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{
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{
"id": "mp-1183084",
"created_at": "2022-09-04T14:47:00.480880Z",
"structure_string": "Ac3 Tm1\n1.0\n-2.743669 2.743669 5.436379\n2.743669 -2.743669 5.436379\n2.743669 2.743669 -5.436379\nAc Tm\n3 1\ndirect\n0.750000 0.250000 0.500000 Ac\n0.250000 0.750000 0.500000 Ac\n0.500000 0.500000 0.000000 Ac\n0.000000 0.000000 0.000000 Tm\n",
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{
"id": "mp-753665",
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"structure_string": "Li2 Fe4 P4 O16\n1.0\n5.157166 0.000000 0.000000\n0.000000 8.772884 0.000000\n0.000000 5.904919 8.316260\nLi Fe P O\n2 4 4 16\ndirect\n0.429226 0.503299 0.498961 Li\n0.570774 0.503299 0.998961 Li\n0.047580 0.498551 0.245903 Fe\n0.459031 0.000007 0.755883 Fe\n0.540969 0.000007 0.255883 Fe\n0.952420 0.498551 0.745903 Fe\n0.968598 0.242327 0.620428 P\n0.555405 0.753059 0.132684 P\n0.444595 0.753059 0.632684 P\n0.031402 0.242327 0.120428 P\n0.844909 0.729076 0.167754 O\n0.670848 0.223355 0.666135 O\n0.406587 0.578411 0.270752 O\n0.926058 0.420315 0.102262 O\n0.111251 0.064339 0.759906 O\n0.888749 0.064339 0.259906 O\n0.494334 0.771974 0.971438 O\n0.007813 0.261441 0.463850 O\n0.540281 0.933210 0.613987 O\n0.329152 0.223355 0.166135 O\n0.593413 0.578411 0.770752 O\n0.992187 0.261441 0.963850 O\n0.505666 0.771974 0.471438 O\n0.155091 0.729076 0.667754 O\n0.459719 0.933210 0.113987 O\n0.073942 0.420315 0.602262 O\n",
"nsites": 26,
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"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.723682488108566,
"density_atomic": 0.06910218685692975,
"volume": 376.25437316232563,
"volume_molar": 8.714833833650351,
"formula_full": "Li2 Fe4 P4 O16",
"formula_reduced": "LiFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -199.8326361,
"energy_per_atom": -7.685870619230769,
"energy_above_hull": null,
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"band_gap": 1.6281,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.890000Z",
"spacegroup": 7
},
{
"id": "mp-682067",
"created_at": "2022-09-04T14:46:59.673167Z",
"structure_string": "K2 Ca2 Nb4 O12 F2\n1.0\n-3.743839 3.825175 5.384819\n3.743839 -3.825175 5.384819\n3.743839 3.825175 -5.384819\nK Ca Nb O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.186731 0.927930 0.869777 O\n0.191245 0.941245 0.250000 O\n0.186731 0.316954 0.258801 O\n0.558153 0.927930 0.241199 O\n0.441847 0.683046 0.369777 O\n0.431193 0.681193 0.750000 O\n0.568806 0.318806 0.250000 O\n0.558153 0.316954 0.630223 O\n0.441847 0.072070 0.758801 O\n0.813269 0.683046 0.741199 O\n0.808755 0.058755 0.750000 O\n0.813269 0.072070 0.130223 O\n0.846802 0.596802 0.250000 F\n0.153198 0.403198 0.750000 F\n",
"nsites": 22,
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"elements": [
"K",
"Ca",
"Nb",
"O",
"F"
],
"chemical_system": "Ca-F-K-Nb-O",
"density": 4.091143122201939,
"density_atomic": 0.07132193327227625,
"volume": 308.4605112429234,
"volume_molar": 8.443602807302033,
"formula_full": "K2 Ca2 Nb4 O12 F2",
"formula_reduced": "KCaNb2O6F",
"formula_anonymous": "ABCD2E6",
"energy": -180.02613348,
