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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=11532",
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"results": [
{
"id": "mp-8716",
"created_at": "2022-09-04T14:47:14.950634Z",
"structure_string": "K4 Mn2 Se4\n1.0\n-3.286628 3.575491 6.666737\n3.286628 -3.575491 6.666737\n3.286628 3.575491 -6.666737\nK Mn Se\n4 2 4\ndirect\n0.478893 0.145405 0.333487 K\n0.521107 0.854595 0.666513 K\n0.188082 0.354595 0.833487 K\n0.811918 0.645405 0.166513 K\n0.000000 0.250000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.090423 0.895302 0.195121 Se\n0.909577 0.104698 0.804879 Se\n0.299818 0.604698 0.695121 Se\n0.700182 0.395302 0.304879 Se\n",
"nsites": 10,
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"elements": [
"K",
"Mn",
"Se"
],
"chemical_system": "K-Mn-Se",
"density": 3.0845660460631072,
"density_atomic": 0.031911002346875515,
"volume": 313.37154161749874,
"volume_molar": 18.871675337987753,
"formula_full": "K4 Mn2 Se4",
"formula_reduced": "K2MnSe2",
"formula_anonymous": "AB2C2",
"energy": -48.02145603,
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"spacegroup": 72
},
{
"id": "mp-771196",
"created_at": "2022-09-04T14:47:14.958220Z",
"structure_string": "Li8 Mn12 Ni4 O31\n1.0\n8.309491 -0.019896 0.041794\n-0.019910 8.301803 0.022096\n0.041822 0.022123 8.311455\nLi Mn Ni O\n8 12 4 31\ndirect\n0.999797 0.002910 0.007337 Li\n0.273868 0.269286 0.220721 Li\n0.254213 0.751980 0.746425 Li\n0.494167 0.996582 0.504235 Li\n0.504205 0.500144 0.994849 Li\n0.749852 0.251980 0.749774 Li\n0.753069 0.748184 0.251620 Li\n0.994413 0.498272 0.500625 Li\n0.126912 0.625246 0.121768 Mn\n0.125327 0.377653 0.875003 Mn\n0.125526 0.123883 0.638964 Mn\n0.377308 0.871422 0.124794 Mn\n0.375474 0.620807 0.372303 Mn\n0.371962 0.374362 0.623491 Mn\n0.628960 0.876211 0.877282 Mn\n0.621753 0.123157 0.127451 Mn\n0.619606 0.371202 0.373686 Mn\n0.879005 0.628577 0.874881 Mn\n0.877495 0.876977 0.626569 Mn\n0.860810 0.122169 0.377059 Mn\n0.124820 0.858182 0.377906 Ni\n0.375092 0.125895 0.876545 Ni\n0.625629 0.625009 0.624522 Ni\n0.872570 0.374904 0.124663 Ni\n0.111420 0.894415 0.616678 O\n0.114072 0.616061 0.886750 O\n0.128685 0.153297 0.883532 O\n0.123157 0.394841 0.104585 O\n0.136734 0.361144 0.638142 O\n0.141883 0.620432 0.352190 O\n0.147067 0.858388 0.130944 O\n0.354805 0.142445 0.627523 O\n0.358230 0.376749 0.852021 O\n0.363210 0.636121 0.136023 O\n0.375946 0.606994 0.601099 O\n0.370902 0.851238 0.358052 O\n0.383475 0.386394 0.386568 O\n0.389693 0.100169 0.122923 O\n0.398920 0.874743 0.892997 O\n0.601381 0.376214 0.606231 O\n0.606534 0.602471 0.374733 O\n0.612204 0.886433 0.113505 O\n0.622651 0.353021 0.140916 O\n0.624341 0.107293 0.896392 O\n0.613117 0.139569 0.359471 O\n0.645498 0.874920 0.646825 O\n0.649564 0.643845 0.873912 O\n0.849706 0.355956 0.373502 O\n0.853002 0.125729 0.146755 O\n0.865489 0.865099 0.861885 O\n0.884721 0.890926 0.395271 O\n0.875009 0.647828 0.642723 O\n0.893374 0.112777 0.609021 O\n0.893063 0.399125 0.876514 O\n0.898081 0.624930 0.107212 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
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"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.186699205654922,
"density_atomic": 0.09593020589198786,
"volume": 573.333492705384,
"volume_molar": 6.277627264535011,
"formula_full": "Li8 Mn12 Ni4 O31",
"formula_reduced": "Li8Mn12Ni4O31",
"formula_anonymous": "A4B8C12D31",
