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{
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"results": [
{
"id": "mp-557387",
"created_at": "2022-09-04T14:48:23.567008Z",
"structure_string": "Sr4 Tm2 Nb2 O12\n1.0\n5.906264 0.000000 0.000000\n0.000000 5.939490 0.000000\n0.000000 0.000000 8.355410\nSr Tm Nb O\n4 2 2 12\ndirect\n0.504220 0.980802 0.748381 Sr\n0.004220 0.519198 0.248381 Sr\n0.004220 0.480802 0.751619 Sr\n0.504220 0.019198 0.251619 Sr\n0.003653 0.000000 0.500000 Tm\n0.503653 0.500000 0.000000 Tm\n0.003239 0.000000 0.000000 Nb\n0.503239 0.500000 0.500000 Nb\n0.274208 0.249732 0.508661 O\n0.481921 0.513398 0.739680 O\n0.774208 0.250268 0.008661 O\n0.481921 0.486602 0.260320 O\n0.774208 0.749732 0.991339 O\n0.274208 0.750268 0.491339 O\n0.252305 0.230569 0.995974 O\n0.752305 0.730569 0.504026 O\n0.981921 0.013398 0.760320 O\n0.252305 0.769431 0.004026 O\n0.752305 0.269431 0.495974 O\n0.981921 0.986602 0.239680 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Nb-O-Sr-Tm",
"density": 6.040032196060642,
"density_atomic": 0.0682339038722702,
"volume": 293.1094201709286,
"volume_molar": 8.825730931756578,
"formula_full": "Sr4 Tm2 Nb2 O12",
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"updated_at": "2021-11-28T01:39:28.128000Z",
"spacegroup": 34
},
{
"id": "mp-25082",
"created_at": "2022-09-04T14:40:08.097948Z",
"structure_string": "Mo4 C24 O24\n1.0\n6.566807 0.000000 0.000000\n0.000000 11.557849 0.000000\n0.000000 0.000000 12.171909\nMo C O\n4 24 24\ndirect\n0.435408 0.250000 0.373114 Mo\n0.935408 0.750000 0.126886 Mo\n0.564592 0.750000 0.626886 Mo\n0.064592 0.250000 0.873114 Mo\n0.439503 0.621894 0.726820 C\n0.671595 0.750000 0.221214 C\n0.812052 0.623046 0.025757 C\n0.187948 0.123046 0.974243 C\n0.700222 0.250000 0.467176 C\n0.171595 0.250000 0.278786 C\n0.799778 0.250000 0.967176 C\n0.560497 0.121894 0.273180 C\n0.939503 0.121894 0.773180 C\n0.560497 0.378106 0.273180 C\n0.439503 0.878106 0.726820 C\n0.939503 0.378106 0.773180 C\n0.299778 0.750000 0.532824 C\n0.187948 0.376954 0.974243 C\n0.328405 0.250000 0.778786 C\n0.828405 0.750000 0.721214 C\n0.687948 0.876954 0.525757 C\n0.312052 0.376954 0.474243 C\n0.200222 0.750000 0.032824 C\n0.060497 0.878106 0.226820 C\n0.812052 0.876954 0.025757 C\n0.312052 0.123046 0.474243 C\n0.687948 0.623046 0.525757 C\n0.060497 0.621894 0.226820 C\n0.369090 0.949798 0.781319 O\n0.755557 0.947445 0.468689 O\n0.024328 0.250000 0.226111 O\n0.848829 0.250000 0.518579 O\n0.975672 0.750000 0.773889 O\n0.744443 0.552555 0.968689 O\n0.755557 0.552555 0.468689 O\n0.130910 0.949798 0.281319 O\n0.651171 0.250000 0.018579 O\n0.244443 0.052555 0.531311 O\n0.255557 0.447445 0.031311 O\n0.630910 0.050202 0.218681 O\n0.744443 0.947445 0.968689 O\n0.869090 0.449798 0.718681 O\n0.130910 0.550202 0.281319 O\n0.524328 0.750000 0.273889 O\n0.244443 0.447445 0.531311 O\n0.869090 0.050202 0.718681 O\n0.151171 0.750000 0.481421 O\n0.255557 0.052555 0.031311 O\n0.630910 0.449798 0.218681 O\n0.369090 0.550202 0.781319 O\n0.348829 0.750000 0.981421 O\n0.475672 0.250000 0.726111 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Mo",
