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{
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"results": [
{
"id": "mp-755898",
"created_at": "2022-09-04T14:39:05.760993Z",
"structure_string": "Er6 Ta2 O14\n1.0\n3.734811 -5.244164 0.000000\n3.734811 5.244164 0.000000\n0.000000 0.000000 7.453378\nEr Ta O\n6 2 14\ndirect\n0.999180 0.465430 0.746806 Er\n0.534570 0.000820 0.753194 Er\n0.525577 0.525577 0.500000 Er\n0.474423 0.474423 0.000000 Er\n0.465430 0.999180 0.253194 Er\n0.000820 0.534570 0.246806 Er\n0.002319 0.002319 0.500000 Ta\n0.997681 0.997681 0.000000 Ta\n0.069922 0.930078 0.250000 O\n0.060002 0.316425 0.461734 O\n0.081289 0.327905 0.029719 O\n0.360994 0.639006 0.250000 O\n0.370893 0.629107 0.750000 O\n0.327905 0.081289 0.970281 O\n0.316425 0.060002 0.538266 O\n0.683575 0.939998 0.038266 O\n0.672095 0.918711 0.470281 O\n0.629107 0.370893 0.250000 O\n0.639006 0.360994 0.750000 O\n0.918711 0.672095 0.529719 O\n0.939998 0.683575 0.961734 O\n0.930078 0.069922 0.750000 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Er-O-Ta",
"density": 9.03994046800383,
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"volume": 291.9631475109307,
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"formula_full": "Er6 Ta2 O14",
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"formula_anonymous": "AB3C7",
"energy": -205.77365348,
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"updated_at": "2021-11-28T01:34:35.064000Z",
"spacegroup": 20
},
{
"id": "mp-1245316",
"created_at": "2022-09-04T14:39:05.765076Z",
"structure_string": "Zn50 S50\n1.0\n13.380230 0.008801 0.345159\n0.004372 13.537010 0.527514\n0.346328 0.524718 13.438789\nZn S\n50 50\ndirect\n0.575071 0.015919 0.608607 Zn\n0.141907 0.544842 0.770166 Zn\n0.924017 0.184154 0.917832 Zn\n0.588798 0.344601 0.895973 Zn\n0.063325 0.117674 0.474432 Zn\n0.567258 0.124976 0.360925 Zn\n0.741471 0.645644 0.460960 Zn\n0.494576 0.782564 0.203021 Zn\n0.470134 0.279442 0.542305 Zn\n0.841877 0.069377 0.140644 Zn\n0.877867 0.417957 0.584286 Zn\n0.531896 0.989853 0.049669 Zn\n0.869830 0.513499 0.263594 Zn\n0.024707 0.005004 0.746442 Zn\n0.419456 0.570752 0.778701 Zn\n0.612118 0.446176 0.109225 Zn\n0.093534 0.904570 0.600970 Zn\n0.084672 0.860670 0.147934 Zn\n0.109247 0.144318 0.044699 Zn\n0.278923 0.703926 0.285481 Zn\n0.066872 0.290270 0.887028 Zn\n0.484127 0.157059 0.747787 Zn\n0.674904 0.390357 0.363835 Zn\n0.729742 0.034272 0.795599 Zn\n0.327954 0.987486 0.861882 Zn\n0.120564 0.753342 0.985538 Zn\n0.664908 0.635080 0.646725 Zn\n0.497385 0.536644 0.278814 Zn\n0.848423 0.119515 0.384565 Zn\n0.308677 0.324185 0.871082 Zn\n0.029030 0.959515 0.306760 Zn\n0.942061 0.823799 0.487414 Zn\n0.151822 0.342852 0.350143 Zn\n0.200118 0.341664 0.170801 Zn\n0.821458 0.340096 0.062049 Zn\n0.321093 0.893894 0.022508 Zn\n0.641175 0.918597 0.319645 Zn\n0.833213 0.522451 0.732520 Zn\n0.363632 0.012689 0.548573 Zn\n0.011513 0.272660 0.246253 Zn\n0.661617 0.475233 0.569561 Zn\n0.728394 0.761750 0.135545 Zn\n0.240824 0.202825 0.663439 Zn\n0.003037 0.675376 0.415106 Zn\n0.029266 0.325965 0.610071 Zn\n0.545005 0.833080 0.769715 Zn\n0.909993 0.823994 0.242273 Zn\n0.947385 0.803104 0.006634 Zn\n0.162473 0.541107 0.493259 Zn\n0.013146 0.734542 0.645945 Zn\n0.503180 0.947344 0.214789 S\n0.324865 0.165067 0.809127 S\n0.559142 0.277260 0.278304 S\n0.786165 0.185089 0.026880 S\n0.171982 0.372927 0.768241 S\n0.086094 0.989950 0.998145 S\n0.850888 0.658607 0.064759 S\n0.707787 0.433608 0.967308 S\n0.886378 0.043007 0.840220 S\n0.153566 0.643062 0.618289 