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{
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"results": [
{
"id": "mp-1190236",
"created_at": "2022-09-04T14:39:39.752569Z",
"structure_string": "La4 Ir14\n1.0\n13.269116 -2.714713 0.000000\n13.269116 2.714713 0.000000\n12.713716 0.000000 4.669104\nLa Ir\n4 14\ndirect\n0.949333 0.949333 0.949333 La\n0.050667 0.050667 0.050667 La\n0.852522 0.852522 0.852522 La\n0.147478 0.147478 0.147478 La\n0.500000 0.500000 0.500000 Ir\n0.722038 0.722038 0.722038 Ir\n0.277962 0.277962 0.277962 Ir\n0.612046 0.612046 0.612046 Ir\n0.387954 0.387954 0.387954 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.500000 Ir\n0.500000 0.000000 0.500000 Ir\n0.392726 0.888672 0.392726 Ir\n0.392726 0.392726 0.888672 Ir\n0.888672 0.392726 0.392726 Ir\n0.607274 0.111328 0.607274 Ir\n0.607274 0.607274 0.111328 Ir\n0.111328 0.607274 0.607274 Ir\n",
"nsites": 18,
"nelements": 2,
"elements": [
"La",
"Ir"
],
"chemical_system": "Ir-La",
"density": 16.027154930944686,
"density_atomic": 0.0535109977142714,
"volume": 336.37945037229974,
"volume_molar": 11.254024438407908,
"formula_full": "La4 Ir14",
"formula_reduced": "La2Ir7",
"formula_anonymous": "A2B7",
"energy": -151.97843635000004,
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"updated_at": "2021-11-28T01:34:24.421000Z",
"spacegroup": 166
},
{
"id": "mp-1209290",
"created_at": "2022-09-04T14:39:13.330442Z",
"structure_string": "Sm18 C18 O72\n1.0\n6.210629 -10.757125 0.000000\n6.210629 10.757125 0.000000\n0.000000 0.000000 9.827611\nSm C O\n18 18 72\ndirect\n0.556912 0.102987 0.248079 Sm\n0.897013 0.453925 0.248079 Sm\n0.556912 0.102987 0.751921 Sm\n0.546075 0.443088 0.248079 Sm\n0.897013 0.453925 0.751921 Sm\n0.546075 0.443088 0.751921 Sm\n0.229506 0.113391 0.257546 Sm\n0.886609 0.116116 0.257546 Sm\n0.229506 0.113391 0.742454 Sm\n0.883884 0.770494 0.257546 Sm\n0.886609 0.116116 0.742454 Sm\n0.883884 0.770494 0.742454 Sm\n0.213974 0.433713 0.246707 Sm\n0.566287 0.780261 0.246707 Sm\n0.213974 0.433713 0.753293 Sm\n0.219739 0.786026 0.246707 Sm\n0.566287 0.780261 0.753293 Sm\n0.219739 0.786026 0.753293 Sm\n0.353635 0.491017 0.500000 C\n0.508983 0.862618 0.500000 C\n0.137382 0.646365 0.500000 C\n0.475111 0.169227 0.000000 C\n0.830773 0.305884 0.000000 C\n0.694116 0.524889 0.000000 C\n0.089978 0.202709 0.500000 C\n0.797291 0.887269 0.500000 C\n0.112731 0.910022 0.500000 C\n0.137127 0.504383 0.000000 C\n0.495617 0.632744 0.000000 C\n0.367256 0.862873 0.000000 C\n0.020448 0.193858 0.000000 C\n0.806142 0.826590 0.000000 C\n0.173410 0.979552 0.000000 C\n0.467182 0.301482 0.500000 C\n0.698518 0.165700 0.500000 C\n0.834300 0.532818 0.500000 C\n0.574780 0.159359 0.000000 O\n0.840641 0.415421 0.000000 O\n0.584579 0.425220 0.000000 O\n0.245179 0.483711 0.500000 O\n0.516289 0.761469 0.500000 O\n0.238531 0.754821 0.500000 O\n0.417952 0.251542 0.384686 O\n0.748458 0.166409 0.384686 O\n0.417952 0.251542 0.615314 O\n0.833591 0.582048 0.384686 O\n0.748458 0.166409 0.615314 O\n0.833591 0.582048 0.615314 O\n0.148922 0.232467 0.384914 O\n0.767533 0.916455 0.384914 O\n0.148922 0.232467 0.615086 O\n0.083545 0.851078 0.384914 O\n0.767533 0.916455 0.615086 O\n0.083545 0.851078 0.615086 O\n0.000000 0.000000 0.247272 O\n0.000000 0.000000 0.752728 O\n0.998010 0.338443 0.309145 O\n0.661557 0.659566 0.309145 O\n0.998010 0.338443 0.690855 O\n0.340434 0.001990 0.309145 O\n0.661557 0.659566 0.690855 O\n0.340434 0.001990 0.690855 O\n0.089947 0.507335 0.115904 O\n0.492665 0.582612 0.115904 