"C",
"O"
],
"chemical_system": "C-Mo-O",
"density": 1.898121625586317,
"density_atomic": 0.05628768380329574,
"volume": 923.8255420443381,
"volume_molar": 10.698860484373661,
"formula_full": "Mo4 C24 O24",
"formula_reduced": "Mo(CO)6",
"formula_anonymous": "AB6C6",
"energy": -428.7196951899999,
"energy_per_atom": -8.244609522884614,
"energy_above_hull": null,
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"energy_uncorrected": -399.42369519,
"band_gap": 2.8566000000000003,
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"total_magnetization": 5e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.681000Z",
"spacegroup": 62
},
{
"id": "mp-1520168",
"created_at": "2022-09-04T14:39:08.762558Z",
"structure_string": "Na1 Ca1 Tb1 W1 O6\n1.0\n0.000000 -4.163277 -4.163277\n4.163277 0.000000 -4.163277\n4.163277 -4.163277 0.000000\nNa Ca Tb W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Ca\n-0.000000 -0.000000 -0.000000 Tb\n0.500000 0.500000 0.500000 W\n0.733187 0.266813 0.266813 O\n0.266813 0.733187 0.733187 O\n0.733187 0.266813 0.733187 O\n0.266813 0.733187 0.266813 O\n0.733187 0.733187 0.266813 O\n0.266813 0.266813 0.733187 O\n",
"nsites": 10,
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"elements": [
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"Tb",
"W",
"O"
],
"chemical_system": "Ca-Na-O-Tb-W",
"density": 5.773901681703833,
"density_atomic": 0.0692889663476263,
"volume": 144.32312281625747,
"volume_molar": 8.6913416052227,
"formula_full": "Na1 Ca1 Tb1 W1 O6",
"formula_reduced": "NaCaTbWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.89680778,
"energy_per_atom": -7.889680778000001,
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"updated_at": "2021-11-28T01:34:33.435000Z",
"spacegroup": 216
},
{
"id": "mp-667320",
"created_at": "2022-09-04T14:40:38.824499Z",
"structure_string": "Se32 Cl128\n1.0\n16.941885 0.000000 0.000000\n0.000000 16.941885 0.000000\n0.000000 0.000000 16.941885\nSe Cl\n32 128\ndirect\n0.091474 0.598611 0.669436 Se\n0.830564 0.901389 0.591474 Se\n0.088303 0.911697 0.911697 Se\n0.401389 0.669436 0.908526 Se\n0.591474 0.830564 0.901389 Se\n0.908526 0.401389 0.669436 Se\n0.401389 0.330564 0.091474 Se\n0.598611 0.669436 0.091474 Se\n0.588303 0.411697 0.411697 Se\n0.169436 0.901389 0.408526 Se\n0.911697 0.911697 0.088303 Se\n0.411697 0.588303 0.411697 Se\n0.098611 0.591474 0.169436 Se\n0.830564 0.098611 0.408526 Se\n0.330564 0.091474 0.401389 Se\n0.330564 0.908526 0.598611 Se\n0.408526 0.169436 0.901389 Se\n0.669436 0.908526 0.401389 Se\n0.908526 