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{
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"results": [
{
"id": "mp-722050",
"created_at": "2022-09-04T14:41:10.472106Z",
"structure_string": "C4 Br2 N2 O2\n1.0\n4.517089 0.000000 0.000000\n-0.938040 6.235416 0.000000\n-1.203883 -3.291027 7.855237\nC Br N O\n4 2 2 2\ndirect\n0.827053 0.987804 0.689717 C\n0.172947 0.012196 0.310283 C\n0.646341 0.702019 0.773883 C\n0.353659 0.297981 0.226117 C\n0.773148 0.182409 0.749553 Br\n0.226852 0.817591 0.250447 Br\n0.501068 0.472577 0.841714 N\n0.498932 0.527423 0.158286 N\n0.988457 0.086882 0.596130 O\n0.011543 0.913118 0.403870 O\n",
"nsites": 10,
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},
{
"id": "mp-1206807",
"created_at": "2022-09-04T14:45:08.342422Z",
"structure_string": "Yb2 Cu1 Sb3\n1.0\n10.397271 0.000000 0.000000\n0.000000 10.397271 0.000000\n0.000000 0.000000 42.075148\nYb Cu Sb\n2 1 3\ndirect\n0.500000 0.500000 0.242511 Yb\n0.500000 0.500000 0.757489 Yb\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.690612 Sb\n0.500000 0.500000 0.309388 Sb\n0.500000 0.500000 0.000000 Sb\n",
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"formula_full": "Yb2 Cu1 Sb3",
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"formula_anonymous": "AB2C3",
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{
"id": "mp-1103999",
"created_at": "2022-09-04T14:41:31.821141Z",
"structure_string": "Ba3 In1 Hg10\n1.0\n-2.681894 5.070012 7.778848\n2.681894 -5.070012 7.778848\n2.681894 5.070012 -7.778848\nBa In Hg\n3 1 10\ndirect\n0.000000 0.000000 0.000000 Ba\n0.701097 0.701097 0.000000 Ba\n0.298903 0.298903 0.000000 Ba\n0.500000 0.000000 0.500000 In\n0.142893 0.858706 0.284187 Hg\n0.857107 0.141294 0.715813 Hg\n0.425481 0.141294 0.284187 Hg\n0.574519 0.858706 0.715813 Hg\n0.017621 0.662210 0.355410 Hg\n0.982379 0.337790 0.644590 Hg\n0.693200 0.337790 0.355410 Hg\n0.306800 0.662210 0.644590 Hg\n0.678831 0.500000 0.178831 Hg\n0.321169 0.500000 0.821169 Hg\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ba-Hg-In",
"density": 9.940467362446002,
"density_atomic": 0.03309041112920736,
"volume": 423.0832897583087,
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"formula_full": "Ba3 In1 Hg10",
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"energy": -16.8281161,
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"spacegroup": 71
},
{
"id": "mp-1244987",
"created_at": "2022-09-04T14:47:27.348553Z",
"structure_string": "Zn100\n1.0\n11.706464 0.331444 -0.299754\n0.351417 11.811438 -0.491175\n-0.315011 -0.493333 11.703576\nZn\n100\ndirect\n0.948285 0.646914 0.594303 Zn\n0.291274 0.108757 0.100264 Zn\n0.964411 0.217735 0.407935 Zn\n0.269466 0.625166 0.240734 Zn\n0.225154 0.129736 0.453224 Zn\n0.433616 0.878988 0.645804 Zn\n0.624232 0.901217 0.137379 Zn\n0.171050 0.190993 0.812744 Zn\n0.270937 0.305378 0.998508 Zn\n0.541205 0.755882 0.466929 Zn\n0.672320 0.321084 0.521191 Zn\n0.532903 0.304867 0.201498 Zn\n0.212982 0.730141 0.930812 Zn\n0.105386 0.100778 0.236309 Zn\n0.629987 0.222644 0.867043 Zn\n0.745520 0.729052 0.555014 Zn\n0.046737 0.346787 0.920265 Zn\n0.441738 0.953009 0.007915 Zn\n0.299161 0.993844 0.285816 Zn\n0.688703 0.629864 0.329021 Zn\n0.877245 0.309494 0.608716 Zn\n0.563004 0.590595 0.942821 Zn\n0.327645 0.405733 0.217644 Zn\n0.048975 0.890931 0.966062 Zn\n0.080749 0.794999 0.522031 Zn\n0.918023 0.488491 0.765168 Zn\n0.906131 0.206894 0.184249 Zn\n0.522837 0.681755 0.709574 Zn\n0.080021 0.562025 0.900182 Zn\n0.142641 0.412151 0.730708 Zn\n0.597852 0.540733 0.546471 Zn\n0.701414 0.200549 0.082497 Zn\n0.936669 0.078216 0.820762 Zn\n0.191466 0.820283 0.727376 Zn\n0.895949 0.409804 0.298352 Zn\n0.075370 0.536630 0.288973 Zn\n0.744997 0.639252 0.769063 Zn\n0.482944 0.363497 0.987378 Zn\n0.691213 0.686121 0.112774 Zn\n0.727201 0.206465 0.323923 