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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=11539",
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"results": [
{
"id": "mp-753601",
"created_at": "2022-09-04T14:43:52.341525Z",
"structure_string": "Li4 Mn2 F12\n1.0\n5.221302 0.000000 0.000000\n0.000000 5.082790 0.000000\n0.000000 5.089403 7.510637\nLi Mn F\n4 2 12\ndirect\n0.261929 0.505104 0.499972 Li\n0.205777 0.743804 0.758176 Li\n0.738071 0.505104 0.999972 Li\n0.794223 0.743804 0.258176 Li\n0.249635 0.001552 0.999903 Mn\n0.750365 0.001552 0.499903 Mn\n0.302682 0.104535 0.770115 F\n0.556673 0.777972 0.072645 F\n0.580313 0.369602 0.441359 F\n0.069150 0.653008 0.046155 F\n0.043651 0.239083 0.432081 F\n0.820074 0.872916 0.730178 F\n0.697318 0.104535 0.270115 F\n0.443327 0.777972 0.572645 F\n0.419687 0.369602 0.941359 F\n0.930850 0.653008 0.546155 F\n0.956349 0.239083 0.932081 F\n0.179926 0.872916 0.230178 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.0459473475821603,
"density_atomic": 0.0903056145345353,
"volume": 199.32315496415026,
"volume_molar": 6.668622755118919,
"formula_full": "Li4 Mn2 F12",
"formula_reduced": "Li2MnF6",
"formula_anonymous": "AB2C6",
"energy": -99.87456839,
"energy_per_atom": -5.548587132777778,
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"energy_uncorrected": -90.99456839,
"band_gap": 2.3696,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.132000Z",
"spacegroup": 7
},
{
"id": "mp-756410",
"created_at": "2022-09-04T14:43:52.366818Z",
"structure_string": "Li4 Mn5 Fe1 O12\n1.0\n4.458568 2.598937 0.000000\n-4.458568 2.598937 0.000000\n0.000000 0.009941 10.284587\nLi Mn Fe O\n4 5 1 12\ndirect\n0.845565 0.347084 0.248901 Li\n0.652916 0.154435 0.751099 Li\n0.347084 0.845565 0.248901 Li\n0.154435 0.652916 0.751099 Li\n0.836045 0.163955 0.500000 Mn\n0.336924 0.663076 0.000000 Mn\n0.663076 0.336924 0.000000 Mn\n0.163955 0.836045 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.978767 0.333006 0.893597 O\n0.666994 0.021233 0.106403 O\n0.842477 0.478612 0.607289 O\n0.478612 0.842477 0.607289 O\n0.521388 0.157523 0.392711 O\n0.826121 0.826121 0.408496 O\n0.157523 0.521388 0.392711 O\n0.333006 0.978767 0.893597 O\n0.662284 0.662284 0.904322 O\n0.021233 0.666994 0.106403 O\n0.337716 0.337716 0.095678 O\n0.173879 0.173879 0.591504 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 3.8338429434131793,
"density_atomic": 0.09230275889039148,
"volume": 238.34607182353844,
"volume_molar": 6.524334518701902,
"formula_full": "Li4 Mn5 Fe1 O12",
"formula_reduced": "Li4Mn5FeO12",
"formula_anonymous": "AB4C5D12",
"energy": -164.58626976,
"energy_per_atom": -7.48119408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.74626976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.99905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.148000Z",
"spacegroup": 12
},
{
"id": "mp-726714",
"created_at": "2022-09-04T14:43:53.119008Z",
"structure_string": "Ca2 Mn1 P2 O10\n1.0\n5.239466 0.000000 0.000000\n-2.019609 -5.752283 0.000000\n-1.521278 0.484170 -6.549058\nCa Mn P O\n2 1 2 10\ndirect\n0.671028 0.400044 0.747920 Ca\n0.328972 0.599956 0.252080 Ca\n0.000000 0.000000 0.000000 Mn\n0.368369 0.762812 0.768669 P\n0.631631 0.237188 0.231331 P\n0.429694 0.010371 0.697152 O\n0.570306 0.989629 0.302848 O\n0.325480 0.575090 0.601626 O\n0.674520 0.424910 0.398374 O\n0.624843 0.752368 0.941968 O\n0.375157 0.247632 0.058032 O\n0.116277 0.706054 0.869795 O\n0.883723 0.293946 0.130205 O\n0.913739 0.117766 0.759995 O\n0.086261 0.882234 0.240005 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"P",