0.598611 0.330564 Se\n0.901389 0.408526 0.169436 Se\n0.669436 0.091474 0.598611 Se\n0.088303 0.088303 0.088303 Se\n0.411697 0.411697 0.588303 Se\n0.588303 0.588303 0.588303 Se\n0.408526 0.830564 0.098611 Se\n0.901389 0.591474 0.830564 Se\n0.098611 0.408526 0.830564 Se\n0.911697 0.088303 0.911697 Se\n0.169436 0.098611 0.591474 Se\n0.598611 0.330564 0.908526 Se\n0.091474 0.401389 0.330564 Se\n0.591474 0.169436 0.098611 Se\n0.038423 0.098935 0.595561 Cl\n0.279391 0.187031 0.902807 Cl\n0.279391 0.812969 0.097193 Cl\n0.281462 0.583744 0.421392 Cl\n0.170223 0.071477 0.421296 Cl\n0.781462 0.078608 0.916256 Cl\n0.576946 0.423054 0.576946 Cl\n0.318328 0.076298 0.272707 Cl\n0.598935 0.538423 0.095561 Cl\n0.098935 0.404439 0.961577 Cl\n0.829777 0.071477 0.578704 Cl\n0.187031 0.097193 0.720609 Cl\n0.538423 0.095561 0.598935 Cl\n0.595561 0.038423 0.098935 Cl\n0.227293 0.576298 0.181672 Cl\n0.923054 0.076946 0.076946 Cl\n0.401065 0.538423 0.904439 Cl\n0.904439 0.598935 0.461577 Cl\n0.428523 0.329777 0.921296 Cl\n0.318328 0.923702 0.727293 Cl\n0.218538 0.921392 0.916256 Cl\n0.781462 0.921392 0.083744 Cl\n0.576946 0.576946 0.423054 Cl\n0.718538 0.416256 0.421392 Cl\n0.329777 0.078704 0.571477 Cl\n0.095561 0.401065 0.461577 Cl\n0.401065 0.461577 0.095561 Cl\n0.687031 0.220609 0.597193 Cl\n0.670223 0.921296 0.571477 Cl\n0.720609 0.187031 0.097193 Cl\n0.578704 0.170223 0.928523 Cl\n0.901065 0.404439 0.038423 Cl\n0.404439 0.038423 0.901065 Cl\n0.571477 0.329777 0.078704 Cl\n0.329777 0.921296 0.428523 Cl\n0.281462 0.416256 0.578608 Cl\n0.718538 0.583744 0.578608 Cl\n0.576298 0.818328 0.772707 Cl\n0.538423 0.904439 0.401065 Cl\n0.921296 0.428523 0.329777 Cl\n0.670223 0.078704 0.428523 Cl\n0.423054 0.423054 0.423054 Cl\n0.076298 0.727293 0.681672 Cl\n0.921392 0.083744 0.781462 Cl\n0.583744 0.421392 0.281462 Cl\n0.818328 0.772707 0.576298 Cl\n0.312969 0.220609 0.402807 Cl\n0.595561 0.961577 0.901065 Cl\n0.961577 0.098935 0.404439 Cl\n0.181672 0.227293 0.576298 Cl\n0.083744 0.218538 0.078608 Cl\n0.097193 0.720609 0.187031 Cl\n0.772707 0.576298 0.818328 Cl\n0.928523 0.421296 0.829777 Cl\n0.220609 0.402807 0.312969 Cl\n0.181672 0.772707 0.423702 Cl\n0.272707 0.681672 0.923702 Cl\n0.170223 0.928523 0.578704 Cl\n0.681672 0.923702 0.272707 Cl\n0.571477 0.670223 0.921296 Cl\n0.829777 0.928523 0.421296 Cl\n0.095561 0.598935 0.538423 Cl\n0.423054 0.576946 0.576946 Cl\n0.416256 0.578608 0.281462 Cl\n0.902807 0.279391 0.187031 Cl\n0.038423 0.901065 0.404439 Cl\n0.421392 0.281462 0.583744 Cl\n0.597193 0.687031 0.220609 Cl\n0.916256 0.781462 0.078608 Cl\n0.720609 0.812969 0.902807 Cl\n0.901065 0.595561 0.961577 Cl\n0.078608 0.916256 0.781462 Cl\n0.227293 0.423702 0.818328 Cl\n0.779391 0.402807 0.687031 Cl\n0.461577 0.095561 0.401065 Cl\n0.779391 0.597193 0.312969 Cl\n0.421296 0.170223 0.071477 Cl\n0.923702 0.727293 0.318328 