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{
"id": "mp-1224390",
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{
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"nsites": 64,
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"elements": [
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"chemical_system": "Au-Zn",
"density": 14.560069278413993,
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"volume": 1077.5750994661041,
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"formula_full": "Zn24 Au40",
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"spacegroup": 72
},
{
"id": "mp-1227691",
"created_at": "2022-09-04T14:40:58.716188Z",
"structure_string": "Be46 Os7\n1.0\n-2.095526 -3.629465 0.000020\n-2.095526 3.629465 -0.000020\n0.000000 0.000185 -32.845715\nBe Os\n46 7\ndirect\n0.999998 0.000002 0.123595 Be\n0.999998 0.000002 0.457950 Be\n0.000005 0.999995 0.792378 Be\n0.999995 0.000005 0.209956 Be\n0.999994 0.000006 0.540720 Be\n0.000001 0.999999 0.875174 Be\n0.666666 0.333334 0.114892 Be\n0.666665 0.333335 0.447805 Be\n0.666657 0.333343 0.781603 Be\n0.666674 0.333326 0.218757 Be\n0.666667 0.333333 0.551636 Be\n0.666662 0.333338 0.885373 Be\n0.833694 0.166306 0.061225 Be\n0.836880 0.163120 0.395857 Be\n0.838297 0.161703 0.730558 Be\n0.332601 0.166309 0.061226 Be\n0.326227 0.163118 0.395858 Be\n0.323390 0.161705 0.730558 Be\n0.833691 0.667399 0.061226 Be\n0.836882 0.673773 0.395858 Be\n0.838295 0.676610 0.730558 Be\n0.837222 0.162778 0.270925 Be\n0.838125 0.161875 0.602782 Be\n0.833526 0.166474 0.938624 Be\n0.325538 0.162786 0.270922 Be\n0.323733 0.161879 0.602780 Be\n0.332929 0.166484 0.938624 Be\n0.837214 0.674462 0.270922 Be\n0.838121 0.676267 0.602780 Be\n0.833516 0.667071 0.938624 Be\n0.333316 0.666684 0.032493 Be\n0.333325 0.666675 0.365214 Be\n0.333326 0.666674 0.697163 Be\n0.333327 0.666673 0.301161 Be\n0.333324 0.666676 0.635892 Be\n0.333315 0.666685 0.968095 Be\n0.495257 0.504743 0.167286 Be\n0.495554 0.504446 0.499472 Be\n0.495478 0.504522 0.833316 Be\n0.009502 0.504742 0.167285 Be\n0.008891 0.504447 0.499472 Be\n0.009049 0.504526 0.833317 Be\n0.495258 0.990498 0.167285 Be\n0.495553 0.991109 0.499472 Be\n0.495474 0.990951 0.833317 Be\n0.666710 0.333290 0.000102 Be\n0.333332 0.666668 0.103167 Os\n0.333331 0.666669 0.433877 Os\n0.333328 0.666672 0.768786 Os\n0.333331 0.666669 0.232418 Os\n0.333326 0.666674 0.563933 Os\n0.333329 0.666671 0.897951 Os\n0.999999 0.000001 0.666446 Os\n",
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"Os"
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"density": 5.803517926770718,
"density_atomic": 0.10607950569009812,
"volume": 499.6252542393514,
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"formula_full": "Be46 Os7",
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"updated_at": "2021-11-28T01:35:20.627000Z",
"spacegroup": 156
},
{
"id": "mp-1207504",
"created_at": "2022-09-04T14:40:52.978653Z",