"O"
],
"chemical_system": "Ca-Mn-O-P",
"density": 3.003685611190363,
"density_atomic": 0.07599502315535138,
"volume": 197.38134653023968,
"volume_molar": 7.92438834802294,
"formula_full": "Ca2 Mn1 P2 O10",
"formula_reduced": "Ca2Mn(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -111.7787423,
"energy_per_atom": -7.451916153333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.2407423,
"band_gap": 0.2117,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0280998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.822000Z",
"spacegroup": 2
},
{
"id": "mp-761095",
"created_at": "2022-09-04T14:43:52.255024Z",
"structure_string": "Li12 Ti6 Mn12 O36\n1.0\n10.334161 0.000000 0.000000\n0.000000 8.870852 0.000000\n0.000000 4.354130 7.968128\nLi Ti Mn O\n12 6 12 36\ndirect\n0.278022 0.618754 0.445685 Li\n0.232725 0.104866 0.131906 Li\n0.229541 0.419386 0.803106 Li\n0.729541 0.080614 0.196894 Li\n0.732725 0.395134 0.868094 Li\n0.778022 0.881246 0.554315 Li\n0.221978 0.118754 0.445685 Li\n0.267275 0.604866 0.131906 Li\n0.270459 0.919386 0.803106 Li\n0.770459 0.580614 0.196894 Li\n0.767275 0.895134 0.868094 Li\n0.721978 0.381246 0.554315 Li\n0.513441 0.824434 0.338485 Ti\n0.013441 0.675566 0.661515 Ti\n0.500000 0.500000 0.000000 Ti\n0.986559 0.324434 0.338485 Ti\n0.486559 0.175566 0.661515 Ti\n0.000000 0.000000 0.000000 Ti\n0.002068 0.669955 0.336093 Mn\n0.494955 0.161878 0.006648 Mn\n0.502732 0.493777 0.672580 Mn\n0.994955 0.338122 0.993352 Mn\n0.002732 0.006223 0.327420 Mn\n0.497932 0.169955 0.336093 Mn\n0.502068 0.830045 0.663907 Mn\n0.997268 0.993777 0.672580 Mn\n0.005045 0.661878 0.006648 Mn\n0.497268 0.506223 0.327420 Mn\n0.505045 0.838122 0.993352 Mn\n0.997932 0.330045 0.663907 Mn\n0.609880 0.614421 0.420482 O\n0.598929 0.953833 0.115335 O\n0.605534 0.284409 0.760288 O\n0.109511 0.572498 0.551092 O\n0.101776 0.221410 0.885656 O\n0.102887 0.918649 0.205018 O\n0.901705 0.455068 0.753515 O\n0.909938 0.786047 0.443653 O\n0.893289 0.132042 0.081134 O\n0.393289 0.367958 0.918866 O\n0.401705 0.044932 0.246485 O\n0.409938 0.713953 0.556347 O\n0.601776 0.278590 0.114344 O\n0.602887 0.581351 0.794982 O\n0.609511 0.927502 0.448908 O\n0.105534 0.215591 0.239712 O\n0.098929 0.546167 0.884665 O\n0.109880 0.885579 0.579518 O\n0.890120 0.114421 0.420482 O\n0.901071 0.453833 0.115335 O\n0.894466 0.784409 0.760288 O\n0.390489 0.072498 0.551092 O\n0.397113 0.418649 0.205018 O\n0.398224 0.721410 0.885656 O\n0.590062 0.286047 0.443653 O\n0.598295 0.955068 0.753515 O\n0.606711 0.632042 0.081134 O\n0.106711 0.867958 0.918866 O\n0.090062 0.213953 0.556347 O\n0.098295 0.544932 0.246485 O\n0.897113 0.081351 0.794982 O\n0.898224 0.778590 0.114344 O\n0.890489 0.427502 0.448908 O\n0.394466 0.715591 0.239712 O\n0.401071 0.046167 0.884665 O\n0.390120 0.385579 0.579518 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.6502656641178906,
"density_atomic": 0.09035393612501155,
"volume": 730.4607063126057,
"volume_molar": 6.665056353126563,
"formula_full": "Li12 Ti6 Mn12 O36",
"formula_reduced": "Li2TiMn2O6",
"formula_anonymous": "AB2C2D6",
"energy": -520.38190394,
"energy_per_atom": -7.884574302121212,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -475.63390394,
"band_gap": 0.9817,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9993883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.144000Z",
