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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=31",
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"results": [
{
"id": "mp-865469",
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"structure_string": "Ti2 Mn1 Ru1\n1.0\n0.000000 3.037451 3.037451\n3.037451 0.000000 3.037451\n3.037451 3.037451 0.000000\nTi Mn Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ru\n",
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{
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"structure_string": "Si16 O32\n1.0\n4.444594 -5.663800 0.000000\n4.444594 5.663800 0.000000\n0.000000 0.000000 17.604759\nSi O\n16 32\ndirect\n0.672077 0.880114 0.791051 Si\n0.880114 0.672077 0.208949 Si\n0.119886 0.327923 0.708949 Si\n0.327923 0.119886 0.291051 Si\n0.670984 0.923284 0.124929 Si\n0.923284 0.670984 0.875071 Si\n0.076716 0.329016 0.375071 Si\n0.329016 0.076716 0.624929 Si\n0.229335 0.944915 0.138927 Si\n0.944915 0.229335 0.861073 Si\n0.055085 0.770665 0.361073 Si\n0.770665 0.055085 0.638927 Si\n0.228911 0.771089 0.750000 Si\n0.771089 0.228911 0.250000 Si\n0.968605 0.968605 0.000000 Si\n0.031395 0.031395 0.500000 Si\n0.724389 0.707220 0.840079 O\n0.707220 0.724389 0.159921 O\n0.292780 0.275611 0.659921 O\n0.275611 0.292780 0.340079 O\n0.764968 0.894564 0.705431 O\n0.894564 0.764968 0.294569 O\n0.105436 0.235032 0.794569 O\n0.235032 0.105436 0.205431 O\n0.442931 0.831620 0.783399 O\n0.831620 0.442931 0.216601 O\n0.168380 0.557069 0.716601 O\n0.557069 0.168380 0.283399 O\n0.743353 0.087446 0.833581 O\n0.087446 0.743353 0.166419 O\n0.912554 0.256647 0.666419 O\n0.256647 0.912554 0.333581 O\n0.761043 0.959700 0.039559 O\n0.959700 0.761043 0.960441 O\n0.040300 0.238957 0.460441 O\n0.238957 0.040300 0.539559 O\n0.443472 0.916185 0.122543 O\n0.916185 0.443472 0.877457 O\n0.083815 0.556528 0.377457 O\n0.556528 0.083815 0.622543 O\n0.791853 0.091651 0.179274 O\n0.091651 0.791853 0.820726 O\n0.908349 0.208147 0.320726 O\n0.208147 0.908349 0.679274 O\n0.141414 0.015001 0.061967 O\n0.015001 0.141414 0.938033 O\n0.984999 0.858586 0.438033 O\n0.858586 0.984999 0.561967 O\n",
"nsites": 48,
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"elements": [
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"chemical_system": "O-Si",
"density": 1.8010675490709787,
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"volume": 886.3394600899106,
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"formula_full": "Si16 O32",
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"updated_at": "2021-11-28T01:34:57.290000Z",
"spacegroup": 20
},
{
"id": "mp-5927",
"created_at": "2022-09-04T14:40:38.421657Z",
"structure_string": "Cs4 Mn6 Te8\n1.0\n-3.332545 6.548356 7.799964\n3.332545 -6.548356 7.799964\n3.332545 6.548356 -7.799964\nCs Mn Te\n4 6 8\ndirect\n0.123183 0.235866 0.359049 Cs\n0.376817 0.735866 0.112683 Cs\n0.623183 0.264134 0.887317 Cs\n0.876817 0.764134 0.640951 Cs\n0.513673 0.750000 0.763673 Mn\n0.986327 0.750000 0.236327 Mn\n0.486327 0.250000 0.236327 Mn\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.013673 0.250000 0.763673 Mn\n0.219695 0.078691 0.597669 Te\n0.280305 0.877973 0.858995 Te\n0.018978 0.421309 0.141005 Te\n0.481022 0.622027 0.402331 Te\n0.780305 0.921309 0.402331 Te\n0.719696 0.122027 0.141005 Te\n0.981022 0.578691 0.858995 Te\n0.518978 0.377973 0.597669 Te\n",