O\n0.089947 0.507335 0.884096 O\n0.417388 0.910053 0.115904 O\n0.492665 0.582612 0.884096 O\n0.417388 0.910053 0.884096 O\n0.070172 0.243957 0.115429 O\n0.756043 0.826215 0.115429 O\n0.070172 0.243957 0.884571 O\n0.173785 0.929828 0.115429 O\n0.756043 0.826215 0.884571 O\n0.173785 0.929828 0.884571 O\n0.427625 0.171524 0.116304 O\n0.828476 0.256101 0.116304 O\n0.427625 0.171524 0.883696 O\n0.743899 0.572375 0.116304 O\n0.828476 0.256101 0.883696 O\n0.743899 0.572375 0.883696 O\n0.591301 0.159599 0.500000 O\n0.840401 0.431702 0.500000 O\n0.568298 0.408699 0.500000 O\n0.235899 0.493062 0.000000 O\n0.506938 0.742837 0.000000 O\n0.257163 0.764101 0.000000 O\n0.172689 0.030331 0.500000 O\n0.969669 0.142358 0.500000 O\n0.857642 0.827311 0.500000 O\n0.325827 0.328159 0.192523 O\n0.671841 0.997669 0.192523 O\n0.325827 0.328159 0.807477 O\n0.002331 0.674173 0.192523 O\n0.671841 0.997669 0.807477 O\n0.002331 0.674173 0.807477 O\n0.177457 0.085752 0.000000 O\n0.914248 0.091705 0.000000 O\n0.908295 0.822543 0.000000 O\n0.333333 0.666667 0.250653 O\n0.333333 0.666667 0.749347 O\n0.089376 0.596417 0.384245 O\n0.403583 0.492958 0.384245 O\n0.089376 0.596417 0.615755 O\n0.507042 0.910624 0.384245 O\n0.403583 0.492958 0.615755 O\n0.507042 0.910624 0.615755 O\n0.666667 0.333333 0.254157 O\n0.666667 0.333333 0.745843 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Sm",
"C",
"O"
],
"chemical_system": "C-O-Sm",
"density": 5.152612187170232,
"density_atomic": 0.08224585125272528,
"volume": 1313.1361443161102,
"volume_molar": 7.322121016773416,
"formula_full": "Sm18 C18 O72",
"formula_reduced": "SmCO4",
"formula_anonymous": "ABC4",
"energy": -877.4207393400001,
"energy_per_atom": -8.124266105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -827.95673934,
"band_gap": 0.173,
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"is_magnetic": true,
"total_magnetization": 17.9758727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.421000Z",
"spacegroup": 174
},
{
"id": "mp-779662",
"created_at": "2022-09-04T14:39:44.262499Z",
"structure_string": "Zr10 Sn6 O2\n1.0\n4.248528 -7.358666 0.000000\n4.248528 7.358666 0.000000\n0.000000 0.000000 5.793854\nZr Sn O\n10 6 2\ndirect\n0.000000 0.770801 0.750000 Zr\n0.000000 0.229199 0.250000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.229199 0.229199 0.750000 Zr\n0.229199 0.000000 0.250000 Zr\n0.770801 0.770801 0.250000 Zr\n0.666667 0.333333 0.000000 Zr\n0.666667 0.333333 0.500000 Zr\n0.770801 0.000000 0.750000 Zr\n0.000000 0.597419 0.250000 Sn\n0.000000 0.402581 0.750000 Sn\n0.402581 0.402581 0.250000 Sn\n0.597419 0.597419 0.750000 Sn\n0.402581 0.000000 0.750000 Sn\n0.597419 0.000000 0.250000 Sn\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Sn",
"O"
],
"chemical_system": "O-Sn-Zr",
"density": 7.592854961682973,
"density_atomic": 0.049686383387405816,
"volume": 362.27229218221834,
"volume_molar": 12.120304094273147,
"formula_full": "Zr10 Sn6 O2",
"formula_reduced": "Zr5Sn3O",
"formula_anonymous": "AB3C5",
"energy": -139.51052903,
"energy_per_atom": -7.75058494611111,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:24.423000Z",
"spacegroup": 193
},
{
"id": "mp-1247600",