"spacegroup": 14
},
{
"id": "mp-1190112",
"created_at": "2022-09-04T14:43:52.258069Z",
"structure_string": "Sm4 Ge10 Rh6\n1.0\n6.092425 5.815420 0.000000\n-6.092425 5.815420 0.000000\n0.000000 2.943394 5.215048\nSm Ge Rh\n4 10 6\ndirect\n0.866799 0.594302 0.767121 Sm\n0.405698 0.133201 0.732879 Sm\n0.133201 0.405698 0.232879 Sm\n0.594302 0.866799 0.267121 Sm\n0.068551 0.262576 0.833522 Ge\n0.737424 0.931449 0.666478 Ge\n0.931449 0.737424 0.166478 Ge\n0.262576 0.068551 0.333522 Ge\n0.213525 0.786475 0.750000 Ge\n0.786475 0.213525 0.250000 Ge\n0.506878 0.493122 0.750000 Ge\n0.493122 0.506878 0.250000 Ge\n0.777410 0.222590 0.750000 Ge\n0.222590 0.777410 0.250000 Ge\n0.256946 0.540065 0.615566 Rh\n0.459935 0.743054 0.884434 Rh\n0.743054 0.459935 0.384434 Rh\n0.540065 0.256946 0.115566 Rh\n0.001451 0.998549 0.750000 Rh\n0.998549 0.001451 0.250000 Rh\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sm",
"Ge",
"Rh"
],
"chemical_system": "Ge-Rh-Sm",
"density": 8.741180200153348,
"density_atomic": 0.054121573261994495,
"volume": 369.53840759918364,
"volume_molar": 11.127061533942689,
"formula_full": "Sm4 Ge10 Rh6",
"formula_reduced": "Sm2Ge5Rh3",
"formula_anonymous": "A2B3C5",
"energy": -125.49625832,
"energy_per_atom": -6.274812916,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -125.49625832,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0001037,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.328000Z",
"spacegroup": 15
},
{
"id": "mp-1182529",
"created_at": "2022-09-04T14:43:52.262810Z",
"structure_string": "Na4 C1 O4\n1.0\n3.847786 4.528287 5.102311\n-1.463452 2.205506 2.630538\n-2.002914 -6.647931 2.383152\nNa C O\n4 1 4\ndirect\n0.749231 0.683330 0.892038 Na\n0.190882 0.961095 0.506175 Na\n0.287621 0.691489 0.914484 Na\n0.741210 0.031110 0.551826 Na\n0.261572 0.241106 0.221987 C\n0.085477 0.494697 0.262111 O\n0.398059 0.289216 0.205656 O\n0.964857 0.296930 0.687016 O\n0.529971 0.415466 0.758706 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Na",
"C",
"O"
],
"chemical_system": "C-Na-O",
"density": 1.8394947728399231,
"density_atomic": 0.05935632846559395,
"volume": 151.62662908331455,
"volume_molar": 10.145743370044778,
"formula_full": "Na4 C1 O4",
"formula_reduced": "Na4CO4",
"formula_anonymous": "AB4C4",
"energy": -46.57314342,
"energy_per_atom": -5.174793713333333,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.639000Z",
"spacegroup": 1
},
{
"id": "mp-1183156",
"created_at": "2022-09-04T14:43:52.264673Z",
"structure_string": "Ag3 Rh1\n1.0\n0.000000 3.247903 3.247903\n3.247903 0.000000 3.247903\n3.247903 3.247903 0.000000\nAg Rh\n3 1\ndirect\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
"Ag",
"Rh"
],
"chemical_system": "Ag-Rh",
"density": 10.335685136954602,
"density_atomic": 0.05837418693464968,
"volume": 68.52343835603276,
"volume_molar": 10.316444778480305,
"formula_full": "Ag3 Rh1",
"formula_reduced": "Ag3Rh",
"formula_anonymous": "AB3",
"energy": -14.94627643,
"energy_per_atom": -3.7365691075,
"energy_above_hull": null,
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"energy_uncorrected": -14.94627643,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.002000Z",
"spacegroup": 225
},
{
"id": "mp-1663956",
"created_at": "2022-09-04T14:43:52.274095Z",
