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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=10221",
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"results": [
{
"id": "mp-1216087",
"created_at": "2022-09-04T14:40:55.016071Z",
"structure_string": "Yb2 Ti12 Cu9 O36\n1.0\n-3.720514 -3.720514 3.720514\n0.000000 -7.427489 -7.427489\n7.427489 0.000000 7.427489\nYb Ti Cu O\n2 12 9 36\ndirect\n0.001202 0.000000 0.000000 Yb\n0.665465 0.666667 0.333333 Yb\n0.169861 0.655969 0.826279 Ti\n0.833333 0.333333 0.166667 Ti\n0.496806 0.010698 0.507054 Ti\n0.833333 0.333333 0.666667 Ti\n0.492479 0.000000 0.000000 Ti\n0.174188 0.666667 0.333333 Ti\n0.169861 0.170311 0.344031 Ti\n0.833333 0.833333 0.666667 Ti\n0.496806 0.496356 0.989302 Ti\n0.496806 0.492946 0.503644 Ti\n0.169861 0.173721 0.829689 Ti\n0.833333 0.833333 0.166667 Ti\n0.671794 0.670557 0.835193 Cu\n0.333333 0.333333 0.166667 Cu\n0.994873 0.996110 0.498140 Cu\n0.994873 0.501860 0.497970 Cu\n0.671794 0.164807 0.835363 Cu\n0.333333 0.833333 0.166667 Cu\n0.671794 0.164637 0.329443 Cu\n0.333333 0.833333 0.666667 Cu\n0.994873 0.502030 0.003890 Cu\n0.242220 0.063662 0.621276 O\n0.917155 0.741230 0.957922 O\n0.580585 0.406032 0.290874 O\n0.347726 0.522878 0.174315 O\n0.003371 0.183185 0.501858 O\n0.683984 0.857502 0.841659 O\n0.982683 0.809165 0.491674 O\n0.663295 0.483481 0.831476 O\n0.318941 0.143789 0.159018 O\n0.086081 0.260634 0.042460 O\n0.749512 0.925437 0.375411 O\n0.424447 0.603005 0.712057 O\n0.424447 0.287943 0.890947 O\n0.086081 0.957540 0.218175 O\n0.749512 0.624589 0.550026 O\n0.663295 0.168524 0.652006 O\n0.318941 0.840982 0.984772 O\n0.982683 0.508326 0.317490 O\n0.683984 0.158341 0.015843 O\n0.347726 0.825685 0.348561 O\n0.003371 0.498142 0.681328 O\n0.917155 0.042078 0.783307 O\n0.580585 0.709126 0.115159 O\n0.242220 0.378724 0.442386 O\n0.003371 0.318672 0.816815 O\n0.683984 0.984157 0.142498 O\n0.347726 0.651439 0.477122 O\n0.580585 0.884841 0.593968 O\n0.242220 0.557614 0.936338 O\n0.917155 0.216693 0.258770 O\n0.749512 0.449974 0.074563 O\n0.424447 0.109053 0.396995 O\n0.086081 0.781825 0.739366 O\n0.318941 0.015228 0.856211 O\n0.982683 0.682510 0.190835 O\n0.663295 0.347994 0.516519 O\n",
"nsites": 59,
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"elements": [
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],
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"density": 5.577896338527083,
"density_atomic": 0.09581726698813198,
"volume": 615.7554045797174,
"volume_molar": 6.28502664425391,
"formula_full": "Yb2 Ti12 Cu9 O36",
"formula_reduced": "Yb2Ti12(CuO4)9",
"formula_anonymous": "A2B9C12D36",
"energy": -470.23199605,
"energy_per_atom": -7.9700338313559325,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -445.49999605,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0018871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.660000Z",
"spacegroup": 147