Cl\n0.076946 0.076946 0.923054 Cl\n0.923054 0.923054 0.923054 Cl\n0.923702 0.272707 0.681672 Cl\n0.423702 0.818328 0.227293 Cl\n0.961577 0.901065 0.595561 Cl\n0.928523 0.578704 0.170223 Cl\n0.902807 0.720609 0.812969 Cl\n0.812969 0.902807 0.720609 Cl\n0.272707 0.318328 0.076298 Cl\n0.423702 0.181672 0.772707 Cl\n0.076298 0.272707 0.318328 Cl\n0.076946 0.923054 0.076946 Cl\n0.461577 0.904439 0.598935 Cl\n0.921296 0.571477 0.670223 Cl\n0.583744 0.578608 0.718538 Cl\n0.421296 0.829777 0.928523 Cl\n0.578608 0.718538 0.583744 Cl\n0.220609 0.597193 0.687031 Cl\n0.098935 0.595561 0.038423 Cl\n0.428523 0.670223 0.078704 Cl\n0.097193 0.279391 0.812969 Cl\n0.916256 0.218538 0.921392 Cl\n0.421392 0.718538 0.416256 Cl\n0.071477 0.421296 0.170223 Cl\n0.578704 0.829777 0.071477 Cl\n0.404439 0.961577 0.098935 Cl\n0.681672 0.076298 0.727293 Cl\n0.078704 0.571477 0.329777 Cl\n0.598935 0.461577 0.904439 Cl\n0.687031 0.779391 0.402807 Cl\n0.904439 0.401065 0.538423 Cl\n0.402807 0.312969 0.220609 Cl\n0.312969 0.779391 0.597193 Cl\n0.078704 0.428523 0.670223 Cl\n0.578608 0.281462 0.416256 Cl\n0.078608 0.083744 0.218538 Cl\n0.818328 0.227293 0.423702 Cl\n0.921392 0.916256 0.218538 Cl\n0.187031 0.902807 0.279391 Cl\n0.218538 0.078608 0.083744 Cl\n0.727293 0.318328 0.923702 Cl\n0.727293 0.681672 0.076298 Cl\n0.071477 0.578704 0.829777 Cl\n0.772707 0.423702 0.181672 Cl\n0.576298 0.181672 0.227293 Cl\n0.812969 0.097193 0.279391 Cl\n0.597193 0.312969 0.779391 Cl\n0.402807 0.687031 0.779391 Cl\n0.083744 0.781462 0.921392 Cl\n0.416256 0.421392 0.718538 Cl\n",
"nsites": 160,
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"elements": [
"Se",
"Cl"
],
"chemical_system": "Cl-Se",
"density": 2.4124475468818805,
"density_atomic": 0.032902946724358124,
"volume": 4862.786343739591,
"volume_molar": 18.302739904878475,
"formula_full": "Se32 Cl128",
"formula_reduced": "SeCl4",
"formula_anonymous": "AB4",
"energy": -479.82728102,
"energy_per_atom": -2.9989205063749997,
"energy_above_hull": null,
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"band_gap": 2.8566,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:35:06.878000Z",
"spacegroup": 218
},
{
"id": "mp-863746",
"created_at": "2022-09-04T14:45:42.375527Z",
"structure_string": "Tb2 Br6\n1.0\n5.147088 -8.915018 0.000000\n5.147088 8.915018 0.000000\n0.000000 0.000000 3.774791\nTb Br\n2 6\ndirect\n0.333333 0.666667 0.750000 Tb\n0.666667 0.333333 0.250000 Tb\n0.213701 0.427401 0.250000 Br\n0.572599 0.786299 0.250000 Br\n0.213701 0.786299 0.250000 Br\n0.786299 0.572599 0.750000 Br\n0.427401 0.213701 0.750000 Br\n0.786299 0.213701 0.750000 Br\n",
"nsites": 8,
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"elements": [
"Tb",
"Br"
],
"chemical_system": "Br-Tb",
"density": 3.8216451205552264,
"density_atomic": 0.023093154576412936,
"volume": 346.42300485751315,