S\n0.910905 0.692555 0.784145 S\n0.569495 0.666078 0.783106 S\n0.201118 0.281611 0.020331 S\n0.578856 0.741037 0.054950 S\n0.887264 0.547475 0.432447 S\n0.728006 0.073160 0.288772 S\n0.588496 0.866980 0.952685 S\n0.270412 0.679783 0.978787 S\n0.394004 0.536672 0.614777 S\n0.604817 0.168704 0.865255 S\n0.688449 0.517651 0.242002 S\n0.500500 0.427165 0.623649 S\n0.080127 0.146725 0.641282 S\n0.937686 0.401240 0.156089 S\n0.329236 0.427292 0.219859 S\n0.229673 0.925820 0.480254 S\n0.439670 0.680903 0.335852 S\n0.743981 0.345885 0.507778 S\n0.530454 0.152538 0.006869 S\n0.972577 0.556871 0.839488 S\n0.268833 0.651856 0.827306 S\n0.143538 0.941874 0.863452 S\n0.496869 0.374800 0.381534 S\n0.006376 0.110541 0.190812 S\n0.931590 0.989935 0.468766 S\n0.176640 0.375326 0.506810 S\n0.523259 0.983006 0.452662 S\n0.742775 0.777703 0.322721 S\n0.440405 0.423173 0.886217 S\n0.176860 0.031600 0.372709 S\n0.444227 0.497548 0.124415 S\n0.250698 0.842259 0.180593 S\n0.140748 0.612407 0.334177 S\n0.415598 0.943991 0.711824 S\n0.686057 0.919138 0.694716 S\n0.949083 0.659154 0.180447 S\n0.334586 0.181150 0.519266 S\n0.955843 0.242527 0.413786 S\n0.595280 0.184014 0.615916 S\n0.832720 0.903561 0.096326 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3320509214268528,
"density_atomic": 0.04117216832233131,
"volume": 2428.825200973473,
"volume_molar": 14.626727241697543,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -328.91416191,
"energy_per_atom": -3.2891416191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -303.76416191,
"band_gap": 0.6422000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.007000Z",
"spacegroup": 1
},
{
"id": "mp-1175215",
"created_at": "2022-09-04T14:39:05.792217Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.958632 0.000000 0.000000\n-0.302531 5.982759 0.000000\n-1.450416 -1.562202 6.116340\nLi Mn Co O\n7 4 1 12\ndirect\n0.500799 0.000108 0.003852 Li\n0.164593 0.662104 0.670001 Li\n0.837610 0.823779 0.326200 Li\n0.498230 0.503702 0.002729 Li\n0.834815 0.338129 0.326528 Li\n0.163296 0.173844 0.671070 Li\n0.000973 0.500753 0.999663 Li\n0.001443 0.999480 0.001729 Mn\n0.671905 0.166276 0.669014 Mn\n0.674091 0.659821 0.667020 Mn\n0.324912 0.341235 0.332176 Mn\n0.327397 0.834402 0.331097 Co\n0.244983 0.241436 0.018863 O\n0.927323 0.905331 0.683689 O\n0.553873 0.085833 0.345770 O\n0.232297 0.778357 0.020489 O\n0.585147 0.573168 0.345698 O\n0.891368 0.410733 0.664337 O\n0.755678 0.757715 0.981959 O\n0.411498 0.425060 0.653420 O\n0.113165 0.590689 0.332755 O\n0.769585 0.220368 0.985384 O\n0.076319 0.097144 0.317782 O\n0.438699 0.910534 0.648775 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.954563940908926,
"density_atomic": 0.1100706545389437,
"volume": 218.04176690444453,
"volume_molar": 5.4711592160736435,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.73759025,
"energy_per_atom": -6.905732927083334,
"energy_above_hull": null,
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"energy_uncorrected": -149.18359025,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 16.0001875,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.347000Z",
"spacegroup": 1
},
{
"id": "mp-1080265",
"created_at": "2022-09-04T14:39:05.793581Z",
"structure_string": "Ce3 Se6\n1.0\n4.057141 -7.027174 0.000000\n4.057141 7.027174 0.000000\n0.000000 0.000000 8.436862\nCe Se\n3 6\ndirect\n0.455092 0.000000 0.833333 Ce\n0.544908 0.544908 0.500000 Ce\n0.000000 0.455092 0.166667 Ce\n0.107291 0.713131 0.926331 Se\n0.605840 0.892709 0.592997 Se\n0.286869 0.394160 0.259664 Se\n0.892709 0.605840 0.407003 Se\n0.713131 0.107291 0.073669 Se\n0.394160 0.286869 0.740336 Se\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 3.086223177979386,
