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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density_atomic&page=121",
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"results": [
{
"id": "mp-768647",
"created_at": "2022-09-04T14:43:17.386884Z",
"structure_string": "Li16 Mn4 Cr4 O24\n1.0\n-5.043429 0.000000 0.000000\n-0.036203 -8.659857 0.000000\n0.895202 1.388498 9.613357\nLi Mn Cr O\n16 4 4 24\ndirect\n0.996548 0.167376 0.498747 Li\n0.874733 0.376213 0.749723 Li\n0.750139 0.250043 0.000621 Li\n0.740712 0.920478 0.999600 Li\n0.755127 0.579968 0.000198 Li\n0.623844 0.122688 0.249962 Li\n0.502678 0.331951 0.500566 Li\n0.499924 0.000367 0.500084 Li\n0.492074 0.667845 0.499377 Li\n0.374135 0.875257 0.750246 Li\n0.253738 0.750778 0.999190 Li\n0.242819 0.420679 0.000106 Li\n0.258146 0.078584 0.999861 Li\n0.123788 0.622861 0.250088 Li\n0.005949 0.831220 0.500944 Li\n0.003452 0.501361 0.499773 Li\n0.625387 0.791854 0.250368 Mn\n0.373265 0.542727 0.750191 Mn\n0.376133 0.207687 0.749847 Mn\n0.125676 0.291385 0.249795 Mn\n0.872136 0.704926 0.748471 Cr\n0.877657 0.045099 0.751604 Cr\n0.622452 0.455280 0.249811 Cr\n0.122872 0.955122 0.249699 Cr\n0.966512 0.107050 0.137808 O\n0.927314 0.787093 0.138809 O\n0.931915 0.427011 0.134235 O\n0.817555 0.964440 0.363132 O\n0.824067 0.325126 0.363407 O\n0.785902 0.643875 0.362621 O\n0.718198 0.856443 0.638357 O\n0.677753 0.535327 0.638775 O\n0.677572 0.175579 0.637226 O\n0.466642 0.606796 0.138160 O\n0.566839 0.712642 0.862352 O\n0.568112 0.074164 0.865770 O\n0.431902 0.926830 0.134651 O\n0.426722 0.287112 0.138620 O\n0.538026 0.392841 0.861757 O\n0.324129 0.824978 0.363232 O\n0.317629 0.464284 0.362883 O\n0.286156 0.144051 0.362030 O\n0.210538 0.356468 0.638510 O\n0.181603 0.676593 0.634728 O\n0.184045 0.036580 0.637324 O\n0.072633 0.574591 0.862861 O\n0.071980 0.214136 0.860830 O\n0.032873 0.894243 0.863055 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.649511291655034,
"density_atomic": 0.1143219266557921,
"volume": 419.8669616942472,
"volume_molar": 5.267704049575594,
"formula_full": "Li16 Mn4 Cr4 O24",
"formula_reduced": "Li4MnCrO6",
"formula_anonymous": "ABC4D6",
"energy": -330.37177273000003,
"energy_per_atom": -6.882745265208334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.21577273,
"band_gap": 0.7532000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.374000Z",
"spacegroup": 1
},
{
"id": "mp-643071",
"created_at": "2022-09-04T14:46:22.177070Z",
"structure_string": "Yb4 Mg4 Fe3 H22\n1.0\n6.608886 0.000000 0.000000\n0.000000 6.608886 0.000000\n0.000000 0.000000 6.608886\nYb Mg Fe H\n4 4 3 22\ndirect\n0.289642 0.289642 0.710358 Yb\n0.289642 0.710358 0.289642 Yb\n0.710358 0.289642 0.289642 Yb\n0.710358 0.710358 0.710358 Yb\n0.786297 0.786297 0.213703 Mg\n0.786297 0.213703 0.786297 Mg\n0.213703 0.786297 0.786297 Mg\n0.213703 0.213703 0.213703 Mg\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.239401 H\n0.500000 0.760599 0.000000 H\n0.760599 0.000000 0.500000 H\n0.000000 0.760599 0.500000 H\n0.500000 