},
{
"id": "mp-768591",
"created_at": "2022-09-04T14:46:00.144821Z",
"structure_string": "Li4 Nb3 Fe5 O16\n1.0\n3.052361 5.308859 0.000000\n-3.052361 5.308859 0.000000\n0.000000 0.083431 9.846212\nLi Nb Fe O\n4 3 5 16\ndirect\n0.671478 0.671478 0.900004 Li\n0.005261 0.005261 0.001796 Li\n0.012463 0.012463 0.491766 Li\n0.336061 0.336061 0.382783 Li\n0.827249 0.827249 0.217804 Nb\n0.663536 0.168667 0.715418 Nb\n0.168667 0.663536 0.715418 Nb\n0.824165 0.340452 0.213143 Fe\n0.654761 0.654761 0.486626 Fe\n0.340452 0.824165 0.213143 Fe\n0.170738 0.170738 0.718903 Fe\n0.323238 0.323238 0.002741 Fe\n0.830049 0.313113 0.604675 O\n0.515625 0.515625 0.327110 O\n0.670780 0.670780 0.101233 O\n0.997274 0.997274 0.308428 O\n0.989769 0.989769 0.819591 O\n0.313113 0.830049 0.604675 O\n0.966694 0.521272 0.332380 O\n0.521272 0.966694 0.332380 O\n0.160849 0.160849 0.100186 O\n0.839118 0.839118 0.604934 O\n0.490787 0.047722 0.844860 O\n0.047722 0.490787 0.844860 O\n0.346252 0.346252 0.598810 O\n0.669913 0.156447 0.097433 O\n0.486581 0.486581 0.830716 O\n0.156447 0.669913 0.097433 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 4.37995255813318,
"density_atomic": 0.08774487638018581,
"volume": 319.10695136978785,
"volume_molar": 6.863239209440491,
"formula_full": "Li4 Nb3 Fe5 O16",
"formula_reduced": "Li4Nb3Fe5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -223.16131094,
"energy_per_atom": -7.970046819285714,
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"updated_at": "2021-11-28T01:37:14.628000Z",
"spacegroup": 8
},
{
"id": "mp-29222",
"created_at": "2022-09-04T14:48:27.556638Z",
"structure_string": "Ba8 Si12 O32\n1.0\n4.755813 0.000000 0.000000\n0.000000 12.664862 0.000000\n0.000000 0.856968 14.123027\nBa Si O\n8 12 32\ndirect\n0.755435 0.855906 0.467500 Ba\n0.255435 0.144094 0.032500 Ba\n0.244565 0.144094 0.532500 Ba\n0.744565 0.855906 0.967500 Ba\n0.273276 0.582480 0.389693 Ba\n0.773276 0.417520 0.110307 Ba\n0.726724 0.417520 0.610307 Ba\n0.226724 0.582480 0.889693 Ba\n0.820182 0.973233 0.187683 Si\n0.320182 0.026767 0.312317 Si\n0.179818 0.026767 0.812317 Si\n0.679818 0.973233 0.687683 Si\n0.820296 0.723853 0.222957 Si\n0.320296 0.276147 0.277043 Si\n0.179704 0.276147 0.777043 Si\n0.679704 0.723853 0.722957 Si\n0.313579 0.648981 0.110888 Si\n0.813579 0.351019 0.389112 Si\n0.686421 0.351019 0.889112 Si\n0.186421 0.648981 0.610888 Si\n0.149086 0.002325 0.214368 O\n0.649086 0.997675 0.285632 O\n0.850914 0.997675 0.785632 O\n0.350914 0.002325 0.714368 O\n0.735952 0.034113 0.089557 O\n0.235952 0.965887 0.410443 O\n0.264048 0.965887 0.910443 O\n0.764048 0.034113 0.589557 O\n0.799242 0.844912 0.172515 O\n0.299242 0.155088 0.327485 O\n0.200758 0.155088 0.827485 O\n0.700758 0.844912 0.672515 O\n0.737280 0.713795 0.332473 O\n0.237280 0.286205 0.167527 O\n0.262720 0.286205 0.667527 O\n0.762720 0.713795 0.832473 O\n0.146019 0.680779 0.209830 O\n0.646019 