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{
"id": "mp-573855",
"created_at": "2022-09-04T14:39:06.557416Z",
"structure_string": "La14 Ni6\n1.0\n5.054702 -8.755001 0.000000\n5.054702 8.755001 0.000000\n0.000000 0.000000 6.468251\nLa Ni\n14 6\ndirect\n0.461800 0.538200 0.319996 La\n0.333333 0.666667 0.780585 La\n0.873504 0.126496 0.492119 La\n0.747008 0.873504 0.992119 La\n0.873504 0.747008 0.492119 La\n0.076399 0.538200 0.319996 La\n0.126496 0.873504 0.992119 La\n0.538200 0.076399 0.819996 La\n0.923601 0.461800 0.819996 La\n0.666667 0.333333 0.280585 La\n0.461800 0.923601 0.319996 La\n0.252992 0.126496 0.492119 La\n0.538200 0.461800 0.819996 La\n0.126496 0.252992 0.992119 La\n0.374430 0.187215 0.051357 Ni\n0.187215 0.812785 0.551357 Ni\n0.812785 0.625570 0.051357 Ni\n0.187215 0.374430 0.551357 Ni\n0.812785 0.187215 0.051357 Ni\n0.625570 0.812785 0.551357 Ni\n",
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{
"id": "mp-1225940",
"created_at": "2022-09-04T14:39:07.083417Z",
"structure_string": "K60 Ga18 As38\n1.0\n0.000712 0.000314 15.835991\n-8.480010 14.686088 -5.278755\n-8.479207 -14.685834 -5.279346\nK Ga As\n60 18 38\ndirect\n0.586319 0.116887 0.393131 K\n0.253391 0.116589 0.393493 K\n0.920596 0.116916 0.393122 K\n0.803727 0.276261 0.883157 K\n0.469419 0.276278 0.883152 K\n0.136829 0.276986 0.883481 K\n0.859941 0.606487 0.723080 K\n0.527635 0.606903 0.723825 K\n0.193267 0.606886 0.723794 K\n0.080350 0.883112 0.606870 K\n0.746066 0.883086 0.606880 K\n0.413275 0.883412 0.606505 K\n0.862942 0.723744 0.116849 K\n0.529835 0.723012 0.116521 K\n0.197253 0.723726 0.116852 K\n0.806724 0.393512 0.276922 K\n0.473404 0.393118 0.276209 K\n0.139033 0.393096 0.276178 K\n0.749885 0.333093 0.666624 K\n0.416721 0.333360 0.666856 K\n0.083296 0.333348 0.666573 K\n0.916780 0.666905 0.333373 K\n0.583370 0.666649 0.333424 K\n0.249950 0.666643 0.333149 K\n0.698356 0.008466 0.818650 K\n0.353194 0.008521 0.818716 K\n0.023974 0.009336 0.813142 K\n0.014722 0.803754 0.990645 K\n0.689805 0.810133 0.991493 K\n0.344655 0.810196 0.991456 K\n0.534458 0.181296 0.189836 K\n0.210997 0.186813 0.196182 K\n0.879664 0.181381 0.189897 K\n0.968306 0.991532 0.181344 K\n0.642698 0.990669 0.186871 K\n0.313475 0.991483 0.181289 K\n0.651940 0.196239 0.009344 K\n0.322009 0.189807 0.008541 K\n0.976864 0.189870 0.008510 K\n0.132212 0.818703 0.810165 K\n0.787003 0.818623 0.810102 K\n0.455661 0.813176 0.803806 K\n0.975104 0.064557 0.610900 K\n0.308659 0.064460 0.611861 K\n0.642196 0.064388 0.611796 K\n0.244223 0.547408 0.935555 K\n0.577845 0.547382 0.935614 K\n0.910578 0.546249 0.935463 K\n0.030370 0.388103 0.452497 K\n0.364166 0.389002 0.453568 K\n0.696712 0.388019 0.452478 K\n0.358011 0.935541 0.388138 K\n0.691569 0.935447 0.389101 K\n0.024464 0.935610 0.388203 K\n0.088820 0.452619 0.064387 K\n0.422444 0.452589 0.064443 K\n0.756092 0.453749 0.064538 K\n0.302498 0.610994 0.546435 K\n0.636293 0.611896 0.547499 K\n0.969960 0.611981 0.547523 K\n0.767609 0.775176 0.280442 Ga\n0.435893 0.774781 0.280244 Ga\n0.101622 0.775397 0.279309 Ga\n0.661126 0.505561 0.225253 Ga\n0.326211 0.503989 0.224646 Ga\n0.992444 0.505292 0.224819 Ga\n0.822249 0.720661 0.496022 Ga\n0.487175 0.719530 0.494715 Ga\n0.155606 0.719722 0.494474 Ga\n0.899056 0.224823 0.719556 Ga\n0.565046 0.224604 