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{
"id": "mp-34139",
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"structure_string": "Mn4 Cr2 O8\n1.0\n-0.060445 5.991427 -0.010515\n-2.901984 -2.901133 4.495950\n5.991871 -0.060664 -0.010485\nMn Cr O\n4 2 8\ndirect\n0.375884 0.750798 0.124650 Mn\n0.755067 0.499858 0.245598 Mn\n0.874554 0.251077 0.625821 Mn\n0.995537 0.999776 0.004624 Mn\n0.374151 0.249782 0.625311 Cr\n0.375629 0.749956 0.624266 Cr\n0.594042 0.752450 0.370969 O\n0.627550 0.247457 0.407635 O\n0.157646 0.747626 0.877782 O\n0.120785 0.252362 0.844002 O\n0.169689 0.793843 0.388490 O\n0.138507 0.294056 0.419796 O\n0.580405 0.705405 0.860578 O\n0.610555 0.205551 0.830478 O\n",
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{
"id": "mp-1100149",
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"structure_string": "Cs1 Rb1 Mg6\n1.0\n3.185670 -8.361789 0.000000\n3.185670 8.361789 0.000000\n0.000000 0.000000 5.549269\nCs Rb Mg\n1 1 6\ndirect\n0.314564 0.685436 0.500000 Cs\n0.815688 0.184312 0.500000 Rb\n0.323397 0.174441 0.500000 Mg\n0.825559 0.676603 0.500000 Mg\n0.220592 0.272171 0.000000 Mg\n0.727829 0.779408 0.000000 Mg\n0.638466 0.361534 0.000000 Mg\n0.133908 0.866092 0.000000 Mg\n",
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"formula_full": "Cs1 Rb1 Mg6",
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},
{
"id": "mp-1183545",
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"structure_string": "Ca2 F2\n1.0\n1.976610 -3.423589 0.000000\n1.976610 3.423589 0.000000\n0.000000 0.000000 6.436368\nCa F\n2 2\ndirect\n0.666667 0.333333 0.499877 Ca\n0.333333 0.666667 0.999877 Ca\n0.666667 0.333333 0.875123 F\n0.333333 0.666667 0.375123 F\n",
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"formula_full": "Ca2 F2",
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"updated_at": "2021-11-28T01:34:27.695000Z",
"spacegroup": 186
},
{
"id": "mp-1219760",
"created_at": "2022-09-04T14:39:18.026652Z",
"structure_string": "Rb2 Cd3 Sn1 As4\n1.0\n2.259905 9.486512 0.000000\n-2.259905 9.486512 0.000000\n0.000000 3.233845 7.164003\nRb Cd Sn As\n2 3 1 4\ndirect\n0.494621 0.494621 0.507163 Rb\n0.996397 0.996397 0.001823 Rb\n0.197298 0.197298 0.481384 Cd\n0.319791 0.319791 0.028347 Cd\n0.815266 0.815266 0.504539 Cd\n0.690273 0.690273 0.965247 Sn\n0.362849 0.362849 0.307527 As\n0.845688 0.845688 0.817096 As\n0.637520 0.637520 0.695638 As\n0.141209 0.141209 0.191236 As\n",
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"formula_full": "Rb2 Cd3 Sn1 As4",
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"formula_anonymous": "AB2C3D4",
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"spacegroup": 8
},
{
"id": "mp-1098218",
"created_at": "2022-09-04T14:39:18.030600Z",
