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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=10130",
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"results": [
{
"id": "mp-754684",
"created_at": "2022-09-04T14:42:18.025124Z",
"structure_string": "Ba8 Ir2 O12\n1.0\n5.212804 -5.193179 0.000000\n5.212804 5.193179 0.000000\n0.039175 0.000000 7.358050\nBa Ir O\n8 2 12\ndirect\n0.750000 0.120092 0.379908 Ba\n0.620092 0.250000 0.879908 Ba\n0.879908 0.620092 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.120092 0.379908 0.750000 Ba\n0.379908 0.750000 0.120092 Ba\n0.250000 0.879908 0.620092 Ba\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.930289 0.059454 0.729433 O\n0.940546 0.270567 0.069711 O\n0.770567 0.440546 0.569711 O\n0.430289 0.229433 0.559454 O\n0.270567 0.069711 0.940546 O\n0.559454 0.430289 0.229433 O\n0.440546 0.569711 0.770567 O\n0.569711 0.770567 0.440546 O\n0.729433 0.930289 0.059454 O\n0.229433 0.559454 0.430289 O\n0.059454 0.729433 0.930289 O\n0.069711 0.940546 0.270567 O\n",
"nsites": 22,
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"elements": [
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"Ir",
"O"
],
"chemical_system": "Ba-Ir-O",
"density": 6.981963714631737,
"density_atomic": 0.055223669644477905,
"volume": 398.3799001702143,
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"formula_full": "Ba8 Ir2 O12",
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"formula_anonymous": "AB4C6",
"energy": -147.04821201,
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"updated_at": "2021-11-28T01:35:36.371000Z",
"spacegroup": 167
},
{
"id": "mp-755904",
"created_at": "2022-09-04T14:42:17.323735Z",
"structure_string": "Li4 V4 F16\n1.0\n4.614117 0.000000 0.000000\n0.000000 5.185410 0.000000\n0.000000 0.000000 11.876648\nLi V F\n4 4 16\ndirect\n0.000000 0.750000 0.320974 Li\n0.000000 0.250000 0.679026 Li\n0.500000 0.250000 0.179026 Li\n0.500000 0.750000 0.820974 Li\n0.000000 0.750000 0.071113 V\n0.000000 0.250000 0.928887 V\n0.500000 0.250000 0.428887 V\n0.500000 0.750000 0.571113 V\n0.228723 0.086816 0.053848 F\n0.228723 0.586816 0.946152 F\n0.231351 0.089967 0.816585 F\n0.231351 0.589967 0.183415 F\n0.268649 0.089967 0.316585 F\n0.268649 0.589967 0.683415 F\n0.271277 0.086816 0.553848 F\n0.271277 0.586816 0.446152 F\n0.728723 0.913184 0.446152 F\n0.728723 0.413184 0.553848 F\n0.731351 0.910033 0.683415 F\n0.731351 0.410033 0.316585 F\n0.768649 0.910033 0.183415 F\n0.768649 0.410033 0.816585 F\n0.771277 0.913184 0.946152 F\n0.771277 0.413184 0.053848 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.129295632127089,
"density_atomic": 0.08445894516367355,
"volume": 284.16173033525627,
"volume_molar": 7.130258077850313,
"formula_full": "Li4 V4 F16",
"formula_reduced": "LiVF4",
"formula_anonymous": "ABC4",
"energy": -150.72816761,
"energy_per_atom": -6.280340317083334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -136.53616761,
"band_gap": 2.0418,
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"total_magnetization": 8.0000526,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.222000Z",
"spacegroup": 60
},
{
"id": "mp-1078428",
"created_at": "2022-09-04T14:42:17.327143Z",
"structure_string": "Ca4 Ga2 Pt4\n1.0\n2.845582 4.942131 0.000000\n-2.845582 4.942131 0.000000\n0.000000 1.729000 7.687194\nCa Ga Pt\n4 2 4\ndirect\n0.784611 0.515478 0.350118 Ca\n0.484522 0.215389 0.149882 Ca\n0.215389 0.484522 0.649882 Ca\n0.515478 0.784611 0.850118 Ca\n0.126414 0.873586 0.250000 Ga\n0.873586 0.126414 0.750000 Ga\n0.004224 0.735574 0.003379 Pt\n0.264426 0.995776 0.496621 Pt\n0.995776 0.264426 0.996621 Pt\n0.735574 0.004224 0.503379 Pt\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Ga",