"structure_string": "Zn22 Ni3\n1.0\n3.718796 6.682846 0.000000\n-3.718796 6.682846 0.000000\n0.000000 2.680727 7.167528\nZn Ni\n22 3\ndirect\n0.344354 0.739703 0.311063 Zn\n0.655646 0.260297 0.688937 Zn\n0.260297 0.655646 0.688937 Zn\n0.739703 0.344354 0.311063 Zn\n0.677561 0.322439 0.000000 Zn\n0.322439 0.677561 0.000000 Zn\n0.830566 0.830566 0.784274 Zn\n0.169434 0.169434 0.215726 Zn\n0.976236 0.976236 0.176278 Zn\n0.023764 0.023764 0.823722 Zn\n0.352268 0.352268 0.272565 Zn\n0.647732 0.647732 0.727435 Zn\n0.685980 0.685980 0.376453 Zn\n0.314020 0.314020 0.623547 Zn\n0.662254 0.023728 0.462208 Zn\n0.337746 0.976272 0.537792 Zn\n0.976272 0.337746 0.537792 Zn\n0.023728 0.662254 0.462208 Zn\n0.617988 0.998735 0.099866 Zn\n0.382012 0.001265 0.900134 Zn\n0.001265 0.382012 0.900134 Zn\n0.998735 0.617988 0.099866 Zn\n0.657757 0.657757 0.054152 Ni\n0.342243 0.342243 0.945848 Ni\n0.000000 0.000000 0.500000 Ni\n",
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"elements": [
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"spacegroup": 12
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{
"id": "mp-1079377",
"created_at": "2022-09-04T14:40:52.966389Z",
"structure_string": "Si4 W6\n1.0\n6.615847 0.000000 0.000000\n0.000000 6.615847 0.000000\n0.000000 0.000000 3.343505\nSi W\n4 6\ndirect\n0.133998 0.633998 0.000000 Si\n0.866002 0.366002 0.000000 Si\n0.633998 0.866002 0.000000 Si\n0.366002 0.133998 0.000000 Si\n0.500000 0.500000 0.000000 W\n0.000000 0.000000 0.000000 W\n0.659841 0.159841 0.500000 W\n0.340159 0.840159 0.500000 W\n0.159841 0.340159 0.500000 W\n0.840159 0.659841 0.500000 W\n",
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"formula_full": "Si4 W6",
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"spacegroup": 127
},
{
"id": "mp-1104669",
"created_at": "2022-09-04T14:40:54.351536Z",
"structure_string": "Ca10 Pd4\n1.0\n3.330912 8.333389 0.000000\n-3.330912 8.333389 0.000000\n0.000000 0.988442 7.616598\nCa Pd\n10 4\ndirect\n0.019029 0.798553 0.918834 Ca\n0.201447 0.980971 0.581166 Ca\n0.980971 0.201447 0.081166 Ca\n0.798553 0.019029 0.418834 Ca\n0.363143 0.202417 0.819673 Ca\n0.797583 0.636857 0.680327 Ca\n0.636857 0.797583 0.180327 Ca\n0.202417 0.363143 0.319673 Ca\n0.578711 0.421289 0.750000 Ca\n0.421289 0.578711 0.250000 Ca\n0.183599 0.595675 0.581049 Pd\n0.404325 0.816401 0.918951 Pd\n0.816401 0.404325 0.418951 Pd\n0.595675 0.183599 0.081049 Pd\n",
"nsites": 14,
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{
"id": "mp-11883",
"created_at": "2022-09-04T14:40:54.366156Z",
"structure_string": "Mg4 Ir8\n1.0\n2.606239 -4.514138 0.000000\n2.606239 4.514138 0.000000\n0.000000 0.000000 8.453040\nMg Ir\n4 8\ndirect\n0.333333 0.666667 0.069374 Mg\n0.666667 0.333333 0.569374 Mg\n0.666667 0.333333 0.930626 Mg\n0.333333 0.666667 0.430626 Mg\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.828138 0.656276 0.250000 Ir\n0.171862 0.828138 0.750000 Ir\n0.656276 0.828138 0.750000 Ir\n0.343724 0.171862 0.250000 Ir\n0.828138 0.171862 0.250000 Ir\n0.171862 0.343724 0.750000 Ir\n",
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"density": 13.649702196175793,
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"volume": 198.89872109683824,