"created_at": "2022-09-04T14:39:14.217074Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O80\n1.0\n11.266342 -0.055967 -0.134415\n-0.074236 15.516183 -0.017851\n-0.130737 -0.005669 11.387594\nSr Ca Ti Mn O\n4 28 12 20 80\ndirect\n0.984928 0.123873 0.530743 Sr\n0.519899 0.379577 0.991850 Sr\n0.247907 0.385149 0.261762 Sr\n0.230279 0.120275 0.224525 Sr\n0.974858 0.122235 0.027578 Ca\n0.979533 0.620842 0.535077 Ca\n0.979997 0.622201 0.016941 Ca\n0.548093 0.125537 0.478120 Ca\n0.546964 0.124414 0.978393 Ca\n0.546778 0.627501 0.478943 Ca\n0.556303 0.624444 0.977735 Ca\n0.513154 0.373316 0.490996 Ca\n0.527764 0.868274 0.982392 Ca\n0.518561 0.872027 0.477911 Ca\n0.953774 0.384441 0.013409 Ca\n0.950885 0.388121 0.515497 Ca\n0.953139 0.878967 0.008617 Ca\n0.951529 0.879383 0.509303 Ca\n0.245299 0.395310 0.713848 Ca\n0.246057 0.886429 0.274214 Ca\n0.244101 0.889474 0.754290 Ca\n0.735849 0.383274 0.262755 Ca\n0.741534 0.380798 0.767409 Ca\n0.735869 0.859449 0.248156 Ca\n0.731572 0.861097 0.748656 Ca\n0.232765 0.116336 0.743279 Ca\n0.231148 0.620808 0.219740 Ca\n0.215728 0.615211 0.733249 Ca\n0.754742 0.124724 0.249207 Ca\n0.755258 0.126436 0.751142 Ca\n0.773891 0.617792 0.250827 Ca\n0.769099 0.615791 0.751529 Ca\n0.981139 0.993940 0.265930 Ti\n0.980839 0.994962 0.768047 Ti\n-0.000180 0.500846 0.269871 Ti\n0.241529 0.966471 0.022717 Ti\n0.236734 0.978692 0.521222 Ti\n0.241692 0.473819 0.013143 Ti\n0.261234 0.248393 0.939995 Ti\n0.267828 0.234123 0.456744 Ti\n0.264555 0.738097 0.943881 Ti\n0.987471 0.255657 0.279282 Ti\n0.997109 0.257011 0.782494 Ti\n0.005172 0.752086 0.277564 Ti\n0.991312 0.495568 0.758522 Mn\n0.503337 0.989486 0.224723 Mn\n0.500144 0.990960 0.728179 Mn\n0.503375 0.506829 0.237742 Mn\n0.491354 0.494808 0.726017 Mn\n0.226941 0.525351 0.504893 Mn\n0.743121 0.000219 0.992620 Mn\n0.740164 0.000055 0.493727 Mn\n0.753493 0.503557 0.003618 Mn\n0.740281 0.502805 0.503702 Mn\n0.275455 0.733067 0.444508 Mn\n0.747119 0.250103 0.007280 Mn\n0.742953 0.251254 0.506081 Mn\n0.754582 0.748813 0.997835 Mn\n0.751624 0.749795 0.500880 Mn\n0.992350 0.755562 0.770210 Mn\n0.506077 0.253485 0.253577 Mn\n0.500896 0.254652 0.751774 Mn\n0.509334 0.741495 0.247049 Mn\n0.495997 0.746532 0.748276 Mn\n0.571226 0.246040 0.093483 O\n0.570441 0.251960 0.591916 O\n0.601172 0.756459 0.093769 O\n0.553914 0.753712 0.583474 O\n0.389597 0.186789 0.369192 O\n0.385828 0.189095 0.875916 O\n0.399716 0.659717 0.338828 O\n0.393664 0.683773 0.883548 O\n0.910152 0.244541 0.411732 O\n0.919179 0.238215 0.915330 O\n0.933965 0.738502 0.415728 O\n0.909423 0.744156 0.925418 O\n0.160924 0.246236 0.330253 O\n0.176222 0.258506 0.800491 O\n0.175337 0.752111 0.287153 O\n0.182533 0.752637 0.806658 O\n0.655674 0.230575 0.346326 O\n0.655426 0.236820 0.844780 O\n0.665168 0.727151 0.348142 O\n0.652687 0.723501 0.838747 O\n0.874445 0.271192 0.159638 O\n0.890029 0.265143 0.657691 O\n0.888410 0.780349 0.166749 O\n0.857816 0.778763 0.643221 O\n0.357789 0.521601 0.111807 O\n0.346414 0.520213 0.641611 O\n0.353647 0.016168 0.119402 O\n0.346663 0.019102 0.633027 O\n0.869882 0.480351 0.163660 O\n0.838637 0.477304 0.647862 O\n0.860551 0.971912 0.164949 O\n0.858798 0.977126 0.666448 O\n0.200147 0.013983 0.372503 O\n0.225140 0.006465 0.875927 O\n0.166411 0.513229 0.339086 O\n0.214726 0.502159 0.863451 O\n0.626093 0.031663 0.339341 O\n0.628878 0.033635 0.838416 O\n0.648351 0.525045 0.351429 O\n0.621594 0.516028 0.839460 O\n0.897224 0.011694 0.403102 O\n0.899536 0.013271 0.908279 O\n0.912724 0.516009 0.400740 O\n0.895620 0.512246 0.901585 O\n0.108067 0.475751 0.098157 O\n0.092756 0.477613 0.618510 O\n0.107793 0.975717 0.111381 O\n0.103962 0.969852 0.611829 O\n0.611725 0.500630 0.099441 O\n0.578843 0.498622 0.586434 O\n0.597759 0.987428 0.077997 O\n0.594473 0.986070 0.580507 O\n0.019240 0.375818 0.294371 O\n0.011956 0.375635 