0.720693 Ga\n0.230774 0.225219 0.719756 Ga\n0.005540 0.494439 0.774747 Ga\n0.674222 0.494708 0.775179 Ga\n0.340456 0.496011 0.775354 Ga\n0.844418 0.279340 0.503980 Ga\n0.511063 0.280279 0.505527 Ga\n0.179492 0.280470 0.505285 Ga\n0.785477 0.882716 0.228047 As\n0.454846 0.882450 0.227944 As\n0.120029 0.883437 0.226635 As\n0.572321 0.345595 0.117584 As\n0.236522 0.343278 0.116663 As\n0.902744 0.345325 0.117323 As\n0.893357 0.773334 0.656757 As\n0.557451 0.771921 0.654679 As\n0.226830 0.772044 0.654469 As\n0.881189 0.117286 0.771954 As\n0.546639 0.116566 0.773366 As\n0.211820 0.117547 0.772055 As\n0.094346 0.654402 0.882414 As\n0.763923 0.654676 0.882678 As\n0.430143 0.656723 0.883338 As\n0.773308 0.226666 0.343243 As\n0.439835 0.227957 0.345530 As\n0.109214 0.228078 0.345320 As\n0.844087 0.835072 0.446671 As\n0.510099 0.834606 0.446227 As\n0.177001 0.835097 0.445742 As\n0.675493 0.611629 0.165310 As\n0.341949 0.610680 0.164887 As\n0.009049 0.611625 0.164923 As\n0.731157 0.554254 0.389344 As\n0.397327 0.553333 0.388394 As\n0.063787 0.553765 0.388395 As\n0.822580 0.164927 0.553330 As\n0.489666 0.164903 0.554257 As\n0.156568 0.165394 0.553772 As\n0.991174 0.388369 0.834688 As\n0.657618 0.388376 0.835077 As\n0.324717 0.389320 0.835113 As\n0.935509 0.445746 0.610658 As\n0.602878 0.446234 0.611602 As\n0.269338 0.446666 0.611605 As\n0.833334 0.000005 -0.000000 As\n0.333331 0.000002 -0.000001 As\n",
"nsites": 116,
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"elements": [
"K",
"Ga",
"As"
],
"chemical_system": "As-Ga-K",
"density": 2.7147406310125035,
"density_atomic": 0.029411470055174808,
"volume": 3944.039511877114,
"volume_molar": 20.475483709935926,
"formula_full": "K60 Ga18 As38",
"formula_reduced": "K30Ga9As19",
"formula_anonymous": "A9B19C30",
"energy": -353.81773106,
"energy_per_atom": -3.0501528539655176,
"energy_above_hull": null,
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"band_gap": 0.1837999999999999,
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"total_magnetization": 3.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.431000Z",
"spacegroup": 148
},
{
"id": "mp-1014231",
"created_at": "2022-09-04T14:39:07.701891Z",
"structure_string": "Hf2 Zn1\n1.0\n-1.627430 1.627430 5.631676\n1.627430 -1.627430 5.631676\n1.627430 1.627430 -5.631676\nHf Zn\n2 1\ndirect\n0.659030 0.659030 0.000000 Hf\n0.340970 0.340970 0.000000 Hf\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 3,
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"elements": [
"Hf",
"Zn"
],
"chemical_system": "Hf-Zn",
"density": 11.755995457951897,
"density_atomic": 0.05028274371219847,
"volume": 59.66261541277445,
"volume_molar": 11.97655560418244,
"formula_full": "Hf2 Zn1",
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"updated_at": "2021-11-28T01:34:23.363000Z",
"spacegroup": 139
},
{
"id": "mp-1227318",
"created_at": "2022-09-04T14:39:07.006707Z",
"structure_string": "Be4 In1 Cu1\n1.0\n0.000000 3.192040 3.192040\n3.192040 0.000000 3.192040\n3.192040 3.192040 0.000000\nBe In Cu\n4 1 1\ndirect\n0.623699 0.623699 0.128904 Be\n0.623699 0.128904 0.623699 Be\n0.128904 0.623699 0.623699 Be\n0.623699 0.623699 0.623699 Be\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 6,
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"elements": [