0.319221 0.290170 O\n0.853981 0.319221 0.790170 O\n0.353981 0.680779 0.709830 O\n0.248413 0.528607 0.584235 O\n0.748413 0.471393 0.915765 O\n0.751587 0.471393 0.415765 O\n0.251587 0.528607 0.084235 O\n0.231828 0.733242 0.521736 O\n0.731828 0.266758 0.978264 O\n0.768172 0.266758 0.478264 O\n0.268172 0.733242 0.021736 O\n0.853578 0.648455 0.650924 O\n0.353578 0.351545 0.849076 O\n0.146422 0.351545 0.349076 O\n0.646422 0.648455 0.150924 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ba",
"Si",
"O"
],
"chemical_system": "Ba-O-Si",
"density": 3.801902073426095,
"density_atomic": 0.061129426672897925,
"volume": 850.6541420427634,
"volume_molar": 9.851459579727992,
"formula_full": "Ba8 Si12 O32",
"formula_reduced": "Ba2Si3O8",
"formula_anonymous": "A2B3C8",
"energy": -414.44292521,
"energy_per_atom": -7.970056254038462,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -392.45892521,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:39:18.595000Z",
"spacegroup": 14
},
{
"id": "mp-1181570",
"created_at": "2022-09-04T14:40:22.819340Z",
"structure_string": "Fe12 O16\n1.0\n2.933176 0.000000 0.000000\n0.000000 9.868186 0.000000\n0.000000 0.005874 9.993334\nFe O\n12 16\ndirect\n0.271928 0.867634 0.737177 Fe\n0.260184 0.630144 0.260877 Fe\n0.739816 0.130144 0.260877 Fe\n0.728072 0.367634 0.737177 Fe\n0.239360 0.123041 0.574633 Fe\n0.760640 0.623041 0.574633 Fe\n0.760903 0.616446 0.923771 Fe\n0.751636 0.882700 0.424883 Fe\n0.750549 0.878517 0.071162 Fe\n0.248364 0.382700 0.424883 Fe\n0.239097 0.116446 0.923771 Fe\n0.249451 0.378517 0.071162 Fe\n0.757236 0.539152 0.377397 O\n0.739503 0.978865 0.890566 O\n0.753540 0.519463 0.118655 O\n0.242764 0.039152 0.377397 O\n0.260497 0.478865 0.890566 O\n0.246460 0.019463 0.118655 O\n0.256941 0.482303 0.612607 O\n0.743059 0.982303 0.612607 O\n0.758831 0.774594 0.245802 O\n0.224753 0.213000 0.753742 O\n0.775247 0.713000 0.753742 O\n0.241169 0.274594 0.245802 O\n0.743815 0.248371 0.003824 O\n0.259009 0.745772 0.504903 O\n0.740991 0.245772 0.504903 O\n0.256185 0.748371 0.003824 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.316617117936567,
"density_atomic": 0.09679929160564363,
"volume": 289.258315175186,
"volume_molar": 6.221265321376479,
"formula_full": "Fe12 O16",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -223.16201874,
"energy_per_atom": -7.970072097857143,
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"band_gap": 0.3250999999999999,
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"updated_at": "2021-11-28T01:34:52.586000Z",
"spacegroup": 7
},
{
"id": "mp-757199",
"created_at": "2022-09-04T14:46:30.116900Z",