0.000000 0.239401 H\n0.760599 0.500000 0.000000 H\n0.000000 0.500000 0.760599 H\n0.500000 0.239401 0.000000 H\n0.000000 0.239401 0.500000 H\n0.500000 0.000000 0.760599 H\n0.239401 0.000000 0.500000 H\n0.239401 0.500000 0.000000 H\n0.000000 0.000000 0.261305 H\n0.000000 0.738695 0.000000 H\n0.738695 0.000000 0.000000 H\n0.000000 0.000000 0.738695 H\n0.000000 0.261305 0.000000 H\n0.261305 0.000000 0.000000 H\n0.625774 0.625774 0.374226 H\n0.625774 0.374226 0.625774 H\n0.374226 0.625774 0.625774 H\n0.374226 0.374226 0.374226 H\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Yb",
"Mg",
"Fe",
"H"
],
"chemical_system": "Fe-H-Mg-Yb",
"density": 5.6323130933999686,
"density_atomic": 0.11432182746842118,
"volume": 288.65878660936824,
"volume_molar": 5.26770861991642,
"formula_full": "Yb4 Mg4 Fe3 H22",
"formula_reduced": "Yb4Mg4Fe3H22",
"formula_anonymous": "A3B4C4D22",
"energy": -131.39536439,
"energy_per_atom": -3.9816777087878785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.45736439,
"band_gap": 1.4719,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006111,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.985000Z",
"spacegroup": 215
},
{
"id": "mp-1314680",
"created_at": "2022-09-04T14:45:07.327005Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n2.802314 0.094355 0.694159\n-0.881076 9.887896 1.863299\n-2.444002 -0.146741 9.453802\nLi Mn Co O\n10 4 2 16\ndirect\n0.500002 0.750002 0.000000 Li\n0.000000 0.749997 0.500001 Li\n0.997085 0.124958 0.254861 Li\n0.503949 0.125130 0.751386 Li\n0.496051 0.374871 0.248613 Li\n0.002918 0.375039 0.745140 Li\n0.993526 0.640405 0.246062 Li\n0.490999 0.639586 0.746046 Li\n0.509005 0.860417 0.253956 Li\n0.006477 0.859597 0.753937 Li\n0.498361 0.994674 0.505506 Mn\n0.501633 0.505317 0.494494 Mn\n0.006465 0.989732 0.006549 Mn\n0.993521 0.510284 0.993440 Mn\n0.000000 0.249997 0.500000 Co\n0.500002 0.250002 0.000000 Co\n0.510815 0.058754 0.113732 O\n0.002592 0.068707 0.609324 O\n0.997407 0.431287 0.390678 O\n0.489186 0.441250 0.886268 O\n0.978110 0.315045 0.112770 O\n0.504862 0.311716 0.606973 O\n0.495138 0.188277 0.393027 O\n0.021894 0.184960 0.887230 O\n0.497719 0.553185 0.108074 O\n0.006631 0.550581 0.607801 O\n0.993367 0.949414 0.392201 O\n0.502281 0.946819 0.891926 O\n0.004148 0.826717 0.120866 O\n0.500595 0.831099 0.620628 O\n0.499406 0.668896 0.379374 O\n0.995856 0.673286 0.879136 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9328382654778697,
"density_atomic": 0.1143091547040674,
"volume": 279.9425827515227,
"volume_molar": 5.268292618898807,
"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -213.79116724,
"energy_per_atom": -6.68097397625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.85116724,
"band_gap": 0.4660999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.498000Z",
"spacegroup": 2
},
{
"id": "mp-1177917",
"created_at": "2022-09-04T14:40:58.313301Z",