"Be",
"In",
"Cu"
],
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"density": 5.473494543139652,
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"formula_full": "Be4 In1 Cu1",
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"updated_at": "2021-11-28T01:34:30.461000Z",
"spacegroup": 216
},
{
"id": "mp-1041318",
"created_at": "2022-09-04T14:39:06.953510Z",
"structure_string": "Be12 Si12 Sn8 O48\n1.0\n8.091554 0.000000 0.000000\n0.000000 8.295279 0.000000\n0.000000 8.069347 14.166554\nBe Si Sn O\n12 12 8 48\ndirect\n0.849800 0.813619 0.759702 Be\n0.659840 0.163895 0.406604 Be\n0.159840 0.836105 0.093396 Be\n0.340160 0.836105 0.593396 Be\n0.840160 0.163895 0.906604 Be\n0.154505 0.471692 0.409807 Be\n0.654505 0.528308 0.090193 Be\n0.845495 0.528308 0.590193 Be\n0.345495 0.471692 0.909807 Be\n0.650200 0.813619 0.259702 Be\n0.150200 0.186381 0.240298 Be\n0.349800 0.186381 0.740298 Be\n0.227998 0.810672 0.759257 Si\n0.727998 0.189328 0.740743 Si\n0.772002 0.189328 0.240743 Si\n0.272002 0.810672 0.259257 Si\n0.737585 0.476825 0.919949 Si\n0.237585 0.523175 0.580051 Si\n0.262415 0.523175 0.080051 Si\n0.762415 0.476825 0.419949 Si\n0.206398 0.170954 0.897309 Si\n0.706398 0.829046 0.602691 Si\n0.793602 0.829046 0.102691 Si\n0.293602 0.170954 0.397309 Si\n0.492266 0.162136 0.094171 Sn\n0.007734 0.162136 0.594171 Sn\n0.507734 0.837864 0.905829 Sn\n0.992266 0.837864 0.405829 Sn\n0.553697 0.826337 0.421530 Sn\n0.053697 0.173663 0.078470 Sn\n0.446303 0.173663 0.578470 Sn\n0.946303 0.826337 0.921530 Sn\n0.138292 0.717526 0.032787 O\n0.043158 0.796240 0.809529 O\n0.543158 0.203760 0.690471 O\n0.956842 0.203760 0.190471 O\n0.456842 0.796240 0.309529 O\n0.544456 0.400724 0.947904 O\n0.044456 0.599276 0.552096 O\n0.455544 0.599276 0.052096 O\n0.955544 0.400724 0.447904 O\n0.022197 0.105666 0.877543 O\n0.522197 0.894334 0.622457 O\n0.977803 0.894334 0.122457 O\n0.161577 0.083054 0.354080 O\n0.661577 0.916946 0.145920 O\n0.838423 0.916946 0.645920 O\n0.338423 0.083054 0.854080 O\n0.638292 0.282474 0.467213 O\n0.477803 0.105666 0.377543 O\n0.361708 0.717526 0.532787 O\n0.861708 0.282474 0.967213 O\n0.713110 0.942111 0.483429 O\n0.652296 0.306003 0.147896 O\n0.847704 0.306003 0.647896 O\n0.347704 0.693997 0.852104 O\n0.720561 0.246029 0.820965 O\n0.220561 0.753971 0.679035 O\n0.279439 0.753971 0.179035 O\n0.779439 0.246029 0.320965 O\n0.760645 0.624828 0.811832 O\n0.260645 0.375172 0.688168 O\n0.239355 0.375172 0.188168 O\n0.739355 0.624828 0.311832 O\n0.234142 0.381455 0.867563 O\n0.734142 0.618545 0.632437 O\n0.765858 0.618545 0.132437 O\n0.265858 0.381455 0.367563 O\n0.790347 0.966082 0.794126 O\n0.290347 0.033918 0.705874 O\n0.209653 0.033918 0.205874 O\n0.709653 0.966082 0.294126 O\n0.788207 0.588561 0.980530 O\n0.288207 0.411439 0.519470 O\n0.211793 0.411439 0.019470 O\n0.711793 0.588561 0.480530 O\n0.786890 0.942111 0.983429 O\n0.286890 0.057889 0.516571 O\n0.213110 0.057889 0.016571 O\n0.152296 0.693997 0.352104 O\n",
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"elements": [
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"Sn",
"O"
],
"chemical_system": "Be-O-Si-Sn",
"density": 3.776965329146213,
"density_atomic": 0.08413231347093131,
"volume": 950.8831589142135,
"volume_molar": 7.157940286618554,
"formula_full": "Be12 Si12 Sn8 O48",