"volume_molar": 26.07760122192635,
"formula_full": "Tb2 Br6",
"formula_reduced": "TbBr3",
"formula_anonymous": "AB3",
"energy": -37.12277259,
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"updated_at": "2021-11-28T01:37:15.830000Z",
"spacegroup": 194
},
{
"id": "mp-772178",
"created_at": "2022-09-04T14:46:14.362520Z",
"structure_string": "Li8 Fe4 Sn4 P8 O32\n1.0\n0.001194 6.275443 -0.000557\n0.042428 -0.001104 9.718312\n11.277123 0.002914 -4.801467\nLi Fe Sn P O\n8 4 4 8 32\ndirect\n0.000120 0.999827 0.000039 Li\n0.000141 0.499865 0.999823 Li\n0.499748 0.999842 0.999967 Li\n0.500378 0.500087 0.999742 Li\n0.999840 0.500016 0.500050 Li\n0.999951 0.000024 0.500135 Li\n0.500007 0.500068 0.500157 Li\n0.500049 0.999871 0.499961 Li\n0.250066 0.121890 0.295059 Fe\n0.749763 0.878641 0.705275 Fe\n0.250138 0.620403 0.294499 Fe\n0.750060 0.379417 0.705407 Fe\n0.750175 0.353145 0.220308 Sn\n0.750359 0.853779 0.220585 Sn\n0.249671 0.647181 0.779590 Sn\n0.249885 0.146183 0.779225 Sn\n0.250057 0.234044 0.112059 P\n0.250392 0.734149 0.112132 P\n0.749662 0.765883 0.887984 P\n0.749986 0.265860 0.887736 P\n0.749960 0.672013 0.423277 P\n0.750053 0.172173 0.423470 P\n0.249898 0.327944 0.576732 P\n0.249947 0.827807 0.576563 P\n0.750234 0.378605 0.019052 O\n0.750092 0.878651 0.019193 O\n0.249836 0.621157 0.980813 O\n0.249754 0.121219 0.980839 O\n0.250360 0.398777 0.128784 O\n0.250115 0.898826 0.128655 O\n0.749837 0.601167 0.871219 O\n0.749559 0.101170 0.871049 O\n0.749905 0.328597 0.418928 O\n0.749972 0.828466 0.418908 O\n0.249885 0.671458 0.581254 O\n0.250004 0.171543 0.581194 O\n0.250015 0.327662 0.449762 O\n0.249962 0.827683 0.449770 O\n0.749920 0.672088 0.550213 O\n0.749868 0.172285 0.550297 O\n0.052499 0.190061 0.171578 O\n0.053356 0.690291 0.172060 O\n0.447465 0.189664 0.171383 O\n0.448105 0.690213 0.171456 O\n0.551897 0.810166 0.828854 O\n0.552853 0.310195 0.828333 O\n0.946941 0.810063 0.828381 O\n0.947450 0.309754 0.828225 O\n0.549135 0.577247 0.358820 O\n0.549534 0.077100 0.358879 O\n0.950802 0.577197 0.358792 O\n0.951065 0.077440 0.359121 O\n0.048898 0.422637 0.641010 O\n0.049212 0.922847 0.641130 O\n0.450464 0.422891 0.641198 O\n0.450701 0.922769 0.641074 O\n",
"nsites": 56,
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"elements": [
"Li",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Sn",
"density": 3.647513403241426,
"density_atomic": 0.08127331580868853,
"volume": 689.0330416913212,
"volume_molar": 7.409739223850151,
"formula_full": "Li8 Fe4 Sn4 P8 O32",
"formula_reduced": "Li2FeSn(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -401.92949641,
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"band_gap": 2.8562,
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"updated_at": "2021-11-28T01:37:26.824000Z",
"spacegroup": 11
},
{
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