"structure_string": "Mg30 Cu1 Si1 O32\n1.0\n8.523964 0.000000 0.000000\n0.000000 8.523964 0.000000\n0.000000 0.000000 8.570066\nMg Cu Si O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.248966 0.245304 Mg\n0.000000 0.248966 0.754696 Mg\n0.000000 0.751034 0.245304 Mg\n0.000000 0.751034 0.754696 Mg\n0.500000 0.249829 0.248457 Mg\n0.500000 0.249829 0.751543 Mg\n0.500000 0.750171 0.248457 Mg\n0.500000 0.750171 0.751543 Mg\n0.248966 0.000000 0.245304 Mg\n0.248966 0.000000 0.754696 Mg\n0.249829 0.500000 0.248457 Mg\n0.249829 0.500000 0.751543 Mg\n0.751034 0.000000 0.245304 Mg\n0.751034 0.000000 0.754696 Mg\n0.750171 0.500000 0.248457 Mg\n0.750171 0.500000 0.751543 Mg\n0.248022 0.248022 0.000000 Mg\n0.250655 0.250655 0.500000 Mg\n0.248022 0.751978 0.000000 Mg\n0.250655 0.749345 0.500000 Mg\n0.751978 0.248022 0.000000 Mg\n0.749345 0.250655 0.500000 Mg\n0.751978 0.751978 0.000000 Mg\n0.749345 0.749345 0.500000 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Si\n0.261861 0.000000 0.000000 O\n0.227002 0.000000 0.500000 O\n0.251375 0.500000 0.000000 O\n0.247086 0.500000 0.500000 O\n0.738139 0.000000 0.000000 O\n0.772998 0.000000 0.500000 O\n0.748625 0.500000 0.000000 O\n0.752914 0.500000 0.500000 O\n0.248836 0.248836 0.251247 O\n0.248836 0.248836 0.748753 O\n0.248836 0.751164 0.251247 O\n0.248836 0.751164 0.748753 O\n0.751164 0.248836 0.251247 O\n0.751164 0.248836 0.748753 O\n0.751164 0.751164 0.251247 O\n0.751164 0.751164 0.748753 O\n0.000000 0.000000 0.294908 O\n0.000000 0.000000 0.705092 O\n0.000000 0.500000 0.256748 O\n0.000000 0.500000 0.743252 O\n0.500000 0.000000 0.256748 O\n0.500000 0.000000 0.743252 O\n0.500000 0.500000 0.252375 O\n0.500000 0.500000 0.747625 O\n0.000000 0.261861 0.000000 O\n0.000000 0.227002 0.500000 O\n0.000000 0.738139 0.000000 O\n0.000000 0.772998 0.500000 O\n0.500000 0.251375 0.000000 O\n0.500000 0.247086 0.500000 O\n0.500000 0.748625 0.000000 O\n0.500000 0.752914 0.500000 O\n",
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],
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"density": 3.5541390634673826,
"density_atomic": 0.10278094200335289,
"volume": 622.6835321076568,
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"formula_full": "Mg30 Cu1 Si1 O32",
"formula_reduced": "Mg30CuSiO32",
"formula_anonymous": "ABC30D32",
"energy": -403.4647764,
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"updated_at": "2021-11-28T01:34:24.819000Z",
"spacegroup": 123
},
{
"id": "mp-1223662",
"created_at": "2022-09-04T14:39:18.046050Z",
"structure_string": "Ir1 Os1 Ru1\n1.0\n1.363628 -2.361872 0.000000\n1.363628 2.361872 0.000000\n0.000000 0.000000 6.673513\nIr Os Ru\n1 1 1\ndirect\n0.000000 0.000000 0.000769 Ir\n0.666667 0.333333 0.338124 Os\n0.333333 0.666667 0.661107 Ru\n",
"nsites": 3,
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"elements": [
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"Os",
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],
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"density": 18.67772905995224,
"density_atomic": 0.06978859906583153,
"volume": 42.986964062283334,
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"formula_full": "Ir1 Os1 Ru1",
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"energy": -29.24948605,