Zn\n0.890314 0.380860 0.068774 Zn\n0.309144 0.718323 0.489177 Zn\n0.514308 0.265806 0.658379 Zn\n0.868015 0.677952 0.972908 Zn\n0.150964 0.804236 0.309853 Zn\n0.868913 0.029580 0.048713 Zn\n0.890551 0.589253 0.164594 Zn\n0.153160 0.321506 0.359518 Zn\n0.428614 0.146693 0.919327 Zn\n0.245287 0.508901 0.431863 Zn\n0.167339 0.610376 0.635750 Zn\n0.992247 0.729707 0.800271 Zn\n0.393726 0.800997 0.844119 Zn\n0.459292 0.960095 0.434023 Zn\n0.671185 0.420333 0.331825 Zn\n0.463037 0.577592 0.343432 Zn\n0.363048 0.208145 0.309335 Zn\n0.233359 0.874779 0.108395 Zn\n0.080903 0.109903 0.000274 Zn\n0.942006 0.850069 0.165412 Zn\n0.930207 0.691010 0.372614 Zn\n0.834894 0.878675 0.883160 Zn\n0.295468 0.314479 0.560837 Zn\n0.086397 0.694439 0.105791 Zn\n0.383728 0.533563 0.599464 Zn\n0.458807 0.377283 0.433056 Zn\n0.408841 0.795963 0.275755 Zn\n0.517066 0.093048 0.177569 Zn\n0.866321 0.025869 0.286418 Zn\n0.760577 0.817856 0.286787 Zn\n0.633358 0.791105 0.928953 Zn\n0.715293 0.414482 0.729694 Zn\n0.544339 0.055086 0.735878 Zn\n0.356836 0.553076 0.035856 Zn\n0.089477 0.230159 0.603727 Zn\n0.662901 0.863149 0.733871 Zn\n0.253321 0.928930 0.518542 Zn\n0.696791 0.412878 0.970497 Zn\n0.812890 0.500414 0.493661 Zn\n0.338241 0.104170 0.662290 Zn\n0.509339 0.462074 0.770837 Zn\n0.055411 0.989602 0.411669 Zn\n0.034117 0.443929 0.519309 Zn\n0.254246 0.991185 0.872266 Zn\n0.865791 0.897187 0.464489 Zn\n0.847289 0.279643 0.853837 Zn\n0.729432 0.152539 0.676608 Zn\n0.347491 0.321658 0.791019 Zn\n0.576522 0.511396 0.149482 Zn\n0.903858 0.891344 0.679855 Zn\n0.538320 0.160799 0.459878 Zn\n0.448775 0.747834 0.065823 Zn\n0.660742 0.955969 0.548620 Zn\n0.913598 0.086603 0.578929 Zn\n0.656172 0.015915 0.943287 Zn\n0.652154 0.007986 0.339475 Zn\n0.307665 0.560570 0.811514 Zn\n0.101797 0.296390 0.143140 Zn\n0.112134 0.018598 0.676608 Zn\n0.156736 0.485994 0.082633 Zn\n",
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"elements": [
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],
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"density": 6.733494229205109,
"density_atomic": 0.061994603294552884,
"volume": 1613.0436309895128,
"volume_molar": 9.713975797840344,
"formula_full": "Zn100",
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"energy": -120.13688532,
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"spacegroup": 1
},
{
"id": "mp-631525",
"created_at": "2022-09-04T14:43:21.677977Z",
"structure_string": "K1 Hg2 B1\n1.0\n0.000000 3.647893 3.647893\n3.647893 0.000000 3.647893\n3.647893 3.647893 0.000000\nK Hg B\n1 2 1\ndirect\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Hg\n0.250000 0.250000 0.250000 Hg\n0.500000 0.500000 0.500000 B\n",
"nsites": 4,
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"elements": [
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"B"
],
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"density": 7.715345058044194,
"density_atomic": 0.041200617232613666,
"volume": 97.08592416022525,
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"formula_full": "K1 Hg2 B1",
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"formula_anonymous": "ABC2",
"energy": -4.80088571,
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"updated_at": "2021-11-28T01:36:16.049000Z",
"spacegroup": 216
},
{
"id": "mp-865742",
"created_at": "2022-09-04T14:48:15.057456Z",
"structure_string": "Yb1 Cd1 Hg2\n1.0\n0.000000 3.634548 3.634548\n3.634548 0.000000 3.634548\n3.634548 3.634548 0.000000\nYb Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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],
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"volume": 96.02431593948555,
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"spacegroup": 225
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{
"id": "mp-1093764",