"energy_per_atom": -8.183006067272727,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -170.85813348,
"band_gap": 2.7607,
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"updated_at": "2021-11-28T01:37:45.026000Z",
"spacegroup": 74
},
{
"id": "mp-1213181",
"created_at": "2022-09-04T14:46:59.679851Z",
"structure_string": "Eu2 As3 Pt3\n1.0\n6.556194 0.000000 0.000000\n0.000000 6.556194 0.000000\n0.000000 0.000000 20.197273\nEu As Pt\n2 3 3\ndirect\n0.500000 0.500000 0.755328 Eu\n0.500000 0.500000 0.244672 Eu\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.388540 As\n0.500000 0.500000 0.611460 As\n0.500000 0.500000 0.114887 Pt\n0.500000 0.500000 0.885113 Pt\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Eu",
"As",
"Pt"
],
"chemical_system": "As-Eu-Pt",
"density": 2.1306712225798767,
"density_atomic": 0.009214964346593474,
"volume": 868.1531147711262,
"volume_molar": 65.35175322980197,
"formula_full": "Eu2 As3 Pt3",
"formula_reduced": "Eu2(AsPt)3",
"formula_anonymous": "A2B3C3",
"energy": -44.20931183,
"energy_per_atom": -5.52616397875,
"energy_above_hull": null,
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"energy_uncorrected": -44.20931183,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:50.437000Z",
"spacegroup": 123
},
{
"id": "mp-1206908",
"created_at": "2022-09-04T14:46:59.681629Z",
"structure_string": "Ti1 Sb1 Rh1\n1.0\n0.000000 3.110830 3.110830\n3.110830 0.000000 3.110830\n3.110830 3.110830 0.000000\nTi Sb Rh\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 3,
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"elements": [
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"Sb",
"Rh"
],
"chemical_system": "Rh-Sb-Ti",
"density": 7.516377197387062,
"density_atomic": 0.04982673424662565,
"volume": 60.208641914017576,
"volume_molar": 12.086163885821657,
"formula_full": "Ti1 Sb1 Rh1",
"formula_reduced": "TiSbRh",
"formula_anonymous": "ABC",
"energy": -20.40149748,
"energy_per_atom": -6.80049916,
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"energy_uncorrected": -20.20949748,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.367000Z",
"spacegroup": 216
},
{
"id": "mp-1099798",
"created_at": "2022-09-04T14:46:59.714244Z",
"structure_string": "Sr20 Ca12 Fe8 Co24 O80\n1.0\n-0.016793 -0.014163 10.810057\n11.226774 0.016009 -0.017449\n-5.582836 15.820553 -5.415556\nSr Ca Fe Co O\n20 12 8 24 80\ndirect\n0.307926 0.059023 0.608026 Sr\n0.303338 0.562000 0.608433 Sr\n0.806016 0.063980 0.609344 Sr\n0.813332 0.561505 0.610225 Sr\n0.194043 0.434895 0.382974 Sr\n0.196681 0.438604 0.895254 Sr\n0.696396 0.436487 0.383625 Sr\n0.694067 0.936512 0.384641 Sr\n0.701461 0.941961 0.894176 Sr\n0.057527 0.294788 0.609239 Sr\n0.060740 0.795949 0.609935 Sr\n0.557458 0.295050 0.609739 Sr\n0.554974 0.803454 0.610321 Sr\n0.445966 0.200995 0.384238 Sr\n0.455263 0.206621 0.894007 Sr\n0.444931 0.699675 0.383232 Sr\n0.446933 0.708574 0.894615 Sr\n0.944228 0.198207 0.383670 Sr\n0.947617 0.202805 0.894396 Sr\n0.945018 0.697719 0.383764 Sr\n0.308690 0.066934 0.107484 Ca\n0.298850 0.566663 0.109258 Ca\n0.805299 0.067168 0.109301 Ca\n0.802653 0.568499 0.108517 Ca\n0.196131 0.931774 0.388715 Ca\n0.199766 0.932094 0.896368 Ca\n0.697634 0.434306 0.896976 Ca\n0.057233 0.289718 0.110208 