"density_atomic": 0.018708146399417386,
"volume": 481.07384921256977,
"volume_molar": 32.18993817681233,
"formula_full": "Ce3 Se6",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -51.54297439,
"energy_per_atom": -5.726997154444444,
"energy_above_hull": null,
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"energy_uncorrected": -48.71097439,
"band_gap": 0.9642,
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"total_magnetization": 2.37e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.193000Z",
"spacegroup": 152
},
{
"id": "mp-753303",
"created_at": "2022-09-04T14:39:05.796768Z",
"structure_string": "Mg22 Mn4 O26\n1.0\n4.302114 -2.148576 -2.148576\n-2.151056 12.925161 -15.073737\n4.302114 2.148576 2.148576\nMg Mn O\n22 4 26\ndirect\n0.500000 0.307692 0.653846 Mg\n0.000000 0.307692 0.153846 Mg\n0.500000 0.156039 0.578019 Mg\n0.000000 0.156039 0.078019 Mg\n0.500000 0.459346 0.729673 Mg\n0.000000 0.459346 0.229673 Mg\n0.500000 0.770635 0.885318 Mg\n0.000000 0.770635 0.385318 Mg\n0.500000 0.844750 0.422375 Mg\n0.000000 0.844750 0.922375 Mg\n0.500000 0.921744 0.960871 Mg\n0.000000 0.921744 0.460871 Mg\n0.500000 0.693641 0.346821 Mg\n0.000000 0.693641 0.846821 Mg\n0.500000 0.231508 0.115754 Mg\n0.000000 0.231508 0.615754 Mg\n0.500000 0.383877 0.191938 Mg\n0.000000 0.383877 0.691938 Mg\n0.500000 0.079156 0.039578 Mg\n0.000000 0.079156 0.539578 Mg\n0.500000 0.536229 0.268114 Mg\n0.000000 0.536229 0.768114 Mg\n0.000000 0.615218 0.307609 Mn\n0.500000 0.000166 0.500083 Mn\n0.500000 0.615218 0.807609 Mn\n0.000000 0.000166 0.000083 Mn\n0.750000 0.307692 0.903846 O\n0.250000 0.307692 0.403846 O\n0.250000 0.082228 0.791114 O\n0.750000 0.082228 0.291114 O\n0.250000 0.533157 0.016578 O\n0.750000 0.533157 0.516578 O\n0.250000 0.383482 0.941740 O\n0.750000 0.383482 0.441740 O\n0.250000 0.231903 0.865952 O\n0.750000 0.231903 0.365952 O\n0.250000 0.697169 0.098584 O\n0.750000 0.697169 0.598584 O\n0.750000 0.918216 0.209109 O\n0.250000 0.918216 0.709109 O\n0.250000 0.846501 0.173251 O\n0.750000 0.846501 0.673251 O\n0.750000 0.768883 0.134442 O\n0.250000 0.768883 0.634442 O\n0.750000 0.460393 0.980197 O\n0.250000 0.460393 0.480197 O\n0.750000 0.154992 0.827495 O\n0.250000 0.154992 0.327495 O\n0.750000 0.615025 0.057513 O\n0.250000 0.615025 0.557513 O\n0.750000 0.000360 0.750179 O\n0.250000 0.000360 0.250179 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 3.7548891949144627,
"density_atomic": 0.10046152695368656,
"volume": 517.6110853259512,
"volume_molar": 5.994474643787016,
"formula_full": "Mg22 Mn4 O26",
"formula_reduced": "Mg11Mn2O13",
"formula_anonymous": "A2B11C13",
"energy": -350.12207695,
"energy_per_atom": -6.733116864423077,
"energy_above_hull": null,
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"energy_uncorrected": -325.58807695,
"band_gap": 1.9335000000000004,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:29.467000Z",
"spacegroup": 71
},
{
"id": "mp-1235587",
"created_at": "2022-09-04T14:39:05.873188Z",