"Pt"
],
"chemical_system": "Ca-Ga-Pt",
"density": 8.29521135507983,
"density_atomic": 0.046250539704418725,
"volume": 216.2136931570684,
"volume_molar": 13.020692944313149,
"formula_full": "Ca4 Ga2 Pt4",
"formula_reduced": "Ca2GaPt2",
"formula_anonymous": "AB2C2",
"energy": -48.07425904,
"energy_per_atom": -4.8074259040000005,
"energy_above_hull": null,
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"energy_uncorrected": -48.07425904,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.99e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.610000Z",
"spacegroup": 15
},
{
"id": "mp-567723",
"created_at": "2022-09-04T14:42:17.333263Z",
"structure_string": "Nd1 Ni2 As2\n1.0\n-2.048605 2.048605 5.035146\n2.048605 -2.048605 5.035146\n2.048605 2.048605 -5.035146\nNd Ni As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n0.367825 0.367825 0.000000 As\n0.632175 0.632175 0.000000 As\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Ni",
"As"
],
"chemical_system": "As-Nd-Ni",
"density": 8.083526548359709,
"density_atomic": 0.05915364195892057,
"volume": 84.52564938389196,
"volume_molar": 10.180507168404095,
"formula_full": "Nd1 Ni2 As2",
"formula_reduced": "Nd(NiAs)2",
"formula_anonymous": "AB2C2",
"energy": -29.63683983,
"energy_per_atom": -5.927367966,
"energy_above_hull": null,
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"energy_uncorrected": -29.63683983,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:33.835000Z",
"spacegroup": 139
},
{
"id": "mp-675084",
"created_at": "2022-09-04T14:42:17.336039Z",
"structure_string": "Ca8 Al6 O20\n1.0\n7.593220 0.000000 0.000000\n0.902558 7.744870 0.000000\n2.063509 1.701240 8.100358\nCa Al O\n8 6 20\ndirect\n0.387336 0.815621 0.487088 Ca\n0.546687 0.811633 0.907285 Ca\n0.808077 0.742377 0.542244 Ca\n0.027321 0.802012 0.899234 Ca\n0.972679 0.197988 0.100766 Ca\n0.191923 0.257623 0.457756 Ca\n0.453313 0.188367 0.092715 Ca\n0.612664 0.184379 0.512912 Ca\n0.750815 0.839033 0.203174 Al\n0.210947 0.874737 0.183199 Al\n0.598957 0.543994 0.233803 Al\n0.249185 0.160967 0.796826 Al\n0.401043 0.456006 0.766197 Al\n0.789053 0.125263 0.816801 Al\n0.201294 0.050739 0.288795 O\n0.273750 0.972178 0.967177 O\n0.662053 0.968453 0.364269 O\n0.542542 0.635013 0.736691 O\n0.990590 0.824739 0.190474 O\n0.397678 0.726626 0.213475 O\n0.927561 0.449281 0.524336 O\n0.750800 0.678931 0.059297 O\n0.235915 0.653444 0.734210 O\n0.343281 0.347034 0.622206 O\n0.656719 0.652966 0.377794 O\n0.764085 0.346556 0.265790 O\n0.249200 0.321069 0.940703 O\n0.072439 0.550719 0.475664 O\n0.602322 0.273374 0.786525 O\n0.009410 0.175261 0.809526 O\n0.457458 0.364987 0.263309 O\n0.337947 0.031547 0.635731 O\n0.726250 0.027822 0.032823 O\n0.798706 0.949261 0.711205 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ca",
"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 2.79737362933514,
"density_atomic": 0.07137310464903447,
"volume": 476.36991787297774,
"volume_molar": 8.437549115472681,
"formula_full": "Ca8 Al6 O20",
"formula_reduced": "Ca4Al3O10",
"formula_anonymous": "A3B4C10",
"energy": -227.66562729,
"energy_per_atom": -6.696047861470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -224.44562729,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9399152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.684000Z",
"spacegroup": 2
},
{
"id": "mp-766580",
"created_at": "2022-09-04T14:42:17.340552Z",