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"formula_full": "Mg4 Ir8",
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{
"id": "mp-1245217",
"created_at": "2022-09-04T14:40:54.288646Z",
"structure_string": "Ga50 Sb50\n1.0\n13.509532 0.389921 0.301630\n0.420613 15.049947 -0.186555\n0.305454 -0.152022 13.462306\nGa Sb\n50 50\ndirect\n0.767602 0.061214 0.470531 Ga\n0.622737 0.327541 0.098552 Ga\n0.248300 0.021820 0.874657 Ga\n0.421286 0.785117 0.026590 Ga\n0.573981 0.832161 0.404117 Ga\n0.189064 0.849672 0.660456 Ga\n0.785661 0.624608 0.390436 Ga\n0.049189 0.834752 0.810184 Ga\n0.718904 0.488951 0.002832 Ga\n0.147969 0.168391 0.931987 Ga\n0.411431 0.373755 0.887886 Ga\n0.964063 0.118234 0.956906 Ga\n0.677204 0.584566 0.754684 Ga\n0.954093 0.708645 0.706943 Ga\n0.637971 0.680637 0.543182 Ga\n0.287302 0.536860 0.515724 Ga\n0.744463 0.360521 0.665673 Ga\n0.396475 0.083500 0.658586 Ga\n0.418893 0.836209 0.232084 Ga\n0.048159 0.348984 0.780581 Ga\n0.321934 0.672536 0.629739 Ga\n0.747905 0.826089 0.499225 Ga\n0.173392 0.229924 0.672705 Ga\n0.342340 0.007289 0.062090 Ga\n0.562852 0.457737 0.818560 Ga\n0.893198 0.270259 0.858573 Ga\n0.527380 0.926056 0.073583 Ga\n0.393566 0.489012 0.184872 Ga\n0.756810 0.203063 0.999369 Ga\n0.868339 0.671023 0.889920 Ga\n0.970983 0.456315 0.070193 Ga\n0.298289 0.427772 0.037308 Ga\n0.200079 0.405456 0.415779 Ga\n0.544352 0.224657 0.893819 Ga\n0.824902 0.471072 0.815292 Ga\n0.879172 0.098412 0.785813 Ga\n0.067413 0.701226 0.199256 Ga\n0.683300 0.040392 0.099108 Ga\n0.130648 0.506495 0.633523 Ga\n0.626677 0.445561 0.349337 Ga\n0.694052 0.832823 0.056971 Ga\n0.516861 0.237802 0.502276 Ga\n0.131913 0.251461 0.340136 Ga\n0.470413 0.558762 0.401478 Ga\n0.171098 0.341274 0.931538 Ga\n0.409763 0.727334 0.394687 Ga\n0.701676 0.338276 0.878420 Ga\n0.929424 0.325451 0.635353 Ga\n0.857139 0.104621 0.125372 Ga\n0.735560 0.083132 0.665134 Ga\n0.113217 0.125480 0.140605 Sb\n0.659736 0.062581 0.900720 Sb\n0.547089 0.041968 0.516324 Sb\n0.644426 0.734196 0.220959 Sb\n0.605768 0.261531 0.315414 Sb\n0.980436 0.283201 0.193885 Sb\n0.297076 0.583930 0.922367 Sb\n0.454162 0.957863 0.845428 Sb\n0.017466 0.194800 0.515563 Sb\n0.953634 0.050209 0.285369 Sb\n0.853591 0.210539 0.381606 Sb\n0.846568 0.921641 0.842676 Sb\n0.948393 0.869699 0.461162 Sb\n0.281116 0.389815 0.726150 Sb\n0.212095 0.776651 0.467661 Sb\n0.995773 0.451454 0.503960 Sb\n0.975483 0.559615 0.278215 Sb\n0.261687 0.682599 0.112668 Sb\n0.515991 0.628559 0.937262 Sb\n0.780302 0.435231 0.202009 Sb\n0.840989 0.584403 0.606706 Sb\n0.639736 0.485736 0.553950 Sb\n0.014055 0.516305 0.876770 Sb\n0.501503 0.698735 0.708302 Sb\n0.384049 0.941139 0.426096 Sb\n0.009432 0.757639 0.008482 Sb\n0.107835 0.858682 0.296470 Sb\n0.311002 0.238221 0.158107 Sb\n0.157704 0.650750 0.766047 Sb\n0.312606 0.217782 0.491045 Sb\n0.985185 0.026303 0.610509 Sb\n0.195949 0.034382 0.673632 Sb\n0.437506 0.415002 0.561362 Sb\n0.644130 0.921455 0.657203 Sb\n0.406473 0.345277 0.311299 Sb\n0.566269 0.569661 0.138984 Sb\n0.343393 0.205151 0.812596 Sb\n0.551012 0.022483 0.259954 Sb\n0.287840 0.829681 0.870131 Sb\n0.406673 0.865899 0.643136 Sb\n0.145911 0.414934 0.186997 Sb\n0.608735 0.232422 0.683214 Sb\n0.276927 0.103303 0.310869 Sb\n0.745363 0.935993 0.317667 Sb\n0.019893 0.687607 0.505159 Sb\n0.193236 0.871758 0.073779 Sb\n0.873493 0.914236 0.055068 Sb\n0.830611 0.612264 0.120709 Sb\n0.264667 0.584026 0.317248 Sb\n0.685356 0.762162 0.869292 Sb\n",
