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{
"id": "mp-1222329",
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"structure_string": "Lu2 Al2 Cu2\n1.0\n-2.663032 2.681868 3.703636\n2.663032 -2.681868 3.703636\n2.663032 2.681868 -3.703636\nLu Al Cu\n2 2 2\ndirect\n0.124811 0.874811 0.250000 Lu\n0.875189 0.125189 0.750000 Lu\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n",
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{
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{
"id": "mp-782725",
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"nsites": 24,
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"formula_full": "Mn8 O8 F8",
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"spacegroup": 1
},
{
"id": "mp-626084",
"created_at": "2022-09-04T14:47:03.228448Z",
"structure_string": "Mo2 H1 O6\n1.0\n1.911691 7.595655 0.000000\n-1.911691 7.595655 0.000000\n0.000000 0.001159 3.904881\nMo H O\n2 1 6\ndirect\n0.910366 0.910366 0.246980 Mo\n0.092798 0.092798 0.747729 Mo\n0.246451 0.246451 0.961984 H\n0.073791 0.073791 0.247199 O\n0.941188 0.941188 0.747088 O\n0.425290 0.425290 0.247752 O\n0.579119 0.579119 0.746766 O\n0.798329 0.798329 0.234299 O\n0.218665 0.218665 0.734900 O\n",
"nsites": 9,
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"elements": [
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"H",
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],
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"volume": 113.40200292356302,
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"formula_full": "Mo2 H1 O6",
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"spacegroup": 8
},
{
"id": "mp-1106146",
"created_at": "2022-09-04T14:47:03.286447Z",
"structure_string": "Ba4 Er2 In2 Te10\n1.0\n2.285817 -10.228732 0.000000\n2.285817 10.228732 0.000000\n0.000000 0.000000 14.360813\nBa Er In Te\n4 2 2 10\ndirect\n0.130871 0.869129 0.815283 Ba\n0.869129 0.130871 0.315283 Ba\n0.119384 0.880616 0.182058 Ba\n0.880616 0.119384 0.682058 Ba\n0.209705 0.790295 0.518563 Er\n0.790295 0.209705 0.018563 Er\n0.443572 0.556428 0.934122 In\n0.556428 0.443572 0.434122 In\n0.354891 0.645109 0.501182 Te\n0.645109 0.354891 0.001182 Te\n0.291986 0.708014 0.159304 Te\n0.708014 0.291986 0.659304 Te\n0.309761 0.690239 0.867594 Te\n0.690239 0.309761 0.367594 Te\n0.504100 0.495900 0.762366 Te\n0.495900 0.504100 0.262366 Te\n0.050826 0.949174 0.551427 Te\n0.949174 0.050826 0.051427 Te\n",
"nsites": 18,
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"elements": [
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"In",
"Te"
],
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"density": 5.908495985121887,
"density_atomic": 0.026804037949241844,
"volume": 671.5406101903811,
"volume_molar": 22.46728933679314,
"formula_full": "Ba4 Er2 In2 Te10",
"formula_reduced": "Ba2ErInTe5",
"formula_anonymous": "ABC2D5",
"energy": -81.03701031,
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"updated_at": "2021-11-28T01:37:56.397000Z",
"spacegroup": 36
},
{
"id": "mp-1225316",