Ca\n0.051808 0.789479 0.109892 Ca\n0.553473 0.294390 0.108469 Ca\n0.550474 0.793982 0.110825 Ca\n0.949914 0.711163 0.896852 Ca\n0.112742 0.090725 0.756022 Fe\n0.106878 0.595854 0.755114 Fe\n0.612062 0.592254 0.754012 Fe\n0.361101 0.410468 0.753113 Fe\n0.349704 0.907813 0.245306 Fe\n0.359247 0.910415 0.754943 Fe\n0.856990 0.413024 0.756859 Fe\n0.862418 0.907815 0.753377 Fe\n0.011829 0.001759 0.007646 Co\n0.003159 0.997123 0.495981 Co\n0.005084 0.503068 0.004936 Co\n0.004074 0.498770 0.498557 Co\n0.509608 0.002185 0.006451 Co\n0.499250 0.996442 0.492257 Co\n0.508908 0.504524 0.007080 Co\n0.507280 0.503564 0.504383 Co\n0.257437 0.250382 0.003383 Co\n0.253004 0.246938 0.498026 Co\n0.257771 0.753312 0.009462 Co\n0.252495 0.748899 0.497216 Co\n0.764683 0.258104 0.014991 Co\n0.753993 0.248929 0.498624 Co\n0.757715 0.751673 0.004004 Co\n0.756439 0.751903 0.502862 Co\n0.105766 0.087992 0.244262 Co\n0.104875 0.592311 0.243123 Co\n0.607365 0.091224 0.243686 Co\n0.610619 0.099286 0.751938 Co\n0.605221 0.590057 0.242368 Co\n0.355508 0.403248 0.241554 Co\n0.856567 0.404991 0.243613 Co\n0.857983 0.902929 0.243773 Co\n0.128220 0.119141 0.487885 O\n0.128971 0.110121 0.994520 O\n0.125664 0.619916 0.490107 O\n0.118874 0.625226 0.990344 O\n0.622778 0.124375 0.492033 O\n0.637153 0.134090 0.999283 O\n0.631210 0.630228 0.492547 O\n0.621451 0.619156 0.994404 O\n0.126876 0.387686 0.016295 O\n0.130272 0.373564 0.503117 O\n0.142826 0.873248 0.015682 O\n0.127845 0.876601 0.501034 O\n0.641447 0.385007 0.020211 O\n0.625628 0.382984 0.502473 O\n0.634896 0.889364 0.016162 O\n0.630106 0.878171 0.506167 O\n0.369649 0.116022 0.485978 O\n0.385486 0.112457 0.995357 O\n0.380370 0.614993 0.492221 O\n0.368882 0.628294 0.996214 O\n0.876828 0.116609 0.492444 O\n0.880256 0.122459 0.996153 O\n0.874603 0.618119 0.489818 O\n0.875630 0.611017 0.991942 O\n0.390231 0.392393 0.015014 O\n0.375438 0.371447 0.503932 O\n0.389855 0.886919 0.022060 O\n0.376008 0.876091 0.499971 O\n0.878663 0.378424 0.014859 O\n0.880437 0.376439 0.503310 O\n0.895576 0.887002 0.015514 O\n0.876518 0.872235 0.503175 O\n0.095862 0.100320 0.141347 O\n0.089897 0.093190 0.646225 O\n0.085188 0.603032 0.138873 O\n0.079532 0.593486 0.643941 O\n0.591426 0.107960 0.141664 O\n0.579826 0.092687 0.643932 O\n0.589177 0.606004 0.139855 O\n0.584880 0.590671 0.640862 O\n0.434250 0.405756 0.348979 O\n0.450061 0.407925 0.862923 O\n0.438263 0.907763 0.355557 O\n0.448122 0.909953 0.865187 O\n0.934381 0.406603 0.350771 O\n0.943508 0.401953 0.863641 O\n0.937718 0.909588 0.353354 O\n0.951646 0.898692 0.862448 O\n0.336891 0.286912 0.136543 O\n0.331853 0.297981 0.642010 O\n0.335859 0.781992 0.141858 O\n0.330416 0.799870 0.643739 O\n0.847961 0.284844 0.141905 O\n0.832922 0.304771 0.646055 O\n0.842557 0.786792 0.140707 O\n0.834231 0.798128 0.641142 O\n0.183921 0.197523 0.350063 O\n0.195499 0.206544 0.867199 O\n0.181762 0.700559 0.349882 O\n0.196703 0.716157 0.860888 O\n0.684504 0.194074 0.352050 O\n0.688197 0.212010 0.856110 O\n0.682941 0.694144 0.349992 O\n0.701761 0.709735 0.861742 O\n0.422786 0.059525 0.238692 O\n0.431144 0.065445 0.752589 O\n0.423705 0.559901 0.237441 O\n0.432766 0.568791 0.752811 O\n0.924122 0.060082 0.238261 O\n0.933539 0.065495 0.753012 O\n0.923615 0.560317 0.238312 O\n0.930115 0.574762 0.761508 O\n0.175055 0.431797 0.238315 O\n0.183092 0.439500 0.754742 O\n0.170651 0.925910 0.245950 O\n0.181724 0.933778 0.760613 O\n0.675055 0.429078 0.237755 O\n0.678318 0.434642 0.759757 O\n0.675751 0.929786 0.239146 O\n0.686587 0.940821 0.753784 O\n",
