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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=64",
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"results": [
{
"id": "mp-864887",
"created_at": "2022-09-04T14:46:27.210669Z",
"structure_string": "Mg2 H8 N4 O16\n1.0\n5.998388 0.000000 0.000000\n0.000000 5.756027 0.000000\n0.000000 0.197582 8.697065\nMg H N O\n2 8 4 16\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.717807 0.912544 0.014994 H\n0.176618 0.229996 0.110597 H\n0.676618 0.770004 0.389403 H\n0.217807 0.087456 0.485006 H\n0.782193 0.912544 0.514994 H\n0.323382 0.229996 0.610597 H\n0.823382 0.770004 0.889403 H\n0.282193 0.087456 0.985006 H\n0.156310 0.754100 0.199308 N\n0.656310 0.245900 0.300692 N\n0.343690 0.754100 0.699308 N\n0.843690 0.245900 0.800692 N\n0.250763 0.249435 0.010723 O\n0.268728 0.757128 0.073451 O\n0.623463 0.441277 0.232942 O\n0.583311 0.062197 0.248216 O\n0.083311 0.937803 0.251784 O\n0.123463 0.558723 0.267058 O\n0.768728 0.242872 0.426549 O\n0.750763 0.750565 0.489277 O\n0.249237 0.249435 0.510723 O\n0.231272 0.757128 0.573451 O\n0.876537 0.441277 0.732942 O\n0.916689 0.062197 0.748216 O\n0.416689 0.937803 0.751784 O\n0.376537 0.558723 0.767058 O\n0.731272 0.242872 0.926549 O\n0.749237 0.750565 0.989277 O\n",
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"formula_full": "Mg2 H8 N4 O16",
"formula_reduced": "MgH4(NO4)2",
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"spacegroup": 14
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{
"id": "mp-18740",
"created_at": "2022-09-04T14:46:27.403984Z",
"structure_string": "V2 Cd2 O7\n1.0\n4.618805 3.574267 0.000000\n-4.618805 3.574267 0.000000\n0.000000 1.189827 4.960560\nV Cd O\n2 2 7\ndirect\n0.774063 0.774063 0.905895 V\n0.225937 0.225937 0.094105 V\n0.308003 0.691997 0.500000 Cd\n0.691997 0.308003 0.500000 Cd\n0.389254 0.079534 0.282353 O\n0.920466 0.610746 0.717647 O\n0.610746 0.920466 0.717647 O\n0.079534 0.389254 0.282353 O\n0.000000 0.000000 0.000000 O\n0.396874 0.396874 0.789658 O\n0.603126 0.603126 0.210342 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Cd",
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],
"chemical_system": "Cd-O-V",
"density": 4.447748301138227,
"density_atomic": 0.06716072315832966,
"volume": 163.78620542944105,
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"formula_full": "V2 Cd2 O7",
"formula_reduced": "V2Cd2O7",
"formula_anonymous": "A2B2C7",
"energy": -77.56652463,
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"energy_uncorrected": -69.35752463,
"band_gap": 2.5598,
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"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:37:34.471000Z",
"spacegroup": 12
},
{
"id": "mp-756510",
"created_at": "2022-09-04T14:46:27.915460Z",
"structure_string": "K8 Ti2 O8\n1.0\n6.454785 0.000000 0.000000\n2.546332 5.955924 0.000000\n1.694192 2.539343 9.197484\nK Ti O\n8 2 8\ndirect\n0.277814 0.037820 0.382535 K\n0.245457 0.589895 0.163954 K\n0.226326 0.487281 0.561795 K\n0.256033 0.235324 0.972991 K\n0.743967 0.764676 0.027009 K\n0.773674 0.512719 0.438205 K\n0.754543 0.410105 0.836046 K\n0.722186 0.962180 0.617465 K\n0.224361 0.844728 0.752132 Ti\n0.775639 0.155272 0.247868 Ti\n0.050563 0.142183 0.652748 O\n0.045792 0.665025 0.807432 O\n0.637087 0.160083 0.094635 O\n0.546871 0.289375 0.372938 O\n0.453129 0.710625 0.627062 O\n0.362913 0.839917 0.905365 O\n0.954208 0.334975 0.192568 O\n0.949437 0.857817 0.347252 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
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],
"chemical_system": "K-O-Ti",
"density": 2.5195993189078476,
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"volume": 353.5899962167448,
"volume_molar": 11.829826269695026,
"formula_full": "K8 Ti2 O8",