"nsites": 100,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ga-Sb",
"density": 5.8169157272404375,
"density_atomic": 0.03658840242800186,
"volume": 2733.106486318406,
"volume_molar": 16.459151972678452,
"formula_full": "Ga50 Sb50",
"formula_reduced": "GaSb",
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"energy_above_hull": null,
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"energy_uncorrected": -342.20472447,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:24.863000Z",
"spacegroup": 1
},
{
"id": "mp-983388",
"created_at": "2022-09-04T14:40:54.270910Z",
"structure_string": "K3 Hg1\n1.0\n0.000000 4.673705 4.673705\n4.673705 0.000000 4.673705\n4.673705 4.673705 0.000000\nK Hg\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Hg\n",
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"elements": [
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],
"chemical_system": "Hg-K",
"density": 2.585265261913387,
"density_atomic": 0.0195905264006701,
"volume": 204.18032257995776,
"volume_molar": 30.7400660749678,
"formula_full": "K3 Hg1",
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"updated_at": "2021-11-28T01:35:23.864000Z",
"spacegroup": 225
},
{
"id": "mp-1186214",
"created_at": "2022-09-04T14:40:58.745915Z",
"structure_string": "Nb3 Cu1\n1.0\n0.000000 3.238506 3.238506\n3.238506 0.000000 3.238506\n3.238506 3.238506 0.000000\nNb Cu\n3 1\ndirect\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Cu\n",
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],
"chemical_system": "Cu-Nb",
"density": 8.366573908887565,
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"volume": 67.93039089771052,
"volume_molar": 10.227159396695887,
"formula_full": "Nb3 Cu1",
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},
{
"id": "mp-1009748",
"created_at": "2022-09-04T14:40:52.996081Z",
"structure_string": "Sc1 C1\n1.0\n2.879077 0.000000 0.000000\n0.000000 2.879077 0.000000\n0.000000 0.000000 2.879077\nSc C\n1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 C\n",
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},
{
"id": "mp-1014910",
"created_at": "2022-09-04T14:40:58.757028Z",
"structure_string": "Cr4 N8\n1.0\n-2.195123 2.378415 8.333957\n2.195123 -2.378415 8.333957\n2.195123 2.378415 -8.333957\nCr N\n4 8\ndirect\n0.939286 0.689286 0.250000 Cr\n0.560714 0.810714 0.750000 Cr\n0.688667 0.438667 0.250000 Cr\n0.811333 0.061333 0.750000 Cr\n0.798660 0.127846 0.178053 N\n0.449793 0.620607 0.321947 N\n0.050207 0.372154 0.170814 N\n0.701340 0.879393 0.329186 N\n0.250000 0.922589 0.672589 N\n0.750000 0.577411 0.827411 N\n0.942576 0.750000 0.692576 N\n0.557424 0.250000 0.807424 N\n",
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],
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}
]
}