"energy": -407.89692192,
"energy_per_atom": -7.416307671272728,
"energy_above_hull": null,
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"energy_uncorrected": -356.41992192,
"band_gap": 0.8603000000000001,
"is_gap_direct": false,
"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.692000Z",
"spacegroup": 1
},
{
"id": "mp-1094682",
"created_at": "2022-09-04T14:47:14.961691Z",
"structure_string": "Mg2 Ga4\n1.0\n2.570924 4.609752 0.000000\n-2.570924 4.609752 0.000000\n0.000000 4.316782 4.893305\nMg Ga\n2 4\ndirect\n0.102428 0.897572 0.250000 Mg\n0.897572 0.102428 0.750000 Mg\n0.235054 0.431941 0.745393 Ga\n0.568059 0.764946 0.754607 Ga\n0.431941 0.235054 0.245393 Ga\n0.764946 0.568059 0.254607 Ga\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ga-Mg",
"density": 4.688824440965244,
"density_atomic": 0.051731154238164705,
"volume": 115.98426689604955,
"volume_molar": 11.641226353223644,
"formula_full": "Mg2 Ga4",
"formula_reduced": "MgGa2",
"formula_anonymous": "AB2",
"energy": -15.82629254,
"energy_per_atom": -2.6377154233333333,
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"band_gap": 0.0,
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"total_magnetization": 0.0002527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.913000Z",
"spacegroup": 15
},
{
"id": "mp-1198048",
"created_at": "2022-09-04T14:47:14.964473Z",
"structure_string": "Li4 Cu6 Se8 O28\n1.0\n0.000000 5.064066 0.000000\n-8.185613 2.532033 -6.807423\n-8.219467 2.532033 8.078214\nLi Cu Se O\n4 6 8 28\ndirect\n0.687604 0.015886 0.124402 Li\n0.327891 0.484114 0.375598 Li\n0.312396 0.984114 0.875598 Li\n0.672109 0.515886 0.624402 Li\n0.114529 0.244068 0.029554 Cu\n0.888151 0.255932 0.470446 Cu\n0.885471 0.755932 0.970446 Cu\n0.111849 0.744068 0.529554 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.712224 0.728081 0.402844 Se\n0.343148 0.771919 0.097156 Se\n0.287776 0.271919 0.597156 Se\n0.656852 0.228081 0.902844 Se\n0.944217 0.458638 0.207068 Se\n0.109922 0.041362 0.292932 Se\n0.055783 0.541362 0.792932 Se\n0.890078 0.958638 0.707068 Se\n0.143821 0.551160 0.114582 O\n0.309562 0.948840 0.385418 O\n0.856179 0.448840 0.885418 O\n0.690438 0.051160 0.614582 O\n0.849435 0.360223 0.131579 O\n0.841237 0.139777 0.368421 O\n0.150565 0.639777 0.868421 O\n0.158763 0.860223 0.631579 O\n0.114563 0.382007 0.310833 O\n0.307403 0.117993 0.189167 O\n0.885437 0.617993 0.689167 O\n0.692597 0.882007 0.810833 O\n0.650976 0.551350 0.265793 O\n0.968120 0.948650 0.234207 O\n0.349024 0.448650 0.734207 O\n0.031880 0.051350 0.765793 O\n0.035361 0.640479 0.420322 O\n0.596162 0.859521 0.079678 O\n0.964639 0.359521 0.579678 O\n0.403838 0.140479 0.920322 O\n0.499014 0.649003 0.507856 O\n0.155873 0.850997 0.992144 O\n0.500986 0.350997 0.492144 O\n0.844127 0.149003 0.007856 O\n0.756802 0.841443 0.489657 O\n0.587902 0.658557 0.010343 O\n0.243198 0.158557 0.510343 O\n0.412098 0.341443 0.989657 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-Li-O-Se",
"density": 3.9986979372455114,
"density_atomic": 0.07440792797276524,
"volume": 618.213693799361,
"volume_molar": 8.093412790911502,
"formula_full": "Li4 Cu6 Se8 O28",
"formula_reduced": "Li2Cu3(Se2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -259.12810823,
"energy_per_atom": -5.633219744130435,
"energy_above_hull": null,
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"band_gap": 0.6886000000000001,
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"updated_at": "2021-11-28T01:38:01.702000Z",