"formula_reduced": "K4TiO4",
"formula_anonymous": "AB4C4",
"energy": -107.22415062,
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"spacegroup": 2
},
{
"id": "mp-1105198",
"created_at": "2022-09-04T14:46:27.929833Z",
"structure_string": "Rb4 Pa2 F14\n1.0\n3.537502 7.180373 0.000000\n-3.537502 7.180373 0.000000\n0.000000 4.723130 6.843679\nRb Pa F\n4 2 14\ndirect\n0.318856 0.337945 0.112185 Rb\n0.662055 0.681144 0.387815 Rb\n0.681144 0.662055 0.887815 Rb\n0.337945 0.318856 0.612185 Rb\n0.024753 0.975247 0.250000 Pa\n0.975247 0.024753 0.750000 Pa\n0.946214 0.713855 0.483780 F\n0.286145 0.053786 0.016220 F\n0.053786 0.286145 0.516220 F\n0.713855 0.946214 0.983780 F\n0.339505 0.660495 0.250000 F\n0.660495 0.339505 0.750000 F\n0.895264 0.323056 0.210072 F\n0.676944 0.104736 0.289928 F\n0.104736 0.676944 0.789928 F\n0.323056 0.895264 0.710072 F\n0.055233 0.800380 0.078882 F\n0.199620 0.944767 0.421118 F\n0.944767 0.199620 0.921118 F\n0.800380 0.055233 0.578882 F\n",
"nsites": 20,
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"elements": [
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"chemical_system": "F-Pa-Rb",
"density": 5.11019323793691,
"density_atomic": 0.05752633020100368,
"volume": 347.6668845399607,
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"formula_full": "Rb4 Pa2 F14",
"formula_reduced": "Rb2PaF7",
"formula_anonymous": "AB2C7",
"energy": -125.6366731,
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"updated_at": "2021-11-28T01:37:35.541000Z",
"spacegroup": 15
},
{
"id": "mp-510321",
"created_at": "2022-09-04T14:46:27.931665Z",
"structure_string": "Zr10 Al2 Sn6\n1.0\n4.372345 -7.573124 0.000000\n4.372345 7.573124 0.000000\n0.000000 0.000000 5.917358\nZr Al Sn\n10 2 6\ndirect\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.500000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.269716 0.000000 0.250000 Zr\n0.269716 0.269716 0.750000 Zr\n0.000000 0.730284 0.750000 Zr\n0.000000 0.269716 0.250000 Zr\n0.730284 0.730284 0.250000 Zr\n0.730284 0.000000 0.750000 Zr\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.613779 0.000000 0.250000 Sn\n0.613779 0.613779 0.750000 Sn\n0.000000 0.386221 0.750000 Sn\n0.000000 0.613779 0.250000 Sn\n0.386221 0.386221 0.250000 Sn\n0.386221 0.000000 0.750000 Sn\n",
"nsites": 18,
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"elements": [
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"Al",
"Sn"
],
"chemical_system": "Al-Sn-Zr",
"density": 7.112357177638689,
"density_atomic": 0.04593303837323682,
"volume": 391.8747950818733,
"volume_molar": 13.110695423773315,
"formula_full": "Zr10 Al2 Sn6",
"formula_reduced": "Zr5AlSn3",
"formula_anonymous": "AB3C5",
"energy": -127.84802211,
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"spacegroup": 193
},
{
"id": "mp-916",
"created_at": "2022-09-04T14:46:29.381323Z",
"structure_string": "Dy2 Pt4\n1.0\n0.000000 3.847326 3.847326\n3.847326 0.000000 3.847326\n3.847326 3.847326 0.000000\nDy Pt\n2 4\ndirect\n0.750000 0.750000 0.750000 Dy\n0.500000 0.500000 0.500000 Dy\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.125000 Pt\n",
"nsites": 6,
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"elements": [
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],
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"density": 16.11522800081892,
"density_atomic": 0.05267982121307695,
"volume": 113.8956029431359,
"volume_molar": 11.431589214477244,
"formula_full": "Dy2 Pt4",
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"formula_anonymous": "AB2",
"energy": -40.10288894,
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"updated_at": "2021-11-28T01:37:40.753000Z",
"spacegroup": 227
},
{
"id": "mp-22098",
"created_at": "2022-09-04T14:46:27.203190Z",
