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{
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{
"id": "mp-545788",
"created_at": "2022-09-04T14:40:24.650099Z",
"structure_string": "Ba3 Zn1 N2 O1\n1.0\n4.149767 0.000000 0.000000\n0.000000 4.149767 0.000000\n0.000000 0.000000 9.292831\nBa Zn N O\n3 1 2 1\ndirect\n0.000000 0.000000 0.217885 Ba\n0.000000 0.000000 0.782115 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.800540 N\n0.500000 0.500000 0.199460 N\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "Ba3 Zn1 N2 O1",
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"spacegroup": 123
},
{
"id": "mp-1516788",
"created_at": "2022-09-04T14:40:24.649447Z",
"structure_string": "Ba2 Ca2 Sm2 Bi2 O12\n1.0\n6.039212 -0.007833 0.017043\n-0.003731 6.135581 -0.008887\n0.029777 -0.007426 8.639594\nBa Ca Sm Bi O\n2 2 2 2 12\ndirect\n0.993767 0.037131 0.250484 Ba\n0.006233 0.962869 0.749516 Ba\n0.510367 0.540630 0.252737 Ca\n0.489633 0.459370 0.747263 Ca\n0.500000 -0.000000 -0.000000 Sm\n-0.000000 0.500000 0.500000 Sm\n-0.000000 0.500000 -0.000000 Bi\n0.500000 -0.000000 0.500000 Bi\n0.198014 0.218610 0.958469 O\n0.315032 0.707408 0.561175 O\n0.801986 0.781390 0.041531 O\n0.684968 0.292592 0.438825 O\n0.287472 0.691150 0.934171 O\n0.215644 0.199763 0.533423 O\n0.712528 0.308850 0.065829 O\n0.784356 0.800237 0.466577 O\n0.428980 0.932222 0.260549 O\n0.117101 0.492089 0.238504 O\n0.571020 0.067778 0.739451 O\n0.882899 0.507911 0.761496 O\n",
"nsites": 20,
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"elements": [
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"density": 6.5641941734367135,
"density_atomic": 0.062474932590305614,
"volume": 320.128396634772,
"volume_molar": 9.639291329038537,
"formula_full": "Ba2 Ca2 Sm2 Bi2 O12",
"formula_reduced": "BaCaSmBiO6",
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"updated_at": "2021-11-28T01:34:47.746000Z",
"spacegroup": 2
},
{
"id": "mp-1247594",
"created_at": "2022-09-04T14:40:24.647946Z",
"structure_string": "Sr2 Ca6 Mn8 O20\n1.0\n8.014487 -0.052721 0.148491\n-0.052222 7.729478 0.077376\n0.149779 0.076540 7.743293\nSr Ca Mn O\n2 6 8 20\ndirect\n0.248306 0.235118 0.245650 Sr\n0.758945 0.261266 0.274613 Sr\n0.269257 0.294293 0.716091 Ca\n0.261518 0.715332 0.250062 Ca\n0.260876 0.753851 0.691628 Ca\n0.732678 0.241816 0.746709 Ca\n0.743356 0.742470 0.283132 Ca\n0.717323 0.728635 0.748253 Ca\n0.026755 0.999013 0.967132 Mn\n0.998214 0.002568 0.525331 Mn\n0.004316 0.487611 0.995214 Mn\n0.003426 0.512746 0.497170 Mn\n0.486640 0.989474 0.004038 Mn\n0.507192 0.004136 0.497734 Mn\n0.502162 0.498578 0.986691 Mn\n0.503664 0.507029 0.504837 Mn\n0.894844 0.960732 0.784228 O\n0.965066 0.533820 0.236104 O\n0.054644 0.526599 0.749649 O\n0.508333 0.052724 0.247415 O\n0.525853 0.954872 0.752792 O\n0.461041 0.547619 0.745433 O\n0.226060 0.946115 0.061430 O\n0.235285 0.036885 0.563443 O\n0.256755 0.500351 0.042856 O\n0.272815 0.472751 0.454067 O\n0.778412 0.979743 0.438888 O\n0.753854 0.486182 0.955439 O\n0.739156 0.538990 0.509559 O\n0.990968 0.221045 0.037945 O\n0.970008 0.258349 0.516280 O\n0.052239 0.762766 0.471836 O\n0.489366 0.245061 0.957523 O\n0.532840 0.259604 0.532095 O\n0.541407 0.740591 0.058340 O\n0.476426 0.751266 0.450394 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.070319419659631,