"created_at": "2022-09-04T14:47:03.304479Z",
"structure_string": "Dy1 Al1 Cu4\n1.0\n2.579733 -4.468229 0.000000\n2.579733 4.468229 0.000000\n0.000000 0.000000 4.045547\nDy Al Cu\n1 1 4\ndirect\n0.333333 0.666667 0.000000 Dy\n0.666667 0.333333 0.000000 Al\n0.000000 0.000000 0.000000 Cu\n0.331795 0.165897 0.500000 Cu\n0.834103 0.165897 0.500000 Cu\n0.834103 0.668205 0.500000 Cu\n",
"nsites": 6,
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"density": 7.899277397589961,
"density_atomic": 0.06433300259081146,
"volume": 93.26472818566947,
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"formula_full": "Dy1 Al1 Cu4",
"formula_reduced": "DyAlCu4",
"formula_anonymous": "ABC4",
"energy": -26.24579792,
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{
"id": "mp-1175854",
"created_at": "2022-09-04T14:47:02.572781Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.019433 0.000000 0.000000\n0.559882 9.899017 0.000000\n0.524508 2.073592 9.733749\nLi Mn Co O\n9 2 5 16\ndirect\n0.999083 0.251251 0.874457 Li\n0.496634 0.747283 0.875938 Li\n0.503366 0.252717 0.124062 Li\n0.000917 0.748749 0.125543 Li\n0.008387 0.253464 0.372250 Li\n0.500826 0.739650 0.379397 Li\n0.499174 0.260350 0.620603 Li\n0.991613 0.746536 0.627750 Li\n0.000000 0.500000 0.500000 Li\n0.000355 0.001435 0.749578 Mn\n0.999645 0.998565 0.250422 Mn\n0.500573 0.498184 0.741653 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.499427 0.501816 0.258347 Co\n0.500000 0.000000 0.500000 Co\n0.526940 0.115102 0.819330 O\n0.030157 0.614743 0.820943 O\n0.034957 0.115385 0.065247 O\n0.488424 0.609203 0.073641 O\n0.530442 0.114398 0.318839 O\n0.015341 0.615130 0.307568 O\n0.039975 0.117286 0.564411 O\n0.501710 0.614259 0.583797 O\n0.511576 0.390797 0.926359 O\n0.965043 0.884615 0.934753 O\n0.969843 0.385257 0.179057 O\n0.473060 0.884898 0.180670 O\n0.498290 0.385741 0.416203 O\n0.960025 0.882714 0.435589 O\n0.984659 0.384870 0.692432 O\n0.469558 0.885602 0.681161 O\n",
"nsites": 32,
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"elements": [
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"Co",
"O"
],
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"density": 4.126583756762009,
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"volume": 290.93609838264405,
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 2
},
{
"id": "mp-1096844",
"created_at": "2022-09-04T14:47:02.722550Z",
"structure_string": "Bi1 B6\n1.0\n4.214034 0.000000 0.000000\n0.000000 4.214034 0.000000\n0.000000 0.000000 4.214034\nBi B\n1 6\ndirect\n0.000000 0.000000 0.000000 Bi\n0.201665 0.500000 0.500000 B\n0.500000 0.500000 0.798335 B\n0.500000 0.500000 0.201665 B\n0.500000 0.201665 0.500000 B\n0.500000 0.798335 0.500000 B\n0.798335 0.500000 0.500000 B\n",
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{
"id": "mp-1239132",
"created_at": "2022-09-04T14:47:02.778895Z",