"nsites": 144,
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"elements": [
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"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.647884628152524,
"density_atomic": 0.07499548825269985,
"volume": 1920.1155076794369,
"volume_molar": 8.030004071322521,
"formula_full": "Sr20 Ca12 Fe8 Co24 O80",
"formula_reduced": "Sr5Ca3Fe2(Co3O10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1007.70560478,
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"updated_at": "2021-11-28T01:37:47.647000Z",
"spacegroup": 1
},
{
"id": "mp-540652",
"created_at": "2022-09-04T14:46:59.736026Z",
"structure_string": "Ba8 Fe8 F40\n1.0\n-7.620554 7.620554 3.890742\n7.620554 -7.620554 3.890742\n7.620554 7.620554 -3.890742\nBa Fe F\n8 8 40\ndirect\n0.772914 0.045737 0.831760 Ba\n0.045737 0.213978 0.272823 Ba\n0.941154 0.772914 0.727177 Ba\n0.213978 0.941154 0.168240 Ba\n0.423603 0.737905 0.178339 Ba\n0.737905 0.559566 0.314302 Ba\n0.245264 0.423603 0.685698 Ba\n0.559566 0.245264 0.821661 Ba\n0.736694 0.736694 0.000000 Fe\n0.240589 0.240589 0.000000 Fe\n0.986699 0.486699 0.500000 Fe\n0.486699 0.986699 0.500000 Fe\n0.810039 0.326159 0.150324 Fe\n0.326159 0.175835 0.516120 Fe\n0.659715 0.810038 0.483880 Fe\n0.175835 0.659715 0.849676 Fe\n0.988551 0.988551 0.000000 F\n0.488498 0.488498 0.000000 F\n0.704578 0.867915 0.075331 F\n0.867915 0.792583 0.163336 F\n0.629247 0.704578 0.836664 F\n0.792583 0.629247 0.924669 F\n0.181242 0.346369 0.071522 F\n0.346369 0.274847 0.165127 F\n0.109721 0.181242 0.834873 F\n0.274847 0.109721 0.928478 F\n0.736822 0.236822 0.500000 F\n0.236822 0.736822 0.500000 F\n0.869187 0.433401 0.331026 F\n0.433401 0.102376 0.564214 F\n0.538162 0.869187 0.435786 F\n0.102376 0.538162 0.668974 F\n0.379315 0.921750 0.323719 F\n0.921750 0.598031 0.542436 F\n0.055595 0.379315 0.457564 F\n0.598031 0.055595 0.676281 F\n0.567721 0.220379 0.136677 F\n0.220379 0.083702 0.652658 F\n0.431044 0.567721 0.347342 F\n0.083702 0.431044 0.863323 F\n0.912622 0.561559 0.142797 F\n0.561559 0.418763 0.648937 F\n0.769825 0.912622 0.351063 F\n0.418763 0.769825 0.857203 F\n0.719399 0.108940 0.185947 F\n0.108940 0.922993 0.389542 F\n0.533451 0.719399 0.610458 F\n0.922993 0.533451 0.814053 F\n0.062447 0.450442 0.190335 F\n0.450442 0.260107 0.387995 F\n0.872112 0.062447 0.612005 F\n0.260107 0.872112 0.809665 F\n0.739545 0.225380 0.972861 F\n0.225380 0.252519 0.485835 F\n0.766684 0.739545 0.514165 F\n0.252519 0.766684 0.027139 F\n",
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"elements": [
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"volume": 903.7858014320292,
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"formula_full": "Ba8 Fe8 F40",
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"energy": -346.26506813000003,
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},
{
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