"structure_string": "Li32 Mn11 Cr5 O48\n1.0\n4.340028 2.516356 0.000000\n-4.340028 2.516356 0.000000\n0.000000 1.423591 38.451600\nLi Mn Cr O\n32 11 5 48\ndirect\n0.911785 0.464031 0.937456 Li\n0.000087 0.873942 0.687363 Li\n0.932785 0.809439 0.875046 Li\n0.871424 0.749705 0.062404 Li\n0.815037 0.684888 0.249992 Li\n0.749981 0.623711 0.437449 Li\n0.687445 0.562592 0.625002 Li\n0.960186 0.160036 0.812420 Li\n0.627896 0.503117 0.812492 Li\n0.839964 0.039814 0.187580 Li\n0.710531 0.909155 0.562487 Li\n0.562578 0.437422 0.000000 Li\n0.496883 0.372104 0.187508 Li\n0.588172 0.783274 0.937764 Li\n0.460624 0.659166 0.312581 Li\n0.787363 0.341009 0.312737 Li\n0.658991 0.212637 0.687263 Li\n0.340834 0.539376 0.687419 Li\n0.216726 0.411828 0.062236 Li\n0.535969 0.088215 0.062544 Li\n0.409091 0.962780 0.437354 Li\n0.437408 0.312555 0.374998 Li\n0.286839 0.837323 0.812587 Li\n0.162677 0.713161 0.187413 Li\n0.376289 0.250019 0.562551 Li\n0.037220 0.590909 0.562646 Li\n0.315112 0.184963 0.750008 Li\n0.250295 0.128576 0.937596 Li\n0.190561 0.067215 0.124954 Li\n0.126058 0.999913 0.312637 Li\n0.065101 0.934899 0.500000 Li\n0.090845 0.289469 0.437513 Li\n0.895182 0.104818 0.000000 Mn\n0.770440 0.979525 0.374983 Mn\n0.645027 0.855032 0.750025 Mn\n0.520833 0.729063 0.125031 Mn\n0.394989 0.605011 0.500000 Mn\n0.270937 0.479167 0.874969 Mn\n0.354693 0.895333 0.625017 Mn\n0.229393 0.770607 0.000000 Mn\n0.104667 0.645307 0.374983 Mn\n0.144968 0.354973 0.249975 Mn\n0.020475 0.229560 0.625017 Mn\n0.982749 0.517275 0.750013 Cr\n0.859277 0.400911 0.124973 Cr\n0.732761 0.267239 0.500000 Cr\n0.599089 0.140723 0.875027 Cr\n0.482725 0.017251 0.249987 Cr\n0.911643 0.429400 0.027968 O\n0.947694 0.464057 0.846951 O\n0.929149 0.804412 0.971542 O\n0.803903 0.679014 0.346545 O\n0.944916 0.820449 0.778422 O\n0.818674 0.690363 0.153382 O\n0.694537 0.570240 0.528447 O\n0.679892 0.555681 0.721560 O\n0.548635 0.430246 0.096091 O\n0.928888 0.163997 0.902891 O\n0.569754 0.451365 0.903909 O\n0.801205 0.038638 0.277907 O\n0.679649 0.911666 0.652892 O\n0.961362 0.198795 0.722093 O\n0.836003 0.071112 0.097109 O\n0.711708 0.948815 0.472088 O\n0.786579 0.304128 0.402982 O\n0.828201 0.344907 0.221564 O\n0.695872 0.213421 0.597018 O\n0.553941 0.786767 0.027897 O\n0.429624 0.661692 0.402889 O\n0.587515 0.813570 0.846754 O\n0.462134 0.698856 0.222161 O\n0.338308 0.570376 0.597111 O\n0.655093 0.171799 0.778436 O\n0.535943 0.052306 0.153049 O\n0.404903 0.921588 0.528417 O\n0.570600 0.088357 0.972032 O\n0.445824 0.963422 0.347017 O\n0.301144 0.537866 0.777839 O\n0.186430 0.412485 0.153246 O\n0.213233 0.446059 0.972103 O\n0.289780 0.806254 0.902845 O\n0.155208 0.671907 0.278393 O\n0.036578 0.554176 0.652983 O\n0.328093 0.844792 0.721607 O\n0.193746 0.710220 0.097155 O\n0.429760 0.305463 0.471553 O\n0.078412 0.595097 0.471583 O\n0.444319 0.320108 0.278440 O\n0.320986 0.196097 0.653455 O\n0.309637 0.181326 0.846618 O\n0.179551 0.055084 0.221578 O\n0.054011 0.929111 0.596555 O\n0.195588 0.070851 0.028458 O\n0.070889 0.945989 0.403445 O\n0.051185 0.288292 0.527912 O\n0.088334 0.320351 0.347108 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.666395579452499,