"structure_string": "Hf8 Cr8 Cu8 S32\n1.0\n11.668918 -0.172753 -0.027347\n-0.103579 6.938363 0.225902\n-0.026259 0.392801 12.569524\nHf Cr Cu S\n8 8 8 32\ndirect\n0.116939 0.875621 0.694415 Hf\n0.882444 0.159613 0.183869 Hf\n0.387636 0.950296 0.178799 Hf\n0.603833 0.088752 0.694534 Hf\n0.898722 0.551769 0.843399 Hf\n0.386638 0.349468 0.837517 Hf\n0.610498 0.637392 0.333410 Hf\n0.875112 0.382257 0.499492 Hf\n0.120930 0.402253 0.326773 Cr\n0.157440 0.614264 0.956732 Cr\n0.339669 0.637194 0.442175 Cr\n0.643132 0.300288 0.965957 Cr\n0.144538 0.154251 0.082055 Cr\n0.852706 0.897997 0.461548 Cr\n0.341083 0.125477 0.450997 Cr\n0.652845 0.801897 0.966459 Cr\n0.099851 0.322275 0.633802 Cu\n0.877059 0.587610 0.180141 Cu\n0.414588 0.491186 0.165418 Cu\n0.610363 0.661918 0.673323 Cu\n0.128470 0.839778 0.330953 Cu\n0.898002 0.104383 0.802681 Cu\n0.367731 0.939992 0.765731 Cu\n0.633733 0.125369 0.265758 Cu\n0.016939 0.842954 0.878797 S\n0.971982 0.157941 0.376256 S\n0.467990 0.901324 0.371033 S\n0.511399 0.054105 0.887094 S\n0.043963 0.419393 0.151013 S\n0.980959 0.577846 0.650933 S\n0.492178 0.389249 0.665477 S\n0.550411 0.735025 0.139821 S\n0.039320 0.331953 0.914277 S\n0.972147 0.636856 0.374100 S\n0.469570 0.395364 0.400877 S\n0.530728 0.560816 0.910969 S\n0.014072 0.909295 0.155190 S\n0.956784 0.082883 0.625319 S\n0.465521 0.877360 0.617332 S\n0.521554 0.226192 0.128894 S\n0.210801 0.864190 0.510509 S\n0.770045 0.058730 0.025194 S\n0.257908 0.890844 0.029556 S\n0.715332 0.125524 0.519967 S\n0.218197 0.373211 0.493370 S\n0.780261 0.557608 0.018149 S\n0.289100 0.389546 0.024688 S\n0.721494 0.639763 0.515773 S\n0.223614 0.163343 0.756230 S\n0.766361 0.893877 0.291963 S\n0.232698 0.131782 0.272992 S\n0.732397 0.824465 0.787660 S\n0.261892 0.652890 0.796001 S\n0.753675 0.392267 0.295856 S\n0.269087 0.627159 0.270351 S\n0.747660 0.314945 0.796424 S\n",
"nsites": 56,
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"formula_full": "Hf8 Cr8 Cu8 S32",
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{
"id": "mp-1245322",
"created_at": "2022-09-04T14:47:02.785379Z",
"structure_string": "Sb50 N50\n1.0\n15.303272 0.576550 -0.417121\n0.579282 16.855588 0.850309\n-0.438295 0.763470 15.317498\nSb N\n50 50\ndirect\n0.413074 0.203020 0.825314 Sb\n0.462056 0.487147 0.330435 Sb\n0.818685 0.513940 0.367824 Sb\n0.969812 0.663280 0.424099 Sb\n0.286635 0.892580 0.487495 Sb\n0.867377 0.299157 0.603076 Sb\n0.317019 0.743209 0.398759 Sb\n0.594934 0.243495 0.825351 Sb\n0.793315 0.163686 0.148206 Sb\n0.291910 0.999337 0.628155 Sb\n0.408537 0.636923 0.130713 Sb\n0.908419 0.527087 0.170144 Sb\n0.630511 0.472481 0.100199 Sb\n0.902632 0.140636 0.354349 Sb\n0.486235 0.747149 0.258461 Sb\n0.450550 0.045177 0.681038 Sb\n0.702133 0.535235 0.511560 Sb\n0.388891 0.377816 0.661349 Sb\n0.355329 0.230740 0.589271 Sb\n0.237230 0.682254 0.589163 Sb\n0.866385 0.831648 0.331898 Sb\n0.084847 0.574935 0.157393 Sb\n0.068178 0.216441 0.456868 Sb\n0.077647 0.854267 0.540774 Sb\n0.922417 0.335968 0.425326 Sb\n0.126127 0.019061 0.475849 Sb\n0.744260 0.376760 0.997454 Sb\n0.575520 0.373925 0.690964 Sb\n0.625360 0.401092 0.443823 Sb\n0.832116 0.757626 0.502677 Sb\n0.031361 0.082618 0.639103 Sb\n0.951572 