255 0.896709 In\n0.896709 0.699255 0.507326 In\n0.507326 0.896709 0.699255 In\n0.353291 0.742674 0.353291 In\n0.353291 0.353291 0.550745 In\n0.699255 0.896709 0.507326 In\n0.699255 0.507326 0.896709 In\n0.896709 0.896709 0.699255 In\n0.234873 0.942698 0.234873 Ga\n0.131173 0.783668 0.953986 Ga\n0.585178 0.244465 0.585178 Ga\n0.015127 0.662444 0.307302 Ga\n0.131173 0.131173 0.953986 Ga\n0.234873 0.942698 0.587556 Ga\n0.015127 0.015127 0.662444 Ga\n0.005535 0.664822 0.664822 Ga\n0.783668 0.953986 0.131173 Ga\n0.131173 0.783668 0.131173 Ga\n0.942698 0.587556 0.234873 Ga\n0.118827 0.118827 0.466332 Ga\n0.783668 0.131173 0.953986 Ga\n0.585178 0.585178 0.585178 Ga\n0.296014 0.118827 0.118827 Ga\n0.131173 0.953986 0.131173 Ga\n0.587556 0.234873 0.942698 Ga\n0.662444 0.015127 0.307302 Ga\n0.664822 0.664822 0.005535 Ga\n0.296014 0.466332 0.118827 Ga\n0.118827 0.466332 0.118827 Ga\n0.118827 0.466332 0.296014 Ga\n0.131173 0.131173 0.783668 Ga\n0.307302 0.015127 0.015127 Ga\n0.466332 0.118827 0.296014 Ga\n0.750000 0.750000 0.750000 Ga\n0.234873 0.234873 0.587556 Ga\n0.244465 0.585178 0.585178 Ga\n0.015127 0.307302 0.662444 Ga\n0.664822 0.664822 0.664822 Ga\n0.587556 0.234873 0.234873 Ga\n0.131173 0.953986 0.783668 Ga\n0.953986 0.131173 0.131173 Ga\n0.783668 0.131173 0.131173 Ga\n0.664822 0.005535 0.664822 Ga\n0.015127 0.662444 0.015127 Ga\n0.118827 0.118827 0.296014 Ga\n0.585178 0.585178 0.244465 Ga\n0.662444 0.307302 0.015127 Ga\n0.015127 0.015127 0.307302 Ga\n0.466332 0.118827 0.118827 Ga\n0.587556 0.942698 0.234873 Ga\n0.942698 0.234873 0.234873 Ga\n0.662444 0.015127 0.015127 Ga\n0.234873 0.587556 0.234873 Ga\n0.307302 0.662444 0.015127 Ga\n0.466332 0.296014 0.118827 Ga\n0.118827 0.296014 0.118827 Ga\n0.953986 0.783668 0.131173 Ga\n0.234873 0.587556 0.942698 Ga\n0.942698 0.234873 0.587556 Ga\n0.118827 0.296014 0.466332 Ga\n0.500000 0.500000 0.500000 Ga\n0.296014 0.118827 0.466332 Ga\n0.953986 0.131173 0.783668 Ga\n0.307302 0.015127 0.662444 Ga\n0.234873 0.234873 0.942698 Ga\n0.015127 0.307302 0.015127 Ga\n",
"nsites": 116,
"nelements": 3,
"elements": [
"Na",
"In",
"Ga"
],
"chemical_system": "Ga-In-Na",
"density": 4.717202707520245,
"density_atomic": 0.043466476528230165,
"volume": 2668.7233303730404,
"volume_molar": 13.854678918105545,
"formula_full": "Na34 In24 Ga58",
"formula_reduced": "Na17In12Ga29",
"formula_anonymous": "A12B17C29",
"energy": -302.15327838,
"energy_per_atom": -2.6047696412068966,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.15327838,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5233692,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.563000Z",
"spacegroup": 227
},
{
"id": "mp-849476",
"created_at": "2022-09-04T14:44:08.958322Z",
"structure_string": "Li17 Ag12 F29\n1.0\n0.000000 7.710752 7.710752\n7.710752 0.000000 7.710752\n7.710752 7.710752 0.000000\nLi Ag F\n17 12 29\ndirect\n0.852820 0.441540 0.852820 Li\n0.671040 0.671040 0.671040 Li\n0.852820 0.852820 0.441540 Li\n0.441540 0.852820 0.852820 Li\n0.986880 0.671040 0.671040 Li\n0.671040 0.671040 0.986880 Li\n0.671040 0.986880 0.671040 Li\n0.852820 0.852820 0.852820 Li\n0.364007 0.364007 0.364007 Li\n0.364007 0.364007 0.907980 Li\n0.907980 0.364007 0.364007 Li\n0.500000 0.500000 0.500000 Li\n0.364007 0.907980 0.364007 Li\n0.147459 0.147459 0.147459 Li\n0.557624 0.147459 0.147459 Li\n0.147459 0.147459 0.557624 Li\n0.147459 0.557624 0.147459 Li\n0.298090 0.298090 0.701910 Ag\n0.701910 0.298090 0.298090 Ag\n0.298090 0.701910 0.298090 Ag\n0.701910 0.298090 0.701910 Ag\n0.298090 0.701910 0.701910 Ag\n0.701910 0.701910 0.298090 Ag\n0.005324 0.005324 0.494676 Ag\n0.494676 0.005324 0.005324 Ag\n0.494676 0.005324 0.494676 Ag\n0.005324 0.494676 0.005324 Ag\n0.005324 0.494676 0.494676 Ag\n0.494676 0.494676 0.005324 Ag\n0.750000 0.750000 0.750000 F\n0.249272 0.249272 0.531734 F\n0.531734 0.249272 0.249272 F\n0.465166 0.033692 0.750571 F\n0.750571 0.033692 0.465166 