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"updated_at": "2021-11-28T01:34:32.867000Z",
"spacegroup": 156
},
{
"id": "mp-1228731",
"created_at": "2022-09-04T14:39:18.050163Z",
"structure_string": "Ba2 Li3 La3 Mo8 O32\n1.0\n5.410768 0.000000 0.000000\n2.656439 6.612683 0.000000\n0.118659 0.215593 19.507090\nBa Li La Mo O\n2 3 3 8 32\ndirect\n0.967673 0.056900 0.765360 Ba\n0.029639 0.944665 0.238155 Ba\n0.688842 0.626562 0.758159 Li\n0.312837 0.370832 0.243143 Li\n0.850416 0.289340 0.963081 Li\n0.857240 0.293884 0.536784 La\n0.147056 0.708790 0.028277 La\n0.142921 0.706559 0.465026 La\n0.562395 0.883350 0.905495 Mo\n0.556347 0.877492 0.595406 Mo\n0.434464 0.120828 0.093409 Mo\n0.444346 0.122285 0.404819 Mo\n0.273834 0.474754 0.656881 Mo\n0.261892 0.471533 0.846360 Mo\n0.727428 0.524875 0.344163 Mo\n0.740782 0.524536 0.154455 Mo\n0.290944 0.709485 0.679251 O\n0.001001 0.694590 0.815606 O\n0.707466 0.291908 0.320374 O\n0.998250 0.300557 0.185166 O\n0.606093 0.287319 0.638370 O\n0.112210 0.288178 0.857487 O\n0.394505 0.711737 0.361384 O\n0.896736 0.708130 0.141713 O\n0.102254 0.513278 0.571749 O\n0.391277 0.517031 0.927327 O\n0.900023 0.486362 0.428484 O\n0.607256 0.488586 0.074012 O\n0.061459 0.397760 0.710182 O\n0.518476 0.402705 0.779366 O\n0.934785 0.602344 0.288929 O\n0.478111 0.597421 0.219093 O\n0.454791 0.828021 0.823359 O\n0.719435 0.821669 0.674709 O\n0.544389 0.172174 0.175730 O\n0.281040 0.177856 0.325175 O\n0.691600 0.077926 0.891745 O\n0.235257 0.074329 0.606213 O\n0.302373 0.922726 0.108470 O\n0.765601 0.925445 0.393533 O\n0.271932 0.962163 0.961029 O\n0.768430 0.962961 0.538704 O\n0.727550 0.030419 0.040505 O\n0.232248 0.036668 0.460982 O\n0.812312 0.672133 0.949980 O\n0.528570 0.662737 0.547993 O\n0.193265 0.340911 0.052766 O\n0.472252 0.337286 0.451639 O\n",
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{
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"structure_string": "Dy10 Ge6 C2\n1.0\n0.000000 0.000000 -6.442160\n-4.259709 -7.378033 0.000000\n-4.279845 7.389658 0.000000\nDy Ge C\n10 6 2\ndirect\n0.500017 0.333145 0.665876 Dy\n0.500017 0.667270 0.334124 Dy\n0.000017 0.666855 0.334124 Dy\n0.000017 0.332730 0.665876 Dy\n0.750186 0.220849 0.000000 Dy\n0.749877 0.778138 0.777436 Dy\n0.749877 0.000702 0.222564 Dy\n0.250186 0.779151 0.000000 Dy\n0.249877 0.221862 0.222564 Dy\n0.249877 0.999298 0.777436 Dy\n0.749305 0.592015 0.000000 Ge\n0.750360 0.407148 0.407244 Ge\n0.750360 0.999904 0.592756 Ge\n0.249305 0.407985 0.000000 Ge\n0.250360 0.592852 0.592756 Ge\n0.250360 0.000096 0.407244 Ge\n0.500000 0.000191 0.000000 C\n0.000000 0.999809 0.000000 C\n",
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{
"id": "mp-1226251",
"created_at": "2022-09-04T14:39:17.895312Z",