0.701305 0.171457 Sb\n0.862725 0.089466 0.542912 Sb\n0.207432 0.328309 0.453963 Sb\n0.273360 0.453623 0.225452 Sb\n0.314670 0.401606 0.852093 Sb\n0.762802 0.667443 0.265594 Sb\n0.125107 0.270518 0.668995 Sb\n0.577965 0.603131 0.218604 Sb\n0.215247 0.534571 0.390846 Sb\n0.450962 0.419593 0.123792 Sb\n0.630677 0.359497 0.260101 Sb\n0.916351 0.433681 0.020792 Sb\n0.551021 0.407702 0.874671 Sb\n0.846102 0.330782 0.159070 Sb\n0.021423 0.457287 0.502382 Sb\n0.049582 0.851894 0.352827 Sb\n0.664876 0.738118 0.400740 Sb\n0.484430 0.615973 0.473356 Sb\n0.035192 0.023111 0.303636 Sb\n0.132751 0.239770 0.252959 N\n0.239834 0.977975 0.203235 N\n0.179897 0.540519 0.255983 N\n0.942454 0.546508 0.418390 N\n0.422284 0.881691 0.896351 N\n0.842766 0.703997 0.887022 N\n0.967416 0.293252 0.855471 N\n0.193501 0.657697 0.978734 N\n0.164939 0.184462 0.230915 N\n0.614399 0.719873 0.896529 N\n0.248343 0.781702 0.779320 N\n0.402589 0.615416 0.689523 N\n0.170318 0.290550 0.006608 N\n0.292262 0.010995 0.233114 N\n0.208601 0.805161 0.543880 N\n0.289722 0.768616 0.841680 N\n0.428584 0.863857 0.968390 N\n0.073675 0.655613 0.802392 N\n0.795312 0.133090 0.275413 N\n0.599604 0.987316 0.926354 N\n0.852507 0.184914 0.611821 N\n0.919963 0.113007 0.111964 N\n0.927741 0.108559 0.033619 N\n0.018249 0.242369 0.860335 N\n0.227181 0.291654 0.591116 N\n0.022907 0.854739 0.780652 N\n0.392493 0.158024 0.703728 N\n0.322967 0.463039 0.353038 N\n0.193612 0.717660 0.002758 N\n0.018312 0.617250 0.814003 N\n0.327283 0.632724 0.705506 N\n0.617041 0.633784 0.458990 N\n0.749009 0.903223 0.121820 N\n0.144075 0.324582 0.059477 N\n0.820409 0.655500 0.933230 N\n0.475058 0.597317 0.675972 N\n0.352788 0.311617 0.776332 N\n0.445875 0.713260 0.383644 N\n0.782325 0.952230 0.086259 N\n0.957936 0.884733 0.792060 N\n0.380301 0.517443 0.175994 N\n0.141957 0.440582 0.442971 N\n0.898466 0.706299 0.301395 N\n0.424571 0.436641 0.898328 N\n0.493569 0.390289 0.255906 N\n0.074514 0.189508 0.592738 N\n0.578888 0.014983 0.985660 N\n0.337001 0.668535 0.510944 N\n0.587558 0.756769 0.835535 N\n0.938506 0.102876 0.960151 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Sb",
"N"
],
"chemical_system": "N-Sb",
"density": 2.8664082843378313,
"density_atomic": 0.02542878948943721,
"volume": 3932.550546361584,
"volume_molar": 23.682372936004363,
"formula_full": "Sb50 N50",
"formula_reduced": "SbN",
"formula_anonymous": "AB",
"energy": -602.06969696,
"energy_per_atom": -6.0206969695999994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.01969696,
"band_gap": 0.3002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.198000Z",
"spacegroup": 1
},
{
"id": "mp-1222243",
"created_at": "2022-09-04T14:47:02.790358Z",