F\n0.249272 0.531734 0.249272 F\n0.750571 0.033692 0.750571 F\n0.033692 0.465166 0.750571 F\n0.750571 0.465166 0.033692 F\n0.249272 0.249272 0.969721 F\n0.969721 0.249272 0.249272 F\n0.431510 0.431510 0.431510 F\n0.033692 0.750571 0.465166 F\n0.465166 0.750571 0.033692 F\n0.431510 0.431510 0.705470 F\n0.705470 0.431510 0.431510 F\n0.531734 0.249272 0.969721 F\n0.969721 0.249272 0.531734 F\n0.431510 0.705470 0.431510 F\n0.249272 0.531734 0.969721 F\n0.969721 0.531734 0.249272 F\n0.750571 0.750571 0.033692 F\n0.033692 0.750571 0.750571 F\n0.750571 0.465166 0.750571 F\n0.249272 0.969721 0.249272 F\n0.750571 0.750571 0.465166 F\n0.465166 0.750571 0.750571 F\n0.249272 0.969721 0.531734 F\n0.531734 0.969721 0.249272 F\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Li",
"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 3.555746951091065,
"density_atomic": 0.06325688361274219,
"volume": 916.8962599402657,
"volume_molar": 9.52013506841005,
"formula_full": "Li17 Ag12 F29",
"formula_reduced": "Li17Ag12F29",
"formula_anonymous": "A12B17C29",
"energy": -253.97687316,
"energy_per_atom": -4.378911606206897,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.57887316,
"band_gap": 1.4135,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.739000Z",
"spacegroup": 216
},
{
"id": "mp-27407",
"created_at": "2022-09-04T14:47:45.642994Z",
"structure_string": "Ca12 Be17 O29\n1.0\n0.000000 7.043787 7.043787\n7.043787 0.000000 7.043787\n7.043787 7.043787 0.000000\nCa Be O\n12 17 29\ndirect\n0.293366 0.706634 0.293366 Ca\n0.706634 0.293366 0.706634 Ca\n0.706634 0.706634 0.293366 Ca\n0.293366 0.706634 0.706634 Ca\n0.706634 0.293366 0.293366 Ca\n0.293366 0.293366 0.706634 Ca\n0.495893 0.004107 0.495893 Ca\n0.004107 0.495893 0.004107 Ca\n0.004107 0.004107 0.495893 Ca\n0.495893 0.004107 0.004107 Ca\n0.004107 0.495893 0.495893 Ca\n0.495893 0.495893 0.004107 Ca\n0.842571 0.842571 0.472287 Be\n0.158741 0.158741 0.158741 Be\n0.523777 0.158741 0.158741 Be\n0.158741 0.158741 0.523777 Be\n0.158741 0.523777 0.158741 Be\n0.842571 0.842571 0.842571 Be\n0.472287 0.842571 0.842571 Be\n0.842571 0.472287 0.842571 Be\n0.674108 0.674108 0.674108 Be\n0.977675 0.674108 0.674108 Be\n0.674108 0.674108 0.977675 Be\n0.674108 0.977675 0.674108 Be\n0.500000 0.500000 0.500000 Be\n0.362196 0.913413 0.362196 Be\n0.362196 0.362196 0.913413 Be\n0.913413 0.362196 0.362196 Be\n0.362196 0.362196 0.362196 Be\n0.979509 0.249224 0.249224 O\n0.522043 0.249224 0.249224 O\n0.979509 0.522043 0.249224 O\n0.249224 0.522043 0.249224 O\n0.522043 0.249224 0.979509 O\n0.430887 0.430887 0.430887 O\n0.249224 0.249224 0.979509 O\n0.249224 0.979509 0.522043 O\n0.750000 0.750000 0.750000 O\n0.430887 0.707338 0.430887 O\n0.430887 0.430887 0.707338 O\n0.707338 0.430887 0.430887 O\n0.750782 0.476376 0.022059 O\n0.750782 0.750782 0.476376 O\n0.476376 0.022059 0.750782 O\n0.750782 0.022059 0.750782 O\n0.022059 0.750782 0.476376 O\n0.022059 0.750782 0.750782 O\n0.476376 0.750782 0.750782 O\n0.022059 0.476376 0.750782 O\n0.750782 0.476376 0.750782 O\n0.476376 0.750782 0.022059 O\n0.750782 0.750782 0.022059 O\n0.750782 0.022059 0.476376 O\n0.249224 0.522043 0.979509 O\n0.249224 0.249224 0.522043 O\n0.522043 0.979509 0.249224 O\n0.249224 0.979509 0.249224 O\n0.979509 0.249224 0.522043 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Ca",
"Be",
"O"
],
"chemical_system": "Be-Ca-O",
"density": 2.608870434415032,
"density_atomic": 0.08298113177493732,
"volume": 698.9540725632481,
"volume_molar": 7.2572410512950585,
"formula_full": "Ca12 Be17 O29",
"formula_reduced": "Ca12Be17O29",
"formula_anonymous": "A12B17C29",
"energy": -415.61001814,
"energy_per_atom": -7.165689967931035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.68701814,
"band_gap": 3.6699,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001824,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.179000Z",
"spacegroup": 216
}
]
}