"structure_string": "Cr4 Ga4 Bi8 O24\n1.0\n0.000081 6.456536 4.622759\n8.387188 -4.842059 -0.000356\n5.591875 3.228405 -4.622867\nCr Ga Bi O\n4 4 8 24\ndirect\n0.581359 0.720909 0.918633 Cr\n0.331343 0.220893 0.668685 Cr\n0.831498 0.221002 0.168495 Cr\n0.081359 0.720891 0.418640 Cr\n0.587765 0.725194 0.412173 Ga\n0.337763 0.225208 0.162189 Ga\n0.087818 0.725183 0.912218 Ga\n0.837815 0.225184 0.662241 Ga\n0.002670 0.001803 0.497369 Bi\n0.752633 0.501784 0.247339 Bi\n0.502614 0.001753 0.997400 Bi\n0.252611 0.501748 0.747425 Bi\n0.998978 0.999315 0.001035 Bi\n0.748915 0.499276 0.751087 Bi\n0.498926 0.999287 0.501036 Bi\n0.248970 0.499330 0.250991 Bi\n0.551930 0.170158 0.175163 O\n0.301959 0.670141 0.925178 O\n0.051930 0.170123 0.675186 O\n0.801882 0.670127 0.425186 O\n0.723226 0.966832 0.346379 O\n0.473227 0.466857 0.096433 O\n0.223223 0.966843 0.846406 O\n0.973174 0.466810 0.596464 O\n0.540051 0.739773 0.163259 O\n0.290046 0.239738 0.913271 O\n0.040015 0.739770 0.663274 O\n0.790075 0.239761 0.413284 O\n0.153036 0.968487 0.275558 O\n0.903030 0.468493 0.025458 O\n0.653061 0.968553 0.775488 O\n0.403072 0.468527 0.525457 O\n0.824656 0.168844 0.947109 O\n0.574639 0.668797 0.697060 O\n0.324664 0.168814 0.447098 O\n0.074586 0.668773 0.197144 O\n0.088600 0.240278 0.211032 O\n0.838631 0.740237 0.961056 O\n0.588646 0.240272 0.711032 O\n0.338604 0.740231 0.461069 O\n",
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{
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"structure_string": "K8 Bi4 O10\n1.0\n5.824401 0.000000 0.000000\n-2.802654 9.332555 0.000000\n-2.601780 -3.757476 8.848892\nK Bi O\n8 4 10\ndirect\n0.399961 0.991380 0.315164 K\n0.600039 0.008620 0.684836 K\n0.372111 0.621844 0.633658 K\n0.627889 0.378156 0.366342 K\n0.610113 0.702321 0.043541 K\n0.389887 0.297679 0.956459 K\n0.877495 0.785289 0.451381 K\n0.122505 0.214711 0.548619 K\n0.863142 0.456971 0.770029 Bi\n0.136858 0.543029 0.229971 Bi\n0.098685 0.884418 0.874103 Bi\n0.901315 0.115582 0.125897 Bi\n0.230654 0.458693 0.801550 O\n0.769346 0.541307 0.198450 O\n0.648259 0.248167 0.579670 O\n0.351741 0.751833 0.420330 O\n0.129011 0.006110 0.734781 O\n0.870989 0.993890 0.265219 O\n0.742818 0.885150 0.891203 O\n0.257182 0.114850 0.108797 O\n0.117798 0.372539 0.330423 O\n0.882202 0.627461 0.669577 O\n",
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"elements": [
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],
"chemical_system": "Bi-K-O",
"density": 4.518030341435312,
"density_atomic": 0.04573850449044103,
"volume": 480.99517562052824,
"volume_molar": 13.166457511217008,
"formula_full": "K8 Bi4 O10",
"formula_reduced": "K4Bi2O5",
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"updated_at": "2021-11-28T01:34:28.552000Z",
"spacegroup": 2
},
{
"id": "mp-1192757",
"created_at": "2022-09-04T14:39:17.910266Z",
"structure_string": "Cu14 Hg12\n1.0\n0.000000 0.000000 -8.189561\n0.000000 -7.846054 2.729854\n-6.794882 3.923027 2.729854\nCu Hg\n14 12\ndirect\n0.004492 0.000000 0.000000 Cu\n0.503481 0.000000 0.000000 Cu\n0.152518 0.320535 0.320535 Cu\n0.831983 0.679465 0.000000 Cu\n0.831983 0.000000 0.679465 Cu\n0.853949 0.679735 0.679735 Cu\n0.174214 0.320265 0.000000 Cu\n0.174214 0.000000 0.320265 Cu\n0.630786 0.804435 0.804435 Cu\n0.826351 0.195565 0.000000 Cu\n0.826351 0.000000 0.195565 Cu\n0.377025 