"spacegroup": 15
},
{
"id": "mp-758296",
"created_at": "2022-09-04T14:47:15.002222Z",
"structure_string": "Li4 Co4 Si4 O14\n1.0\n4.927754 -0.000102 -0.000154\n2.463751 4.838749 -0.000294\n-0.000431 -0.001509 13.399017\nLi Co Si O\n4 4 4 14\ndirect\n0.992542 0.999909 0.999926 Li\n0.991793 0.000299 0.499886 Li\n0.989841 0.992408 0.249971 Li\n0.982380 0.007347 0.749976 Li\n0.792839 0.553623 0.918737 Co\n0.346448 0.446422 0.081268 Co\n0.792832 0.553441 0.581021 Co\n0.346310 0.446580 0.419017 Co\n0.651898 0.796293 0.137604 Si\n0.651632 0.796477 0.362446 Si\n0.448118 0.203422 0.637578 Si\n0.448162 0.203781 0.862406 Si\n0.795311 0.676822 0.249997 O\n0.471988 0.323267 0.750015 O\n0.314091 0.814133 0.123509 O\n0.313946 0.814050 0.376796 O\n0.128172 0.185963 0.876458 O\n0.128026 0.185864 0.623125 O\n0.751552 0.906804 0.873495 O\n0.751474 0.906534 0.626397 O\n0.658121 0.093341 0.373764 O\n0.658237 0.093316 0.126590 O\n0.903016 0.565392 0.061864 O\n0.902870 0.565232 0.437974 O\n0.468264 0.434563 0.562038 O\n0.468348 0.434717 0.938142 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.1175823140758445,
"density_atomic": 0.08137925722455451,
"volume": 319.49173397167647,
"volume_molar": 7.400093052438113,
"formula_full": "Li4 Co4 Si4 O14",
"formula_reduced": "Li2Co2Si2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -190.26259576,
"energy_per_atom": -7.317792144615385,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:58.798000Z",
"spacegroup": 40
},
{
"id": "mp-33056",
"created_at": "2022-09-04T14:47:15.006503Z",
"structure_string": "Rb6 C5\n1.0\n3.918567 -6.787157 0.000000\n3.918567 6.787157 0.000000\n0.000000 0.000000 7.931090\nRb C\n6 5\ndirect\n0.000000 0.618502 0.500000 Rb\n0.381498 0.381498 0.500000 Rb\n0.000000 0.361731 0.000000 Rb\n0.638269 0.638269 0.000000 Rb\n0.361731 0.000000 0.000000 Rb\n0.618502 0.000000 0.500000 Rb\n0.333333 0.666667 0.757050 C\n0.000000 0.000000 0.500000 C\n0.666667 0.333333 0.242950 C\n0.666667 0.333333 0.757050 C\n0.333333 0.666667 0.242950 C\n",
"nsites": 11,
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],
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"volume": 421.8694201083293,
"volume_molar": 23.095973002108487,
"formula_full": "Rb6 C5",
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"formula_anonymous": "A5B6",
"energy": -28.89169311,
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"updated_at": "2021-11-28T01:37:58.736000Z",
"spacegroup": 189
},
{
"id": "mp-1094192",
"created_at": "2022-09-04T14:47:15.007280Z",
"structure_string": "Mg4 Sn2\n1.0\n1.666939 -2.887223 0.000000\n1.666939 2.887223 0.000000\n0.000000 0.000000 15.033638\nMg Sn\n4 2\ndirect\n0.333333 0.666667 0.916168 Mg\n0.333333 0.666667 0.583832 Mg\n0.666667 0.333333 0.416168 Mg\n0.666667 0.333333 0.083832 Mg\n0.666667 0.333333 0.750000 Sn\n0.333333 0.666667 0.250000 Sn\n",
"nsites": 6,
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],
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"density": 3.8400141846162215,
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"volume": 144.70852620107183,
"volume_molar": 14.524251899250045,
"formula_full": "Mg4 Sn2",
"formula_reduced": "Mg2Sn",
"formula_anonymous": "AB2",
"energy": -14.59118996,
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"updated_at": "2021-11-28T01:38:01.131000Z",
"spacegroup": 194
},
{
"id": "mp-1205579",
"created_at": "2022-09-04T14:47:15.008693Z",