"structure_string": "Ce4 P4 O16\n1.0\n7.154412 0.000000 0.000000\n0.000000 6.405374 0.000000\n0.000000 5.514116 6.897408\nCe P O\n4 4 16\ndirect\n0.302967 0.653629 0.741403 Ce\n0.802967 0.346371 0.758597 Ce\n0.697033 0.346371 0.258597 Ce\n0.197033 0.653629 0.241403 Ce\n0.301514 0.170827 0.719978 P\n0.801514 0.829173 0.780022 P\n0.698486 0.829173 0.280022 P\n0.198486 0.170827 0.219978 P\n0.338271 0.168627 0.548095 O\n0.838271 0.831373 0.951905 O\n0.661729 0.831373 0.451905 O\n0.161729 0.168627 0.048095 O\n0.266761 0.876862 0.899372 O\n0.766761 0.123138 0.600628 O\n0.733239 0.123138 0.100628 O\n0.233239 0.876862 0.399372 O\n0.034259 0.298131 0.253401 O\n0.534259 0.701869 0.246599 O\n0.965741 0.701869 0.746599 O\n0.465741 0.298131 0.753401 O\n0.369280 0.356290 0.167570 O\n0.869280 0.643710 0.332430 O\n0.630720 0.643710 0.832430 O\n0.130720 0.356290 0.667570 O\n",
"nsites": 24,
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"formula_full": "Ce4 P4 O16",
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"spacegroup": 14
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{
"id": "mp-1210979",
"created_at": "2022-09-04T14:46:27.206947Z",
"structure_string": "Li3 Ce1 Ga8\n1.0\n0.000000 0.000000 -3.044133\n-4.580398 -7.933481 0.000000\n-4.580398 7.933481 0.000000\nLi Ce Ga\n3 1 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ce\n0.500000 0.666667 0.333333 Ga\n0.500000 0.333333 0.666667 Ga\n0.500000 0.827115 0.172885 Ga\n0.500000 0.172885 0.827115 Ga\n0.500000 0.345770 0.172885 Ga\n0.500000 0.654230 0.827115 Ga\n0.500000 0.827115 0.654230 Ga\n0.500000 0.172885 0.345770 Ga\n",
"nsites": 12,
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"density": 5.394485367099186,
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"volume": 221.23845711824094,
"volume_molar": 11.102742752427257,
"formula_full": "Li3 Ce1 Ga8",
"formula_reduced": "Li3CeGa8",
"formula_anonymous": "AB3C8",
"energy": -39.29759091,
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{
"id": "mp-542219",
"created_at": "2022-09-04T14:46:27.211156Z",
"structure_string": "Li8 Zr4 F24\n1.0\n5.035864 0.000000 0.000000\n0.000000 7.553544 0.000000\n0.000000 3.265241 10.663952\nLi Zr F\n8 4 24\ndirect\n0.493049 0.410355 0.693200 Li\n0.993049 0.589645 0.806800 Li\n0.506951 0.589645 0.306800 Li\n0.006951 0.410355 0.193200 Li\n0.026271 0.038369 0.836832 Li\n0.526271 0.961631 0.663168 Li\n0.973729 0.961631 0.163168 Li\n0.473729 0.038369 0.336832 Li\n0.487292 0.253883 0.999031 Zr\n0.987292 0.746117 0.500969 Zr\n0.512708 0.746117 0.000969 Zr\n0.012708 0.253883 0.499031 Zr\n0.810835 0.455293 0.570380 F\n0.310835 0.544707 0.929620 F\n0.189165 0.544707 0.429620 F\n0.689165 0.455293 0.070380 F\n0.642046 0.103731 0.172799 F\n0.142046 0.896269 0.327201 F\n0.357954 0.896269 0.827201 F\n0.857954 0.103731 0.672799 F\n0.776761 0.047723 0.453607 F\n0.276761 0.952277 0.046393 F\n0.223239 0.952277 0.546393 F\n0.723239 0.047723 0.953607 F\n0.782549 0.400030 0.344005 F\n0.282549 0.599970 0.155995 F\n0.217451 0.599970 0.655995 F\n0.717451 0.400030 0.844005 F\n0.350017 0.245261 0.602975 F\n0.850017 0.754739 0.897025 F\n0.649983 0.754739 0.397025 F\n0.149983 0.245261 0.102975 F\n0.251487 0.248897 0.350710 F\n0.751487 0.751103 0.149290 F\n0.748513 0.751103 0.649290 F\n0.248513 0.248897 0.850710 F\n",
"nsites": 36,
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"volume": 405.6420210469241,
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"formula_full": "Li8 Zr4 F24",
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"energy": -227.64801836,
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"spacegroup": 14
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{
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{
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{
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}