0.196250 0.196250 Cu\n0.180775 0.803750 0.000000 Cu\n0.180775 0.000000 0.803750 Cu\n0.115124 0.224728 0.611407 Hg\n0.503717 0.388593 0.613322 Hg\n0.890395 0.386678 0.775272 Hg\n0.115124 0.611407 0.224728 Hg\n0.890395 0.775272 0.386678 Hg\n0.503717 0.613322 0.388593 Hg\n0.202093 0.646923 0.646923 Hg\n0.555170 0.353077 0.000000 Hg\n0.555170 0.000000 0.353077 Hg\n0.803058 0.352889 0.352889 Hg\n0.450169 0.647111 0.000000 Hg\n0.450169 0.000000 0.647111 Hg\n",
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"elements": [
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"chemical_system": "Cu-Hg",
"density": 12.538276796322693,
"density_atomic": 0.059549691218196026,
"volume": 436.61015646132233,
"volume_molar": 10.112799305598871,
"formula_full": "Cu14 Hg12",
"formula_reduced": "Cu7Hg6",
"formula_anonymous": "A6B7",
"energy": -57.39357682,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:34:31.478000Z",
"spacegroup": 166
},
{
"id": "mp-2071",
"created_at": "2022-09-04T14:39:17.913771Z",
"structure_string": "Zn24 P16\n1.0\n8.120691 0.000000 0.000000\n0.000000 8.120691 0.000000\n0.000000 0.000000 11.466590\nZn P\n24 16\ndirect\n0.500000 0.717082 0.606249 Zn\n0.782918 0.000000 0.106249 Zn\n0.217082 0.000000 0.106249 Zn\n0.000000 0.782918 0.893751 Zn\n0.000000 0.217082 0.893751 Zn\n0.500000 0.282918 0.606249 Zn\n0.717082 0.500000 0.393751 Zn\n0.282918 0.500000 0.393751 Zn\n0.500000 0.783043 0.885170 Zn\n0.716957 0.000000 0.385170 Zn\n0.283043 0.000000 0.385170 Zn\n0.000000 0.716957 0.614830 Zn\n0.000000 0.283043 0.614830 Zn\n0.500000 0.216957 0.885170 Zn\n0.783043 0.500000 0.114830 Zn\n0.216957 0.500000 0.114830 Zn\n0.500000 0.746795 0.148155 Zn\n0.753205 0.000000 0.648155 Zn\n0.246795 0.000000 0.648155 Zn\n0.000000 0.753205 0.351845 Zn\n0.000000 0.246795 0.351845 Zn\n0.500000 0.253205 0.148155 Zn\n0.746795 0.500000 0.851845 Zn\n0.253205 0.500000 0.851845 Zn\n0.500000 0.500000 0.746106 P\n0.000000 0.000000 0.246106 P\n0.000000 0.000000 0.753894 P\n0.500000 0.500000 0.253894 P\n0.500000 0.000000 0.745801 P\n0.500000 0.000000 0.245801 P\n0.000000 0.500000 0.754199 P\n0.000000 0.500000 0.254199 P\n0.754391 0.754391 0.500000 P\n0.745609 0.254391 0.000000 P\n0.254391 0.745609 0.000000 P\n0.245609 0.245609 0.500000 P\n0.745609 0.745609 0.000000 P\n0.754391 0.245609 0.500000 P\n0.245609 0.754391 0.500000 P\n0.254391 0.254391 0.000000 P\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "P-Zn",
"density": 4.535573553831226,
"density_atomic": 0.05289805894625018,
"volume": 756.1714134094046,
"volume_molar": 11.384426725598965,
"formula_full": "Zn24 P16",
"formula_reduced": "Zn3P2",
"formula_anonymous": "A2B3",
"energy": -124.37925018,
"energy_per_atom": -3.1094812545,
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"energy_uncorrected": -124.37925018,
"band_gap": 0.3144,
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"total_magnetization": 0.0019695,
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"updated_at": "2021-11-28T01:34:36.825000Z",
"spacegroup": 137
}
]
}