"structure_string": "Dy2 Si2 Os4 C2\n1.0\n1.930171 -5.569865 0.000000\n1.930171 5.569865 0.000000\n0.000000 0.000000 7.139886\nDy Si Os C\n2 2 4 2\ndirect\n0.546811 0.453189 0.250000 Dy\n0.453189 0.546811 0.750000 Dy\n0.268792 0.731208 0.250000 Si\n0.731208 0.268792 0.750000 Si\n0.835029 0.164971 0.058271 Os\n0.164971 0.835029 0.941729 Os\n0.164971 0.835029 0.558271 Os\n0.835029 0.164971 0.441729 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"Os",
"C"
],
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"density": 12.61327261505145,
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"volume": 153.5188571073937,
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"formula_full": "Dy2 Si2 Os4 C2",
"formula_reduced": "DySiOs2C",
"formula_anonymous": "ABCD2",
"energy": -88.55118165,
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"spacegroup": 63
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{
"id": "mp-570454",
"created_at": "2022-09-04T14:47:15.021050Z",
"structure_string": "Ta3 N3\n1.0\n2.682552 -4.646316 0.000000\n2.682552 4.646316 0.000000\n0.000000 0.000000 3.126557\nTa N\n3 3\ndirect\n0.500000 0.500000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.666667 0.333333 0.500000 N\n0.000000 0.000000 0.000000 N\n0.333333 0.666667 0.500000 N\n",
"nsites": 6,
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"elements": [
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"N"
],
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"volume": 77.93871458724303,
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"formula_full": "Ta3 N3",
"formula_reduced": "TaN",
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"energy": -60.85535249,
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"updated_at": "2021-11-28T01:37:55.665000Z",
"spacegroup": 191
},
{
"id": "mp-1194808",
"created_at": "2022-09-04T14:47:14.979572Z",
"structure_string": "K2 Gd2 B8 H32\n1.0\n7.627507 0.000000 -1.479025\n0.000000 8.252745 0.000000\n-0.093373 0.000000 7.755386\nK Gd B H\n2 2 8 32\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Gd\n0.000000 0.500000 0.500000 Gd\n0.886179 0.727186 0.811015 B\n0.113821 0.227186 0.688985 B\n0.113821 0.272814 0.188985 B\n0.886179 0.772814 0.311015 B\n0.672162 0.379341 0.401589 B\n0.327838 0.879341 0.098411 B\n0.327838 0.620659 0.598411 B\n0.672162 0.120659 0.901589 B\n0.892599 0.734034 0.972319 H\n0.107401 0.234034 0.527681 H\n0.107401 0.265966 0.027681 H\n0.892599 0.765966 0.472319 H\n0.993347 0.824910 0.772057 H\n0.006653 0.324910 0.727943 H\n0.006653 0.175090 0.227943 H\n0.993347 0.675090 0.272057 H\n0.936517 0.588660 0.784165 H\n0.063483 0.088660 0.715835 H\n0.063483 0.411340 0.215835 H\n0.936517 0.911340 0.284165 H\n0.739008 0.756058 0.732251 H\n0.260992 0.256058 0.767749 H\n0.260992 0.243942 0.267749 H\n0.739008 0.743942 0.232251 H\n0.584275 0.257113 0.387453 H\n0.415725 0.757113 0.112547 H\n0.415725 0.742887 0.612547 H\n0.584275 0.242887 0.887453 H\n0.582498 0.496887 0.350506 H\n0.417502 0.996887 0.149494 H\n0.417502 0.503113 0.649494 H\n0.582498 0.003113 0.850506 H\n0.742585 0.400067 0.558280 H\n0.257415 0.900067 0.941720 H\n0.257415 0.599933 0.441720 H\n0.742585 0.099933 0.058280 H\n0.787066 0.358580 0.313186 H\n0.212934 0.858580 0.186814 H\n0.212934 0.641420 0.686814 H\n0.787066 0.141420 0.813186 H\n",
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{
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}