"structure_string": "Cr11 Ni40 Mo9\n1.0\n6.243191 0.000000 0.000000\n1.993056 8.964034 0.000000\n2.143326 0.095942 12.400221\nCr Ni Mo\n11 40 9\ndirect\n0.088750 0.545297 0.154611 Cr\n0.503927 0.253778 0.251049 Cr\n0.797874 0.399932 0.202802 Cr\n0.111046 0.054894 0.646069 Cr\n0.010191 0.505642 0.495622 Cr\n0.394339 0.194112 0.599976 Cr\n0.299958 0.648456 0.449499 Cr\n0.602264 0.801559 0.400099 Cr\n0.890692 0.944472 0.352654 Cr\n0.298157 0.150363 0.950156 Cr\n0.503143 0.752628 0.746861 Cr\n0.300213 0.985528 0.117691 Ni\n0.504055 0.082641 0.418366 Ni\n0.399890 0.530357 0.270907 Ni\n0.796519 0.234776 0.364936 Ni\n0.702275 0.681272 0.221549 Ni\n0.094714 0.386671 0.317147 Ni\n0.997919 0.834418 0.173152 Ni\n0.399445 0.034198 0.764879 Ni\n0.297043 0.483339 0.612299 Ni\n0.704827 0.183510 0.713491 Ni\n0.598197 0.638107 0.562928 Ni\n0.004954 0.332298 0.664126 Ni\n0.902937 0.780853 0.511175 Ni\n0.200718 0.930924 0.467085 Ni\n0.593402 0.134729 0.072312 Ni\n0.504076 0.585125 0.917637 Ni\n0.899642 0.284443 0.020572 Ni\n0.799303 0.733152 0.865892 Ni\n0.200972 0.433644 0.969963 Ni\n0.101737 0.885261 0.813263 Ni\n0.892579 0.118076 0.185845 Ni\n0.103583 0.216673 0.483204 Ni\n0.002335 0.666252 0.334497 Ni\n0.395263 0.366284 0.431874 Ni\n0.302532 0.813729 0.288792 Ni\n0.697208 0.519510 0.383646 Ni\n0.601298 0.965638 0.238272 Ni\n0.001218 0.166225 0.829578 Ni\n0.898822 0.615081 0.676935 Ni\n0.303026 0.313482 0.779579 Ni\n0.203136 0.766569 0.628639 Ni\n0.601749 0.468577 0.730596 Ni\n0.498407 0.918382 0.581067 Ni\n0.805020 0.064552 0.529006 Ni\n0.196400 0.269270 0.134825 Ni\n0.095346 0.714480 0.984759 Ni\n0.501605 0.414840 0.088368 Ni\n0.401096 0.867072 0.929082 Ni\n0.801254 0.563170 0.038252 Ni\n0.696435 0.016634 0.883937 Ni\n0.003034 0.003157 0.000118 Mo\n0.198854 0.101069 0.302049 Mo\n0.391744 0.696603 0.104607 Mo\n0.698845 0.849418 0.053042 Mo\n0.701468 0.351824 0.546361 Mo\n0.204292 0.601937 0.796575 Mo\n0.594962 0.298398 0.901691 Mo\n0.902888 0.448284 0.849731 Mo\n0.802422 0.898438 0.696308 Mo\n",
"nsites": 60,
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"elements": [
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"Ni",
"Mo"
],
"chemical_system": "Cr-Mo-Ni",
"density": 9.052394506937262,
"density_atomic": 0.08645929865434122,
"volume": 693.9681553499084,
"volume_molar": 6.965289857457826,
"formula_full": "Cr11 Ni40 Mo9",
"formula_reduced": "Cr11Ni40Mo9",
"formula_anonymous": "A9B11C40",
"energy": -437.24443689,
"energy_per_atom": -7.287407281499999,
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"updated_at": "2021-11-28T01:35:42.689000Z",
"spacegroup": 1
},
{
"id": "mp-752841",
"created_at": "2022-09-04T14:42:17.342428Z",
"structure_string": "Li4 Mn6 F16\n1.0\n8.736118 0.000000 0.000000\n0.000000 5.827334 0.000000\n0.000000 4.761420 8.145707\nLi Mn F\n4 6 16\ndirect\n0.303104 0.869308 0.190982 Li\n0.803104 0.130692 0.309018 Li\n0.196896 0.869308 0.690982 Li\n0.696896 0.130692 0.809018 Li\n0.000000 0.500000 0.500000 Mn\n0.353532 0.507003 0.604475 Mn\n0.853532 0.492997 0.895525 Mn\n0.500000 0.500000 0.000000 Mn\n0.146468 0.507003 0.104475 Mn\n0.646468 0.492997 0.395525 Mn\n0.883415 0.356435 0.733619 F\n0.444881 0.707860 0.363870 F\n0.653747 0.248267 0.962474 F\n0.804978 0.764592 0.388840 F\n0.153747 0.751733 0.537526 F\n0.383415 0.643565 0.766381 F\n0.304978 0.235408 0.111160 F\n0.944881 0.292140 0.136130 F\n0.055119 0.707860 0.863870 F\n0.695022 0.764592 0.888840 F\n0.616585 0.356435 0.233619 F\n0.846253 0.248267 0.462474 F\n0.195022 0.235408 0.611160 F\n0.346253 0.751733 0.037526 F\n0.555119 0.292140 0.636130 F\n0.116585 0.643565 0.266381 F\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.648343102254295,
"density_atomic": 0.06269835710772245,
"volume": 414.6839119776174,
"volume_molar": 9.604941880141007,
"formula_full": "Li4 Mn6 F16",
"formula_reduced": "Li2Mn3F8",
"formula_anonymous": "A2B3C8",