"nsites": 18,
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"elements": [
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"Mn",
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],
"chemical_system": "Cs-Mn-Te",
"density": 4.590070739093161,
"density_atomic": 0.02643696592874961,
"volume": 680.8648181683134,
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"formula_full": "Cs4 Mn6 Te8",
"formula_reduced": "Cs2Mn3Te4",
"formula_anonymous": "A2B3C4",
"energy": -96.06810873,
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"updated_at": "2021-11-28T01:35:06.753000Z",
"spacegroup": 72
},
{
"id": "mp-1067644",
"created_at": "2022-09-04T14:40:38.562155Z",
"structure_string": "Pd2 N2\n1.0\n1.652687 -2.991587 0.000000\n1.652687 2.991587 0.000000\n0.000000 0.000000 9.040126\nPd N\n2 2\ndirect\n0.668437 0.331563 0.250000 Pd\n0.331563 0.668437 0.750000 Pd\n0.668550 0.331450 0.750000 N\n0.331450 0.668550 0.250000 N\n",
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"elements": [
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],
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"density": 4.4740944837533405,
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"volume": 89.3916034799335,
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"formula_full": "Pd2 N2",
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"updated_at": "2021-11-28T01:35:04.371000Z",
"spacegroup": 63
},
{
"id": "mp-1214725",
"created_at": "2022-09-04T14:40:38.320911Z",
"structure_string": "Ba4 Ca2 Fe4 Co2 F28\n1.0\n2.716391 6.961843 0.000000\n-2.716391 6.961843 0.000000\n0.000000 0.337438 15.070794\nBa Ca Fe Co F\n4 2 4 2 28\ndirect\n0.644518 0.738535 0.880157 Ba\n0.355482 0.261465 0.119843 Ba\n0.261465 0.355482 0.619843 Ba\n0.738535 0.644518 0.380157 Ba\n0.941630 0.058370 0.750000 Ca\n0.058370 0.941630 0.250000 Ca\n0.611356 0.624255 0.623276 Fe\n0.388644 0.375745 0.376724 Fe\n0.375745 0.388644 0.876724 Fe\n0.624255 0.611356 0.123276 Fe\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.339480 0.911401 0.702945 F\n0.660520 0.088599 0.297055 F\n0.088599 0.660520 0.797055 F\n0.911401 0.339480 0.202945 F\n0.394980 0.769312 0.515921 F\n0.605020 0.230688 0.484079 F\n0.230688 0.605020 0.984079 F\n0.769312 0.394980 0.015921 F\n0.693566 0.806765 0.585875 F\n0.306434 0.193235 0.414125 F\n0.193235 0.306434 0.914125 F\n0.806765 0.693566 0.085875 F\n0.862218 0.025834 0.118798 F\n0.137782 0.974166 0.881202 F\n0.974166 0.137782 0.381202 F\n0.025834 0.862218 0.618798 F\n0.577449 0.400587 0.658213 F\n0.422551 0.599413 0.341787 F\n0.599413 0.422551 0.841787 F\n0.400587 0.577449 0.158213 F\n0.547378 0.128977 0.778367 F\n0.452622 0.871023 0.221633 F\n0.871023 0.452622 0.721633 F\n0.128977 0.547378 0.278367 F\n0.670929 0.079291 0.952014 F\n0.329071 0.920709 0.047986 F\n0.920709 0.329071 0.547986 F\n0.079291 0.670929 0.452014 F\n",
"nsites": 40,
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"elements": [
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"Fe",
"Co",
"F"
],
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"density": 4.377526941618899,
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"volume": 570.0102131392135,
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"formula_full": "Ba4 Ca2 Fe4 Co2 F28",
"formula_reduced": "Ba2CaFe2CoF14",