"density_atomic": 0.11430420500870661,
"volume": 839.8641151713327,
"volume_molar": 5.268520750869393,
"formula_full": "Li32 Mn11 Cr5 O48",
"formula_reduced": "Li32Mn11Cr5O48",
"formula_anonymous": "A5B11C32D48",
"energy": -659.3726239399999,
"energy_per_atom": -6.868464832708333,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -598.05362394,
"band_gap": 1.1768,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 43.0433675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.611000Z",
"spacegroup": 5
},
{
"id": "mp-1174375",
"created_at": "2022-09-04T14:43:17.546273Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n-4.980106 0.000000 0.000000\n0.886895 5.049472 0.000000\n-0.075983 -1.802593 -5.566456\nLi Mn Co O\n5 2 1 8\ndirect\n0.241532 0.505634 0.387306 Li\n0.757372 0.495573 0.621250 Li\n0.244898 0.493492 0.863678 Li\n0.758667 0.500598 0.127365 Li\n0.999668 0.002431 0.502310 Li\n0.999043 0.996619 0.999893 Mn\n0.499918 0.002536 0.257730 Mn\n0.492558 0.002855 0.742957 Co\n0.391294 0.243403 0.544694 O\n0.862821 0.212856 0.823217 O\n0.367499 0.215546 0.053899 O\n0.862802 0.228232 0.293216 O\n0.140496 0.779166 0.177944 O\n0.600235 0.781429 0.437947 O\n0.137363 0.771295 0.707139 O\n0.643835 0.768336 0.959455 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9326176195260536,
"density_atomic": 0.1143027415615636,
"volume": 139.97914469428872,
"volume_molar": 5.268588205083836,
"formula_full": "Li5 Mn2 Co1 O8",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -107.08058256,
"energy_per_atom": -6.69253641,
"energy_above_hull": null,
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"energy_uncorrected": -96.61058256,
"band_gap": 1.5785999999999998,
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"is_magnetic": true,
"total_magnetization": 5.9999723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.127000Z",
"spacegroup": 1
},
{
"id": "mp-1245711",
"created_at": "2022-09-04T14:39:42.129219Z",
"structure_string": "Cr16 C4 N16\n1.0\n9.382255 0.000000 0.000000\n0.000000 2.717946 0.000000\n0.000000 0.000000 12.350927\nCr C N\n16 4 16\ndirect\n0.080454 0.250000 0.179376 Cr\n0.580454 0.250000 0.320624 Cr\n0.919546 0.750000 0.820624 Cr\n0.419546 0.750000 0.679376 Cr\n0.813965 0.250000 0.072417 Cr\n0.313965 0.250000 0.427583 Cr\n0.186035 0.750000 0.927583 Cr\n0.686035 0.750000 0.572417 Cr\n0.404423 0.250000 0.863007 Cr\n0.904423 0.250000 0.636993 Cr\n0.595577 0.750000 0.136993 Cr\n0.095577 0.750000 0.363007 Cr\n0.129553 0.250000 0.731262 Cr\n0.629553 0.250000 0.768738 Cr\n0.870447 0.750000 0.268738 Cr\n0.370447 0.750000 0.231262 Cr\n0.340746 0.250000 0.022217 C\n0.840746 0.250000 0.477783 C\n0.659254 0.750000 0.977783 C\n0.159254 0.750000 0.522217 C\n0.725636 0.250000 0.216395 N\n0.225636 0.250000 0.283605 N\n0.274364 0.750000 0.783605 N\n0.774364 0.750000 0.716395 N\n0.046536 0.250000 0.871949 N\n0.546536 0.250000 0.628051 N\n0.953464 0.750000 0.128051 N\n0.453464 0.750000 0.371949 N\n0.197206 0.250000 0.043043 N\n0.697206 0.250000 0.456957 N\n0.802794 0.750000 0.956957 N\n0.302794 0.750000 0.543043 N\n0.432908 0.250000 0.111319 N\n0.932908 0.250000 0.388681 N\n0.567092 0.750000 0.888681 N\n0.067092 0.750000 0.611319 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cr",