"structure_string": "Li1 Ni9 O13\n1.0\n2.886867 0.000889 -0.001081\n-1.441911 4.833939 -0.772411\n-0.005717 -0.076353 16.109197\nLi Ni O\n1 9 13\ndirect\n0.792037 0.586247 0.770680 Li\n0.498983 0.997412 0.497197 Ni\n0.647131 0.295508 0.049229 Ni\n0.353445 0.707554 0.961489 Ni\n0.747706 0.494674 0.411257 Ni\n0.252306 0.504222 0.579849 Ni\n0.937946 0.875595 0.125759 Ni\n0.066009 0.133257 0.876221 Ni\n0.993761 0.986707 0.332335 Ni\n0.011050 0.022705 0.666683 Ni\n0.997096 0.994595 0.013393 O\n0.876290 0.751250 0.227098 O\n0.137614 0.274835 0.771578 O\n0.297456 0.598140 0.076242 O\n0.701286 0.403615 0.933181 O\n0.566274 0.131568 0.153087 O\n0.427434 0.855894 0.857540 O\n0.609837 0.220226 0.308631 O\n0.384550 0.768983 0.685524 O\n0.383989 0.766829 0.381360 O\n0.617699 0.235531 0.611205 O\n0.125206 0.249887 0.455666 O\n0.866565 0.732263 0.529797 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 5.493220754421107,
"density_atomic": 0.10238006483370585,
"volume": 224.65311032336714,
"volume_molar": 5.8821419675614175,
"formula_full": "Li1 Ni9 O13",
"formula_reduced": "LiNi9O13",
"formula_anonymous": "AB9C13",
"energy": -140.56199069000002,
"energy_per_atom": -6.111390899565218,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:30.218000Z",
"spacegroup": 8
},
{
"id": "mp-23883",
"created_at": "2022-09-04T14:39:05.877594Z",
"structure_string": "Be16 B8 H8 O32\n1.0\n4.458601 0.000000 0.000000\n0.000000 9.891237 0.000000\n0.000000 0.000000 12.232268\nBe B H O\n16 8 8 32\ndirect\n0.275997 0.237635 0.068348 Be\n0.775997 0.262365 0.931652 Be\n0.724003 0.737635 0.431652 Be\n0.759453 0.002841 0.311003 Be\n0.724003 0.762365 0.931652 Be\n0.224003 0.737635 0.068348 Be\n0.275997 0.262365 0.568348 Be\n0.775997 0.237635 0.431652 Be\n0.259453 0.497159 0.688997 Be\n0.240547 0.502841 0.188997 Be\n0.740547 0.997159 0.811003 Be\n0.240547 0.997159 0.688997 Be\n0.740547 0.502841 0.311003 Be\n0.759453 0.497159 0.811003 Be\n0.224003 0.762365 0.568348 Be\n0.259453 0.002841 0.188997 Be\n0.272220 0.107336 0.392589 B\n0.772220 0.107336 0.107411 B\n0.272220 0.392664 0.892589 B\n0.227780 0.607336 0.392589 B\n0.727780 0.892664 0.607411 B\n0.227780 0.892664 0.892589 B\n0.727780 0.607336 0.107411 B\n0.772220 0.392664 0.607411 B\n0.961805 0.316831 0.276544 H\n0.961805 0.183169 0.776544 H\n0.538195 0.816831 0.276544 H\n0.038195 0.683169 0.723456 H\n0.538195 0.683169 0.776544 H\n0.038195 0.816831 0.223456 H\n0.461805 0.183169 0.723456 H\n0.461805 0.316831 0.223456 H\n0.617540 0.037661 0.187447 O\n0.581388 0.397865 0.896247 O\n0.918612 0.602135 0.396247 O\n0.418612 0.897865 0.603753 O\n0.918612 0.897865 0.896247 O\n0.418612 0.602135 0.103753 O\n0.081388 0.397865 0.603753 O\n0.581388 0.102135 0.396247 O\n0.616581 0.188338 0.035084 O\n0.116581 0.311662 0.964916 O\n0.383419 0.688338 0.464916 O\n0.883419 0.811662 0.535084 O\n0.081388 0.102135 0.103753 O\n0.883419 0.688338 0.035084 O\n0.616581 0.311662 0.535084 O\n0.116581 0.188338 0.464916 O\n0.383419 0.811662 0.964916 O\n0.793483 0.159841 0.825403 O\n0.706517 0.840159 0.325403 O\n0.206517 0.659841 0.674597 O\n0.706517 0.659841 0.825403 O\n0.206517 0.840159 0.174597 O\n0.293483 0.159841 0.674597 O\n0.793483 0.340159 0.325403 O\n0.117540 0.037661 0.312553 O\n0.617540 0.462339 0.687447 O\n0.882460 0.537661 0.187447 O\n0.382460 0.962339 0.812553 O\n0.882460 0.962339 0.687447 O\n0.382460 0.537661 0.312553 O\n0.117540 0.462339 0.812553 O\n0.293483 0.340159 0.174597 O\n",
"nsites": 64,
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"elements": [
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"B",
"H",
"O"
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"density": 2.3108675955073466,
"density_atomic": 0.11863798705670768,
"volume": 539.4562196120935,
"volume_molar": 5.076064513064843,
"formula_full": "Be16 B8 H8 O32",
"formula_reduced": "Be2BHO4",
"formula_anonymous": "ABC2D4",
"energy": -472.83924539,
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}