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"updated_at": "2021-11-28T01:35:07.548000Z",
"spacegroup": 15
},
{
"id": "mp-1198479",
"created_at": "2022-09-04T14:40:38.719482Z",
"structure_string": "Mn40 Si16\n1.0\n8.687913 0.000000 0.000000\n0.000000 8.687913 0.000000\n0.000000 0.000000 8.830056\nMn Si\n40 16\ndirect\n0.921328 0.324138 0.423320 Mn\n0.078672 0.675862 0.923320 Mn\n0.824138 0.578672 0.173320 Mn\n0.175862 0.421328 0.673320 Mn\n0.675862 0.078672 0.076680 Mn\n0.324138 0.921328 0.576680 Mn\n0.578672 0.824138 0.826680 Mn\n0.421328 0.175862 0.326680 Mn\n0.671515 0.268594 0.595841 Mn\n0.328485 0.731406 0.095841 Mn\n0.768594 0.828485 0.345841 Mn\n0.231406 0.171515 0.845841 Mn\n0.731406 0.328485 0.904159 Mn\n0.268594 0.671515 0.404159 Mn\n0.828485 0.768594 0.654159 Mn\n0.171515 0.231406 0.154159 Mn\n0.632507 0.367493 0.250000 Mn\n0.367493 0.632507 0.750000 Mn\n0.867493 0.867493 0.000000 Mn\n0.132507 0.132507 0.500000 Mn\n0.958746 0.041254 0.250000 Mn\n0.041254 0.958746 0.750000 Mn\n0.541254 0.541254 0.000000 Mn\n0.458746 0.458746 0.500000 Mn\n0.870271 0.045933 0.533479 Mn\n0.129729 0.954067 0.033479 Mn\n0.545933 0.629729 0.283479 Mn\n0.454067 0.370271 0.783479 Mn\n0.954067 0.129729 0.966521 Mn\n0.045933 0.870271 0.466521 Mn\n0.629729 0.545933 0.716521 Mn\n0.370271 0.454067 0.216521 Mn\n0.959255 0.223827 0.704991 Mn\n0.040745 0.776173 0.204991 Mn\n0.723827 0.540745 0.454991 Mn\n0.276173 0.459255 0.954991 Mn\n0.776173 0.040745 0.795009 Mn\n0.223827 0.959255 0.295009 Mn\n0.540745 0.723827 0.545009 Mn\n0.459255 0.276173 0.045009 Mn\n0.884196 0.474055 0.661423 Si\n0.115804 0.525945 0.161423 Si\n0.974055 0.615804 0.411423 Si\n0.025945 0.384196 0.911423 Si\n0.525945 0.115804 0.838577 Si\n0.474055 0.884196 0.338577 Si\n0.615804 0.974055 0.588577 Si\n0.384196 0.025945 0.088577 Si\n0.873166 0.296062 0.153429 Si\n0.126834 0.703938 0.653429 Si\n0.796062 0.626834 0.903429 Si\n0.203938 0.373166 0.403429 Si\n0.703938 0.126834 0.346571 Si\n0.296062 0.873166 0.846571 Si\n0.626834 0.796062 0.096571 Si\n0.373166 0.203938 0.596571 Si\n",
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"formula_full": "Mn40 Si16",
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"spacegroup": 92
},
{
"id": "mp-754378",
"created_at": "2022-09-04T14:40:38.729449Z",
"structure_string": "Li2 V6 O8\n1.0\n3.200572 3.016119 4.377666\n-2.994617 3.094352 -4.330783\n-2.921546 3.155368 4.324300\nLi V O\n2 6 8\ndirect\n0.999974 0.500018 0.000014 Li\n0.499974 0.500019 0.000014 Li\n0.999966 0.000021 0.500013 V\n0.999970 0.500022 0.500013 V\n0.499970 0.500022 0.500011 V\n0.499963 0.000021 0.500015 V\n0.499969 0.000021 0.000013 V\n0.999968 0.000021 0.000015 V\n0.012875 0.764233 0.735832 O\n0.514840 0.765856 0.734044 O\n0.485098 0.234185 0.265983 O\n0.987062 0.235809 0.264196 O\n0.000039 0.757876 0.258026 O\n0.499670 0.758139 0.258196 O\n0.500268 0.241909 0.741830 O\n0.999899 0.242168 0.741998 O\n",
"nsites": 16,
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"elements": [
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"density": 4.587459831719169,
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"formula_full": "Li2 V6 O8",
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"spacegroup": 65
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{
"id": "mp-1246204",