"structure_string": "Mg2 Fe5 Si8 O24\n1.0\n9.162662 4.840124 0.000000\n-9.162662 4.840124 0.000000\n0.000000 1.075073 5.270287\nMg Fe Si O\n2 5 8 24\ndirect\n0.999316 0.000684 0.000000 Mg\n0.821004 0.178996 0.000000 Mg\n0.740973 0.259027 0.500000 Fe\n0.258531 0.741469 0.500000 Fe\n0.178917 0.821083 0.000000 Fe\n0.922017 0.077983 0.500000 Fe\n0.078485 0.921515 0.500000 Fe\n0.202179 0.369659 0.729240 Si\n0.370422 0.203018 0.729007 Si\n0.796982 0.629578 0.270993 Si\n0.630341 0.797821 0.270760 Si\n0.129139 0.462598 0.224613 Si\n0.464910 0.129995 0.224995 Si\n0.870005 0.535090 0.775005 Si\n0.537402 0.870861 0.775387 Si\n0.340307 0.340516 0.728249 O\n0.659484 0.659693 0.271751 O\n0.136933 0.623128 0.231808 O\n0.626255 0.137693 0.228230 O\n0.862307 0.373745 0.771770 O\n0.376872 0.863067 0.768192 O\n0.229285 0.469112 0.451495 O\n0.471683 0.230598 0.451996 O\n0.769402 0.528317 0.548004 O\n0.530888 0.770715 0.548505 O\n0.103636 0.103736 0.298106 O\n0.896264 0.896364 0.701894 O\n0.024305 0.201786 0.789150 O\n0.200721 0.027091 0.787497 O\n0.972909 0.799279 0.212503 O\n0.798214 0.975695 0.210850 O\n0.218206 0.477218 0.943855 O\n0.477345 0.217867 0.944393 O\n0.782133 0.522655 0.055607 O\n0.522782 0.781794 0.056145 O\n0.951002 0.292367 0.285539 O\n0.294332 0.953525 0.294365 O\n0.046475 0.705668 0.705635 O\n0.707633 0.048998 0.714461 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Mg-O-Si",
"density": 3.326722660931803,
"density_atomic": 0.08342998993074024,
"volume": 467.457805429151,
"volume_molar": 7.218196676038564,
"formula_full": "Mg2 Fe5 Si8 O24",
"formula_reduced": "Mg2Fe5(SiO3)8",
"formula_anonymous": "A2B5C8D24",
"energy": -315.86447146,
"energy_per_atom": -8.099089011794872,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.09647146,
"band_gap": 2.2768,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0000768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.684000Z",
"spacegroup": 5
},
{
"id": "mp-1223342",
"created_at": "2022-09-04T14:47:02.800949Z",
"structure_string": "La4 Mn2 Cr2 O12\n1.0\n-0.000954 -0.029568 -5.627756\n-0.000227 -7.713747 -0.042946\n-5.732848 -0.000162 -0.000967\nLa Mn Cr O\n4 2 2 12\ndirect\n0.490791 0.749732 0.543429 La\n0.009169 0.750229 0.043272 La\n0.509154 0.250270 0.456718 La\n0.990836 0.249706 0.956586 La\n0.999975 0.500109 0.499987 Mn\n0.500048 0.000021 0.000214 Mn\n0.500130 0.500144 0.000125 Cr\n0.999962 0.999908 0.499685 Cr\n0.711806 0.042041 0.700623 O\n0.788080 0.457908 0.200637 O\n0.288180 0.957877 0.299279 O\n0.211942 0.542069 0.799420 O\n0.297393 0.540793 0.289853 O\n0.202498 0.959200 0.789665 O\n0.702607 0.459244 0.710236 O\n0.797478 0.040765 0.210218 O\n0.922477 0.743458 0.479638 O\n0.577498 0.756531 0.979713 O\n0.077468 0.256508 0.520310 O\n0.422510 0.243486 0.020392 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-La-Mn-O",
"density": 6.4155269413222245,
"density_atomic": 0.08036586712204834,
"volume": 248.86187029658777,
"volume_molar": 7.493406063614573,
"formula_full": "La4 Mn2 Cr2 O12",
"formula_reduced": "La2MnCrO6",
"formula_anonymous": "ABC2D6",
"energy": -178.36651085,
"energy_per_atom": -8.9183255425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -162.78851085,
"band_gap": 0.7623999999999995,
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"is_magnetic": true,
"total_magnetization": 0.0004551,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.492000Z",
"spacegroup": 14
}
]
}