"density_atomic": 0.0750879036239927,
"volume": 479.4380754092192,
"volume_molar": 8.020121043938369,
"formula_full": "Sr2 Ca6 Mn8 O20",
"formula_reduced": "SrCa3Mn4O10",
"formula_anonymous": "AB3C4D10",
"energy": -277.52948414,
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"updated_at": "2021-11-28T01:34:57.060000Z",
"spacegroup": 1
},
{
"id": "mp-1344257",
"created_at": "2022-09-04T14:40:24.646610Z",
"structure_string": "Mg4 Ta2 Cu2 O12\n1.0\n7.516503 0.000000 0.000000\n0.000000 5.161640 0.000000\n0.000000 0.330753 5.427821\nMg Ta Cu O\n4 2 2 12\ndirect\n0.750000 0.973104 0.051059 Mg\n0.750000 0.506226 0.571756 Mg\n0.250000 0.493774 0.428244 Mg\n0.250000 0.026896 0.948941 Mg\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.434569 0.181763 0.181685 O\n0.570716 0.693983 0.325258 O\n0.565431 0.818237 0.818315 O\n0.070716 0.306017 0.674742 O\n0.250000 0.863868 0.551192 O\n0.429284 0.306017 0.674742 O\n0.929284 0.693983 0.325258 O\n0.065431 0.181763 0.181685 O\n0.750000 0.367419 0.935833 O\n0.934569 0.818237 0.818315 O\n0.250000 0.632581 0.064167 O\n0.750000 0.136132 0.448808 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cu-Mg-O-Ta",
"density": 6.136370495058112,
"density_atomic": 0.09497316961458209,
"volume": 210.58579050445022,
"volume_molar": 6.340886362368353,
"formula_full": "Mg4 Ta2 Cu2 O12",
"formula_reduced": "Mg2TaCuO6",
"formula_anonymous": "ABC2D6",
"energy": -147.79927577,
"energy_per_atom": -7.3899637885,
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"updated_at": "2021-11-28T01:35:06.008000Z",
"spacegroup": 11
},
{
"id": "mp-1520952",
"created_at": "2022-09-04T14:40:24.643919Z",
"structure_string": "Ba1 Ca1 Eu1 Sb1 O6\n1.0\n0.000000 -4.226436 -4.226436\n4.226436 0.000000 -4.226436\n4.226436 -4.226436 -0.000000\nBa Ca Eu Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n-0.000000 0.000000 -0.000000 Ca\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Sb\n0.734953 0.265047 0.265047 O\n0.265047 0.734953 0.734953 O\n0.734953 0.265047 0.734953 O\n0.265047 0.734953 0.265047 O\n0.734953 0.734953 0.265047 O\n0.265047 0.265047 0.734953 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ba-Ca-Eu-O-Sb",
"density": 6.017042625885077,
"density_atomic": 0.06622883467761166,
"volume": 150.9916345150559,
"volume_molar": 9.092928766321409,
"formula_full": "Ba1 Ca1 Eu1 Sb1 O6",
"formula_reduced": "BaCaEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -75.45794334,
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"updated_at": "2021-11-28T01:34:51.178000Z",
"spacegroup": 216
},
{
"id": "mp-639695",
"created_at": "2022-09-04T14:40:24.642865Z",