"formula_reduced": "Be3Si3(SnO6)2",
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"energy": -597.2110136,
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"spacegroup": 14
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{
"id": "mp-541285",
"created_at": "2022-09-04T14:39:06.963241Z",
"structure_string": "Th4 Te8 O24\n1.0\n11.429850 0.000000 0.000000\n0.000000 7.272453 0.000000\n0.000000 4.981206 7.303176\nTh Te O\n4 8 24\ndirect\n0.091397 0.253505 0.003649 Th\n0.591397 0.746495 0.496351 Th\n0.908603 0.746495 0.996351 Th\n0.408603 0.253505 0.503649 Th\n0.278593 0.808970 0.424810 Te\n0.778593 0.191030 0.075190 Te\n0.721407 0.191030 0.575190 Te\n0.221407 0.808970 0.924810 Te\n0.921569 0.725668 0.549372 Te\n0.421569 0.274332 0.950628 Te\n0.078431 0.274332 0.450628 Te\n0.578431 0.725668 0.049372 Te\n0.249772 0.965510 0.170358 O\n0.749772 0.034490 0.329642 O\n0.750228 0.034490 0.829642 O\n0.250228 0.965510 0.670358 O\n0.402477 0.998530 0.408797 O\n0.902477 0.001470 0.091203 O\n0.597523 0.001470 0.591203 O\n0.097523 0.998530 0.908797 O\n0.402179 0.613448 0.453404 O\n0.902179 0.386552 0.046596 O\n0.597821 0.386552 0.546596 O\n0.097821 0.613448 0.953404 O\n0.016730 0.472132 0.709722 O\n0.516730 0.527868 0.790278 O\n0.983270 0.527868 0.290278 O\n0.483270 0.472132 0.209722 O\n0.901754 0.853709 0.687198 O\n0.401754 0.146291 0.812802 O\n0.098246 0.146291 0.312802 O\n0.598246 0.853709 0.187198 O\n0.776194 0.573651 0.613784 O\n0.276194 0.426349 0.886216 O\n0.223806 0.426349 0.386216 O\n0.723806 0.573651 0.113784 O\n",
"nsites": 36,
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"elements": [
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"volume": 607.0622413279893,
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"formula_full": "Th4 Te8 O24",
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{
"id": "mp-1112353",
"created_at": "2022-09-04T14:39:06.974235Z",
"structure_string": "Cs3 Sb1 Cl6\n1.0\n0.000000 5.938787 5.938787\n5.938787 0.000000 5.938787\n5.938787 5.938787 0.000000\nCs Sb Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Sb\n0.775409 0.224591 0.224591 Cl\n0.224591 0.224591 0.775409 Cl\n0.224591 0.775409 0.775409 Cl\n0.224591 0.775409 0.224591 Cl\n0.775409 0.224591 0.775409 Cl\n0.775409 0.775409 0.224591 Cl\n",
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"formula_full": "Cs3 Sb1 Cl6",
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{
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{
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"structure_string": "Ca4 Ti4 O12\n1.0\n5.407760 0.000000 0.000000\n0.000000 5.507429 0.000000\n0.000000 0.000000 7.694012\nCa Ti O\n4 4 12\ndirect\n0.509094 0.542875 0.750000 Ca\n0.490906 0.457125 0.250000 Ca\n0.990906 0.042875 0.750000 Ca\n0.009094 0.957125 0.250000 Ca\n0.000000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.078086 0.480194 0.750000 O\n0.921914 0.519806 0.250000 O\n0.421914 0.980194 0.750000 O\n0.578086 0.019806 0.250000 O\n0.790623 0.790038 0.958971 O\n0.209377 0.209962 0.458971 O\n0.209377 0.209962 0.041029 O\n0.790623 0.790038 0.541029 O\n0.709377 0.290038 0.958971 O\n0.290623 0.709962 0.458971 O\n0.290623 0.709962 0.041029 O\n0.709377 0.290038 0.541029 O\n",
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