0.807461 O\n0.029935 0.883218 0.311513 O\n0.033944 0.887563 0.813942 O\n0.467451 0.381833 0.290808 O\n0.440994 0.377440 0.785805 O\n0.456745 0.867003 0.281270 O\n0.449009 0.871929 0.793606 O\n0.001532 0.122750 0.236169 O\n0.020526 0.118688 0.750702 O\n0.003798 0.627376 0.227484 O\n0.997345 0.620780 0.739192 O\n0.175234 0.181261 0.031206 O\n0.200570 0.161392 0.557540 O\n0.181672 0.665533 0.030384 O\n0.182810 0.652925 0.543274 O\n0.758874 0.121214 0.041715 O\n0.752672 0.122478 0.543313 O\n0.765869 0.627616 0.042061 O\n0.757644 0.628142 0.543587 O\n0.300675 0.340843 0.514890 O\n0.287246 0.354515 0.020679 O\n0.289243 0.867553 0.493704 O\n0.288639 0.850194 0.013873 O\n0.741460 0.379262 0.467339 O\n0.748099 0.379149 0.974397 O\n0.744276 0.873953 0.455578 O\n0.744052 0.874568 0.956894 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.692404847870864,
"density_atomic": 0.07234904401172564,
"volume": 1990.3511092235285,
"volume_molar": 8.3237323205321,
"formula_full": "Sr4 Ca28 Ti12 Mn20 O80",
"formula_reduced": "SrCa7Ti3Mn5O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1158.42475697,
"energy_per_atom": -8.044616367847222,
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"energy_uncorrected": -1070.10475697,
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"total_magnetization": 91.9999971,
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"updated_at": "2021-11-28T01:34:24.425000Z",
"spacegroup": 1
},
{
"id": "mp-1224805",
"created_at": "2022-09-04T14:39:33.043616Z",
"structure_string": "Ga3 Co4 Ge1\n1.0\n3.267438 -3.306209 0.000000\n3.267438 3.306209 0.000000\n-0.078004 0.000000 4.647697\nGa Co Ge\n3 4 1\ndirect\n0.342444 0.160461 0.653469 Ga\n0.160461 0.653469 0.342444 Ga\n0.653469 0.342444 0.160461 Ga\n0.136416 0.136416 0.136416 Co\n0.644490 0.861314 0.360758 Co\n0.861314 0.360758 0.644490 Co\n0.360758 0.644490 0.861314 Co\n0.840648 0.840648 0.840648 Ge\n",
"nsites": 8,
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"elements": [
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"Co",
"Ge"
],
"chemical_system": "Co-Ga-Ge",
"density": 8.558330436931286,
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"volume": 100.41658833119936,
"volume_molar": 7.559035369618201,
"formula_full": "Ga3 Co4 Ge1",
"formula_reduced": "Ga3Co4Ge",
"formula_anonymous": "AB3C4",
"energy": -43.96421779,
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"updated_at": "2021-11-28T01:34:24.427000Z",
"spacegroup": 146
},
{
"id": "mp-1609",
"created_at": "2022-09-04T14:39:38.105062Z",
"structure_string": "Cr6 Ir2\n1.0\n4.649853 0.000000 0.000000\n0.000000 4.649853 0.000000\n0.000000 0.000000 4.649853\nCr Ir\n6 2\ndirect\n0.250000 0.000000 0.500000 Cr\n0.750000 0.000000 0.500000 Cr\n0.000000 0.500000 0.250000 Cr\n0.000000 0.500000 0.750000 Cr\n0.500000 0.750000 0.000000 Cr\n0.500000 0.250000 0.000000 Cr\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 8,
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"elements": [
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],
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"volume": 100.53508977894239,
"volume_molar": 7.567955774600355,
"formula_full": "Cr6 Ir2",
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"formula_anonymous": "AB3",
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"spacegroup": 223
},
{
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{
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{
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}