"structure_string": "Si16 O32\n1.0\n7.223698 0.000000 0.000000\n0.000000 9.109835 0.000000\n0.000000 0.000000 14.447751\nSi O\n16 32\ndirect\n0.215561 0.340765 0.141094 Si\n0.784439 0.659235 0.641094 Si\n0.215561 0.659235 0.858906 Si\n0.784439 0.340765 0.358906 Si\n0.784439 0.659235 0.858906 Si\n0.215561 0.340765 0.358906 Si\n0.784439 0.340765 0.141094 Si\n0.215561 0.659235 0.641094 Si\n0.500000 0.596647 0.143134 Si\n0.500000 0.403353 0.643134 Si\n0.500000 0.403353 0.856866 Si\n0.500000 0.596647 0.356866 Si\n0.500000 0.173225 0.020575 Si\n0.500000 0.826775 0.520575 Si\n0.500000 0.826775 0.979425 Si\n0.500000 0.173225 0.479425 Si\n0.314539 0.214026 0.079428 O\n0.685461 0.785974 0.579428 O\n0.314539 0.785974 0.920572 O\n0.685461 0.214026 0.420572 O\n0.685461 0.785974 0.920572 O\n0.314539 0.214026 0.420572 O\n0.685461 0.214026 0.079428 O\n0.314539 0.785974 0.579428 O\n0.000000 0.353292 0.111369 O\n0.000000 0.646708 0.611369 O\n0.000000 0.646708 0.888631 O\n0.000000 0.353292 0.388631 O\n0.314816 0.499024 0.122499 O\n0.685184 0.500976 0.622499 O\n0.314816 0.500976 0.877501 O\n0.685184 0.499024 0.377501 O\n0.685184 0.500976 0.877501 O\n0.314816 0.499024 0.377501 O\n0.685184 0.499024 0.122499 O\n0.314816 0.500976 0.622499 O\n0.234204 0.296097 0.250000 O\n0.765796 0.703903 0.750000 O\n0.234204 0.703903 0.750000 O\n0.765796 0.296097 0.250000 O\n0.500000 0.739501 0.077334 O\n0.500000 0.260499 0.577334 O\n0.500000 0.260499 0.922666 O\n0.500000 0.739501 0.422666 O\n0.500000 0.652392 0.250000 O\n0.500000 0.347608 0.750000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"elements": [
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],
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"density": 1.6790349861053018,
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"volume": 950.7587705077833,
"volume_molar": 11.928339885005016,
"formula_full": "Si16 O32",
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},
{
"id": "mp-1042581",
"created_at": "2022-09-04T14:40:24.633487Z",
"structure_string": "Mg2 Mo4 O8\n1.0\n1.583152 7.775327 0.000000\n-1.583152 7.775327 0.000000\n0.000000 6.313369 7.652076\nMg Mo O\n2 4 8\ndirect\n0.689256 0.689256 0.295533 Mg\n0.310744 0.310744 0.704467 Mg\n0.364859 0.364859 0.948896 Mo\n0.856860 0.856860 0.317984 Mo\n0.143140 0.143140 0.682016 Mo\n0.635141 0.635141 0.051104 Mo\n0.137835 0.137835 0.907434 O\n0.536971 0.536971 0.737715 O\n0.463029 0.463029 0.262285 O\n0.862165 0.862165 0.092566 O\n0.826817 0.826817 0.829314 O\n0.220495 0.220495 0.404732 O\n0.173183 0.173183 0.170686 O\n0.779505 0.779505 0.595268 O\n",
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"elements": [
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],
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"density": 4.939348929697238,
"density_atomic": 0.07431517221044437,
"volume": 188.3868338534566,
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"formula_full": "Mg2 Mo4 O8",
"formula_reduced": "Mg(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -114.23733699,
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"updated_at": "2021-11-28T01:35:05.816000Z",
"spacegroup": 12
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{
"id": "mp-1078586",
"created_at": "2022-09-04T14:40:24.631604Z",
"structure_string": "U3 Ga3 Co3\n1.0\n0.000000 0.000000 -3.963415\n-3.311634 -5.735917 0.000000\n-3.296704 5.727298 0.000000\nU Ga Co\n3 3 3\ndirect\n0.500000 0.579978 0.000000 U\n0.500000 0.420958 0.420078 U\n0.500000 0.000881 0.579922 U\n0.000000 0.236951 0.000000 Ga\n0.000000 0.762204 0.761175 Ga\n0.000000 0.001029 0.238825 Ga\n0.000000 0.331828 0.665650 Co\n0.000000 0.666178 0.334350 Co\n0.500000 0.999894 0.000000 Co\n",