"structure_string": "Li8 Ti4 Co6 Sn6 O32\n1.0\n6.025649 -0.018595 0.040896\n-2.931012 -5.204274 9.598201\n0.032472 -10.643158 -0.116666\nLi Ti Co Sn O\n8 4 6 6 32\ndirect\n0.960566 0.890873 0.715715 Li\n0.461586 0.891758 0.214622 Li\n0.467726 0.989089 0.509795 Li\n0.964334 0.988807 0.011459 Li\n0.232212 0.498102 0.758316 Li\n0.732809 0.498552 0.256362 Li\n0.200864 0.402066 0.132912 Li\n0.700046 0.401841 0.633742 Li\n0.764910 0.493852 0.913763 Ti\n0.260441 0.494285 0.414722 Ti\n0.513411 0.989468 0.824997 Ti\n0.023181 0.987880 0.324960 Ti\n0.851425 0.212989 0.978303 Co\n0.369877 0.718197 0.813238 Co\n0.603846 0.712555 0.054298 Co\n0.352968 0.216931 0.477788 Co\n0.859214 0.716389 0.313022 Co\n0.106701 0.714213 0.552452 Co\n0.112659 0.713989 0.058677 Sn\n0.613537 0.712224 0.560533 Sn\n0.363681 0.214838 0.976578 Sn\n0.864148 0.213213 0.476607 Sn\n0.612126 0.215025 0.221378 Sn\n0.105241 0.213942 0.723255 Sn\n0.439682 0.341634 0.072937 O\n0.936788 0.341027 0.572580 O\n0.561334 0.100190 0.111772 O\n0.053942 0.097426 0.615852 O\n0.142601 0.310412 0.848798 O\n0.652319 0.311947 0.345677 O\n0.383634 0.802327 0.600184 O\n0.880189 0.802034 0.100354 O\n0.791811 0.088555 0.373024 O\n0.292260 0.090097 0.872521 O\n0.042914 0.594660 0.802731 O\n0.537617 0.591902 0.302369 O\n0.321702 0.607610 0.027685 O\n0.825391 0.607876 0.527307 O\n0.639659 0.847653 0.824243 O\n0.147212 0.850180 0.325748 O\n0.547589 0.595371 0.787229 O\n0.043646 0.598057 0.287717 O\n0.785256 0.597865 0.039033 O\n0.285409 0.597576 0.539437 O\n0.671417 0.353311 0.845320 O\n0.171342 0.354585 0.345308 O\n0.892464 0.354409 0.067459 O\n0.388707 0.354127 0.569936 O\n0.206829 0.847288 0.839283 O\n0.709022 0.842476 0.337895 O\n0.439371 0.836492 0.058856 O\n0.939138 0.837274 0.557495 O\n0.049520 0.090691 0.123056 O\n0.549701 0.090810 0.624299 O\n0.292917 0.090599 0.362910 O\n0.788649 0.088137 0.865359 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-O-Sn-Ti",
"density": 4.88355475792009,
"density_atomic": 0.09025082038499298,
"volume": 620.4929745914171,
"volume_molar": 6.672671488536817,
"formula_full": "Li8 Ti4 Co6 Sn6 O32",
"formula_reduced": "Li4Ti2Co3Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -395.30162154,
"energy_per_atom": -7.0589575275,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -363.48962154,
"band_gap": 0.5872000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.662000Z",
"spacegroup": 1
},
{
"id": "mp-770851",
"created_at": "2022-09-04T14:43:52.289297Z",
"structure_string": "Li4 Ti2 Ni4 O10\n1.0\n7.358702 2.541740 0.000000\n-7.358702 2.541740 0.000000\n0.000000 1.710362 4.817589\nLi Ti Ni O\n4 2 4 10\ndirect\n0.200415 0.799585 0.500000 Li\n0.300665 0.699335 0.000000 Li\n0.799853 0.200147 0.500000 Li\n0.496158 0.503842 0.000000 Li\n0.392492 0.607508 0.500000 Ti\n0.696250 0.303750 0.000000 Ti\n0.100135 0.899865 0.000000 Ni\n0.000854 0.999146 0.500000 Ni\n0.601700 0.398300 0.500000 Ni\n0.899811 0.100189 0.000000 Ni\n0.549257 0.944981 0.250513 O\n0.849144 0.635923 0.758793 O\n0.930421 0.533431 0.230790 O\n0.637281 0.833888 0.730762 O\n0.744869 0.751306 0.259553 O\n0.364077 0.150856 0.241207 O\n0.166112 0.362719 0.269238 O\n0.055019 0.450743 0.749487 O\n0.466569 0.069579 0.769210 O\n0.248694 0.255131 0.740447 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Ti",
"density": 4.775396085640064,
"density_atomic": 0.11097826065405718,
"volume": 180.2154753744452,
"volume_molar": 5.426414799176112,
"formula_full": "Li4 Ti2 Ni4 O10",
"formula_reduced": "Li2TiNi2O5",
"formula_anonymous": "AB2C2D5",
"energy": -140.60121364,
"energy_per_atom": -7.030060682,
"energy_above_hull": null,
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