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"structure_string": "In4 Pb6 N8\n1.0\n7.363387 -0.453928 -0.476212\n-6.033821 7.710495 0.000000\n-0.489352 -0.382941 6.965058\nIn Pb N\n4 6 8\ndirect\n0.544453 0.179417 0.546422 In\n0.455547 0.634965 0.953578 In\n0.455547 0.820583 0.453578 In\n0.544453 0.365035 0.046422 In\n0.194544 0.898106 0.088945 Pb\n0.805456 0.703562 0.411055 Pb\n0.805456 0.101894 0.911055 Pb\n0.194544 0.296438 0.588945 Pb\n0.000000 0.586609 0.750000 Pb\n0.000000 0.413391 0.250000 Pb\n0.229024 0.902155 0.423765 N\n0.770976 0.673130 0.076235 N\n0.770976 0.097845 0.576235 N\n0.229024 0.326870 0.923765 N\n0.709565 0.300140 0.861307 N\n0.290435 0.590575 0.638693 N\n0.290435 0.699860 0.138693 N\n0.709565 0.409425 0.361307 N\n",
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{
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"structure_string": "Al3 Sn1\n1.0\n4.271209 0.000000 0.000000\n0.000000 4.271209 0.000000\n0.000000 0.000000 4.271209\nAl Sn\n3 1\ndirect\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Sn\n",
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{
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"structure_string": "Nd1 In1 Cu2\n1.0\n0.000000 3.389865 3.389865\n3.389865 0.000000 3.389865\n3.389865 3.389865 0.000000\nNd In Cu\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n",
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},
{
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"structure_string": "Er2 Al3 Co1\n1.0\n4.558271 -2.720587 0.000000\n4.558271 2.720587 0.000000\n2.934499 0.000000 4.423589\nEr Al Co\n2 3 1\ndirect\n0.626809 0.626809 0.626809 Er\n0.373191 0.373191 0.373191 Er\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Co\n",
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],
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"formula_full": "Er2 Al3 Co1",
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{
"id": "mp-1202511",
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"structure_string": "Cs4 Mo8 O26\n1.0\n8.667247 0.000000 0.000000\n-3.007959 8.442553 0.000000\n-2.480590 -4.177088 9.569781\nCs Mo O\n4 8 26\ndirect\n0.582522 0.132834 0.304487 Cs\n0.417478 0.867166 0.695513 Cs\n0.853408 0.806376 0.589040 Cs\n0.146592 0.193624 0.410960 Cs\n0.625677 0.437121 0.736007 Mo\n0.374323 0.562879 0.263993 Mo\n0.648634 0.707931 0.049086 Mo\n0.351366 0.292069 0.950914 Mo\n0.002978 0.415998 0.715429 Mo\n0.997022 0.584002 0.284571 Mo\n0.966743 0.290029 0.967242 Mo\n0.033257 0.709971 0.032758 Mo\n0.150298 0.927256 0.142608 O\n0.849702 0.072744 0.857392 O\n0.811260 0.486069 0.663335 O\n0.188740 0.513931 0.336665 O\n0.479255 0.569812 0.112391 O\n0.520745 0.430188 0.887609 O\n0.200817 0.303745 0.070230 O\n0.799183 0.696255 0.929770 O\n0.851681 0.397483 0.872452 O\n0.148319 0.602517 0.127548 O\n0.851948 0.489955 0.357113 O\n0.148052 0.510045 0.642887 O\n0.139200 0.379570 0.863051 O\n0.860800 0.620430 0.136949 O\n0.887703 0.200704 0.591910 O\n0.112297 0.799296 0.408090 O\n0.518083 0.537879 0.658988 O\n0.481917 0.462121 0.341012 O\n0.772293 0.895780 0.201079 O\n0.227707 0.104220 0.798921 O\n0.498109 0.217269 0.631838 O\n0.501891 0.782731 0.368162 O\n0.892454 0.312411 0.110078 O\n0.107546 0.687589 0.889922 O\n0.518574 0.771111 0.948498 O\n0.481426 0.228889 0.051502 O\n",
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}
]
}