"C",
"N"
],
"chemical_system": "C-Cr-N",
"density": 5.821099444386312,
"density_atomic": 0.11430227898492815,
"volume": 314.95435016433004,
"volume_molar": 5.2686095268442354,
"formula_full": "Cr16 C4 N16",
"formula_reduced": "Cr4CN4",
"formula_anonymous": "AB4C4",
"energy": -335.63862255000004,
"energy_per_atom": -9.323295070833334,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -329.86262255,
"band_gap": 0.0,
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"total_magnetization": 0.1216316,
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"updated_at": "2021-11-28T01:34:35.652000Z",
"spacegroup": 62
},
{
"id": "mp-768784",
"created_at": "2022-09-04T14:44:58.124250Z",
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{
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{
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"structure_string": "Ga1 H6 N2 F3\n1.0\n2.014377 5.030524 0.000000\n-2.014377 5.030524 0.000000\n0.000000 4.856123 5.180807\nGa H N F\n1 6 2 3\ndirect\n0.500000 0.500000 0.500000 Ga\n0.827564 0.827564 0.044592 H\n0.172436 0.172436 0.955408 H\n0.375110 0.967181 0.755011 H\n0.032819 0.624890 0.244989 H\n0.624890 0.032819 0.244989 H\n0.967181 0.375110 0.755011 H\n0.775561 0.775561 0.229034 N\n0.224439 0.224439 0.770966 N\n0.493153 0.493153 0.235733 F\n0.506847 0.506847 0.764267 F\n0.000000 0.000000 0.500000 F\n",
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{
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{
"id": "mp-1295190",
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"structure_string": "Li10 Mn4 Co2 O16\n1.0\n5.112471 -0.076339 0.000044\n-1.711881 4.802046 5.734511\n1.711996 -4.801170 5.733844\nLi Mn Co O\n10 4 2 16\ndirect\n0.499830 0.124485 0.124753 Li\n0.499827 0.625250 0.625510 Li\n0.496201 0.374364 0.375599 Li\n0.502860 0.874915 0.875125 Li\n0.000860 0.375240 0.874780 Li\n0.000912 0.875262 0.374719 Li\n0.500005 0.252431 0.752427 Li\n0.499232 0.756242 0.254818 Li\n0.499286 0.495127 0.993816 Li\n0.499987 0.997577 0.497565 Li\n0.994297 0.501200 0.501350 Mn\n0.994243 0.248646 0.248773 Mn\n0.005505 0.001321 0.001376 Mn\n0.005426 0.748654 0.748669 Mn\n0.999087 0.124586 0.625414 Co\n0.999042 0.624512 0.125485 Co\n0.233021 0.235338 0.015752 O\n0.233017 0.734207 0.514678 O\n0.767447 0.515674 0.735588 O\n0.767470 0.014400 0.234357 O\n0.224183 0.491081 0.258882 O\n0.236538 0.986284 0.763676 O\n0.775382 0.758641 0.991382 O\n0.762316 0.263964 0.486079 O\n0.225802 0.876679 0.117392 O\n0.209390 0.369432 0.615842 O\n0.225668 0.632588 0.873507 O\n0.209383 0.134143 0.380630 O\n0.776134 0.617290 0.376358 O\n0.790817 0.116249 0.869200 O\n0.776042 0.373472 0.132738 O\n0.790789 0.880747 0.633762 O\n",
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{
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]
}