"nsites": 9,
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],
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"density": 12.168193854866104,
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"volume": 150.11963548295802,
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"formula_full": "U3 Ga3 Co3",
"formula_reduced": "UGaCo",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:34:52.772000Z",
"spacegroup": 189
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{
"id": "mp-1222639",
"created_at": "2022-09-04T14:40:24.628347Z",
"structure_string": "Mn3 Zn2 As1 O12\n1.0\n0.000000 2.996696 0.000000\n0.583859 0.000000 7.771292\n12.065015 1.498348 -2.441588\nMn Zn As O\n3 2 1 12\ndirect\n0.996624 0.990027 0.006752 Mn\n0.585134 0.785294 0.829732 Mn\n0.412665 0.292159 0.174670 Mn\n0.177917 0.596515 0.644165 Zn\n0.796767 0.447065 0.406467 Zn\n0.386353 0.796850 0.227295 As\n0.400686 0.583885 0.198628 O\n0.623467 0.564849 0.753067 O\n0.732108 0.574503 0.535783 O\n0.257694 0.168856 0.484613 O\n0.032590 0.758976 0.934819 O\n0.961479 0.230240 0.077042 O\n0.128822 0.840742 0.742355 O\n0.860069 0.302652 0.279863 O\n0.540864 0.021092 0.918271 O\n0.434694 0.937010 0.130613 O\n0.845461 0.858447 0.309079 O\n0.208908 0.146138 0.582185 O\n",
"nsites": 18,
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"volume": 285.24439750488966,
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"formula_full": "Mn3 Zn2 As1 O12",
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"energy": -114.51349416,
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"spacegroup": 8
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{
"id": "mp-760142",
"created_at": "2022-09-04T14:40:24.627367Z",
"structure_string": "Li12 Fe5 O16\n1.0\n5.870277 0.000000 0.000000\n-2.822326 5.172695 0.000000\n-0.092710 -0.531461 9.775795\nLi Fe O\n12 5 16\ndirect\n0.669625 0.912788 0.223499 Li\n0.585342 0.789597 0.966961 Li\n0.986861 0.013198 0.029702 Li\n0.227472 0.915904 0.223521 Li\n0.900566 0.803337 0.453227 Li\n0.159591 0.779689 0.956890 Li\n0.321811 0.656734 0.721580 Li\n0.184611 0.381768 0.948297 Li\n0.717658 0.436168 0.234703 Li\n0.815438 0.656115 0.719755 Li\n0.879063 0.260405 0.446141 Li\n0.375938 0.261040 0.448512 Li\n0.326426 0.163288 0.715157 Fe\n0.385941 0.769850 0.459657 Fe\n0.659487 0.346183 0.972466 Fe\n0.196048 0.401251 0.214173 Fe\n0.833586 0.167447 0.714092 Fe\n0.664399 0.853564 0.598125 O\n0.526340 0.063178 0.357222 O\n0.193115 0.847862 0.587178 O\n0.319539 0.675037 0.102358 O\n0.522330 0.590066 0.352255 O\n0.068251 0.579613 0.345327 O\n0.819533 0.668341 0.065448 O\n0.157005 0.322761 0.604734 O\n0.971529 0.468271 0.835528 O\n0.827155 0.212445 0.087280 O\n0.042974 0.104201 0.312816 O\n0.653449 0.308809 0.617662 O\n0.004703 0.017399 0.822310 O\n0.496623 0.477346 0.846357 O\n0.330913 0.220509 0.095160 O\n0.499582 0.021415 0.853694 O\n",
"nsites": 33,
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"elements": [
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],
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{
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}