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"structure_string": "Ba2 Zn1 Sn1\n1.0\n-6.725295 6.829242 9.634198\n6.725295 -6.829242 9.634198\n6.725295 6.829242 -9.634198\nBa Zn Sn\n2 1 1\ndirect\n0.000000 0.264156 0.264156 Ba\n0.000000 0.735844 0.735844 Ba\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Sn\n",
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{
"id": "mp-1094901",
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"structure_string": "Mg2 Cd4\n1.0\n1.595293 5.831798 0.000000\n-1.595293 5.831798 0.000000\n0.000000 2.028446 7.101148\nMg Cd\n2 4\ndirect\n0.526938 0.526938 0.196431 Mg\n0.473062 0.473062 0.803569 Mg\n0.808782 0.808782 0.137167 Cd\n0.136946 0.136946 0.471645 Cd\n0.863054 0.863054 0.528355 Cd\n0.191218 0.191218 0.862833 Cd\n",
"nsites": 6,
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{
"id": "mp-1095846",
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"volume": 2030.0656009590857,
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"formula_full": "Ba2 Na1 Pb1",
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"energy": -4.79450991,
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"updated_at": "2021-11-28T01:39:41.141000Z",
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{
"id": "mp-999501",
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"structure_string": "Na4\n1.0\n2.306607 -3.995160 0.000000\n2.306607 3.995160 0.000000\n0.000000 0.000000 8.660129\nNa\n4\ndirect\n0.333333 0.666667 0.250000 Na\n0.666667 0.333333 0.750000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n",
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"volume": 159.6107504012361,
"volume_molar": 24.029960143136755,
"formula_full": "Na4",
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"total_magnetization": 5.3e-05,
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"updated_at": "2021-11-28T01:35:48.965000Z",
"spacegroup": 194
},
{
"id": "mp-1096318",
"created_at": "2022-09-04T14:46:11.939259Z",
"structure_string": "Li1 Sc1 Zn2\n1.0\n-5.468998 5.654104 8.137668\n5.468998 -5.654104 8.137668\n5.468998 5.654104 -8.137668\nLi Sc Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Sc\n0.000000 0.242259 0.242259 Zn\n0.000000 0.757741 0.757741 Zn\n",
"nsites": 4,
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"volume": 1006.54110665112,
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"formula_full": "Li1 Sc1 Zn2",
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"updated_at": "2021-11-28T01:37:23.815000Z",
"spacegroup": 71
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{
"id": "mp-1039543",
"created_at": "2022-09-04T14:48:09.320628Z",
"structure_string": "Mg4 Cd8\n1.0\n4.882577 0.000000 0.000000\n0.000000 3.350925 0.000000\n0.000000 0.000000 16.486858\nMg Cd\n4 8\ndirect\n0.500000 0.500000 0.389427 Mg\n0.500000 -0.000000 0.219542 Mg\n0.500000 0.000000 0.889427 Mg\n0.500000 0.500000 0.719542 Mg\n-0.000000 0.000000 0.998917 Cd\n-0.000000 0.500000 0.169415 Cd\n-0.000000 0.000000 0.332681 Cd\n0.500000 0.500000 0.056686 Cd\n-0.000000 0.500000 0.498917 Cd\n-0.000000 0.000000 0.669415 Cd\n-0.000000 0.500000 0.832681 Cd\n0.500000 0.000000 0.556686 Cd\n",
"nsites": 12,
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"elements": [
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"Cd"
],
"chemical_system": "Cd-Mg",
"density": 6.134486019260834,
"density_atomic": 0.04448663329668092,
"volume": 269.74394578191874,
"volume_molar": 13.536966755471024,
"formula_full": "Mg4 Cd8",
"formula_reduced": "MgCd2",
"formula_anonymous": "AB2",
"energy": -14.37886998,
"energy_per_atom": -1.198239165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.37886998,
"band_gap": 0.0979999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.16e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.867000Z",
"spacegroup": 38
}
]
}