"energy": -170.37431855,
"energy_per_atom": -6.55285840576923,
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"updated_at": "2021-11-28T01:35:44.453000Z",
"spacegroup": 14
},
{
"id": "mp-21059",
"created_at": "2022-09-04T14:42:17.344105Z",
"structure_string": "Sr4 Fe4 O11\n1.0\n3.910468 -5.567511 0.000000\n3.910468 5.567511 0.000000\n0.000000 0.000000 5.543302\nSr Fe O\n4 4 11\ndirect\n0.258431 0.741569 0.000000 Sr\n0.741569 0.258431 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.745602 0.745602 0.000000 Fe\n0.254398 0.254398 0.000000 Fe\n0.098922 0.341413 0.240097 O\n0.901078 0.658587 0.240097 O\n0.341413 0.098922 0.759903 O\n0.658587 0.901078 0.759903 O\n0.901078 0.658587 0.759903 O\n0.098922 0.341413 0.759903 O\n0.658587 0.901078 0.240097 O\n0.341413 0.098922 0.240097 O\n0.500000 0.500000 0.000000 O\n0.725923 0.274077 0.500000 O\n0.274077 0.725923 0.500000 O\n",
"nsites": 19,
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"elements": [
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"Fe",
"O"
],
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"density": 5.158662398806086,
"density_atomic": 0.07871640391090325,
"volume": 241.37281501712823,
"volume_molar": 7.650426671950464,
"formula_full": "Sr4 Fe4 O11",
"formula_reduced": "Sr4Fe4O11",
"formula_anonymous": "A4B4C11",
"energy": -138.69528881,
"energy_per_atom": -7.299752042631579,
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"updated_at": "2021-11-28T01:35:40.884000Z",
"spacegroup": 65
},
{
"id": "mp-1227372",
"created_at": "2022-09-04T14:42:17.477451Z",
"structure_string": "Bi4 Te4 Ir4\n1.0\n6.618116 0.000000 0.000000\n0.000000 6.618116 0.000000\n0.000000 0.000000 6.618116\nBi Te Ir\n4 4 4\ndirect\n0.130751 0.869249 0.369249 Bi\n0.869249 0.369249 0.130751 Bi\n0.369249 0.130751 0.869249 Bi\n0.630751 0.630751 0.630751 Bi\n0.873427 0.126573 0.626573 Te\n0.126573 0.626573 0.873427 Te\n0.626573 0.873427 0.126573 Te\n0.373427 0.373427 0.373427 Te\n0.493621 0.506379 0.006379 Ir\n0.506379 0.006379 0.493621 Ir\n0.006379 0.493621 0.506379 Ir\n0.993621 0.993621 0.993621 Ir\n",
"nsites": 12,
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"elements": [
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"Te",
"Ir"
],
"chemical_system": "Bi-Ir-Te",
"density": 12.117004656217258,
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"volume": 289.86990297670894,
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"formula_full": "Bi4 Te4 Ir4",
"formula_reduced": "BiTeIr",
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"updated_at": "2021-11-28T01:35:44.922000Z",
"spacegroup": 198
},
{
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{
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"formula_full": "Li6 Mn6 P8 O32",
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"updated_at": "2021-11-28T01:35:43.254000Z",
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{
"id": "mp-1027802",
"created_at": "2022-09-04T14:42:17.951480Z",
"structure_string": "Mo3 W1 Se6 S2\n1.0\n1.643128 -2.845981 0.000000\n1.643128 2.845981 0.000000\n0.000000 0.000000 37.346255\nMo W Se S\n3 1 6 2\ndirect\n0.333333 0.666667 0.093910 Mo\n0.333333 0.666667 0.469654 Mo\n0.666667 0.333333 0.281789 Mo\n0.666667 0.333333 0.657536 W\n0.333333 0.666667 0.326970 Se\n0.666667 0.333333 0.048745 Se\n0.666667 0.333333 0.424500 Se\n0.666667 0.333333 0.139098 Se\n0.666667 0.333333 0.514835 Se\n0.333333 0.666667 0.236639 Se\n0.333333 0.666667 0.698817 S\n0.333333 0.666667 0.616252 S\n",
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"formula_full": "Mo3 W1 Se6 S2",
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]
}