"structure_string": "Li4 Mn1 Nb2 W1 O12\n1.0\n5.463489 -0.003262 -0.009584\n6.066718 9.099879 -0.012372\n6.060999 6.173193 4.242531\nLi Mn Nb W O\n4 1 2 1 12\ndirect\n0.254490 0.997876 0.312021 Li\n0.323842 0.498623 0.270518 Li\n0.773518 0.006302 0.732219 Li\n0.767588 0.496229 0.812733 Li\n0.001683 0.500060 0.998518 Mn\n0.487993 0.004471 0.505995 Nb\n0.524988 0.498331 0.502156 Nb\n0.003394 0.003070 0.004770 W\n0.352223 0.299845 0.135928 O\n0.225315 0.124053 0.633708 O\n0.114030 0.312691 0.743992 O\n0.857131 0.205653 0.231082 O\n0.368725 0.818696 0.112664 O\n0.729907 0.390443 0.355120 O\n0.242876 0.613846 0.631504 O\n0.623979 0.171824 0.885225 O\n0.136583 0.803947 0.739922 O\n0.887406 0.691012 0.238588 O\n0.752218 0.872627 0.367026 O\n0.643312 0.690401 0.857517 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"Nb",
"W",
"O"
],
"chemical_system": "Li-Mn-Nb-O-W",
"density": 5.056603698612905,
"density_atomic": 0.09451910433067238,
"volume": 211.59743463110453,
"volume_molar": 6.371347679017052,
"formula_full": "Li4 Mn1 Nb2 W1 O12",
"formula_reduced": "Li4MnNb2WO12",
"formula_anonymous": "ABC2D4E12",
"energy": -159.40146887,
"energy_per_atom": -7.9700734435000005,
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"updated_at": "2021-11-28T01:37:30.957000Z",
"spacegroup": 1
},
{
"id": "mp-1247641",
"created_at": "2022-09-04T14:42:54.259755Z",
"structure_string": "Ca8 Ti3 Mn5 O23\n1.0\n7.715078 0.000000 0.000000\n0.000000 7.698441 0.000000\n0.000000 0.000000 7.715762\nCa Ti Mn O\n8 3 5 23\ndirect\n0.259630 0.267193 0.251799 Ca\n0.268222 0.277403 0.746096 Ca\n0.259630 0.732807 0.251799 Ca\n0.268222 0.722597 0.746096 Ca\n0.740370 0.267193 0.251799 Ca\n0.731778 0.277403 0.746096 Ca\n0.740370 0.732807 0.251799 Ca\n0.731778 0.722597 0.746096 Ca\n0.000000 0.000000 0.986910 Ti\n0.000000 0.000000 0.512551 Ti\n0.500000 0.000000 0.006645 Ti\n0.000000 0.500000 0.003916 Mn\n0.000000 0.500000 0.494696 Mn\n0.500000 0.000000 0.495812 Mn\n0.500000 0.500000 0.000848 Mn\n0.500000 0.500000 0.497260 Mn\n0.000000 0.000000 0.750199 O\n0.000000 0.500000 0.249717 O\n0.000000 0.500000 0.748978 O\n0.500000 0.000000 0.252723 O\n0.500000 0.000000 0.749503 O\n0.500000 0.500000 0.248629 O\n0.500000 0.500000 0.749765 O\n0.242161 0.000000 0.034987 O\n0.245318 0.000000 0.474765 O\n0.250581 0.500000 0.995310 O\n0.249818 0.500000 0.504463 O\n0.757839 0.000000 0.034987 O\n0.754682 0.000000 0.474765 O\n0.749419 0.500000 0.995310 O\n0.750182 0.500000 0.504463 O\n0.000000 0.245528 0.022408 O\n0.000000 0.244760 0.474216 O\n0.000000 0.754472 0.022408 O\n0.000000 0.755240 0.474216 O\n0.500000 0.251666 0.995197 O\n0.500000 0.249603 0.503788 O\n0.500000 0.748334 0.995197 O\n0.500000 0.750397 0.503788 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.010847172631471,
"density_atomic": 0.08510257033073115,
"volume": 458.27052988453414,
"volume_molar": 7.076332402883208,
"formula_full": "Ca8 Ti3 Mn5 O23",
"formula_reduced": "Ca8Ti3Mn5O23",
"formula_anonymous": "A3B5C8D23",
"energy": -310.83331226,
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"updated_at": "2021-11-28T01:35:56.534000Z",
"spacegroup": 25
},
{
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