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{
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"results": [
{
"id": "mp-20279",
"created_at": "2022-09-04T14:46:16.826865Z",
"structure_string": "Nb1 In1 Se2\n1.0\n1.732308 -3.000445 0.000000\n1.732308 3.000445 0.000000\n0.000000 0.000000 9.391440\nNb In Se\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Nb\n0.666667 0.333333 0.000000 In\n0.666667 0.333333 0.678414 Se\n0.666667 0.333333 0.321586 Se\n",
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{
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"structure_string": "K2 Ca2 P2 O8\n1.0\n-3.500223 -6.409466 -0.080562\n-7.300872 0.173452 -0.080562\n-0.009992 -0.005769 -7.213664\nK Ca P O\n2 2 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.302248 0.302248 0.690417 Ca\n0.697752 0.697752 0.309583 Ca\n0.455540 0.455540 0.286161 P\n0.544460 0.544460 0.713839 P\n0.343599 0.343599 0.364011 O\n0.656401 0.656401 0.635989 O\n0.851371 0.851371 0.249301 O\n0.350094 0.684297 0.251973 O\n0.684297 0.350094 0.251973 O\n0.148629 0.148629 0.750699 O\n0.649906 0.315703 0.748027 O\n0.315703 0.649906 0.748027 O\n",
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"formula_full": "K2 Ca2 P2 O8",
"formula_reduced": "KCaPO4",
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"updated_at": "2021-11-28T01:37:30.739000Z",
"spacegroup": 12
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{
"id": "mp-1189247",
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"structure_string": "K6 Mo2 H2 S8 O2\n1.0\n0.000000 6.509136 0.000000\n0.000000 0.000000 8.284419\n9.741864 0.000000 0.000000\nK Mo H S O\n6 2 2 8 2\ndirect\n0.894525 0.740118 0.771723 K\n0.894525 0.740118 0.228277 K\n0.105475 0.240118 0.728277 K\n0.105475 0.240118 0.271723 K\n0.501149 0.498461 0.500000 K\n0.498851 0.998461 0.000000 K\n0.499445 0.990255 0.500000 Mo\n0.500555 0.490255 0.000000 Mo\n0.091066 0.666237 0.500000 H\n0.908934 0.166237 0.000000 H\n0.406416 0.851391 0.685617 S\n0.406416 0.851391 0.314383 S\n0.593584 0.351391 0.814383 S\n0.593584 0.351391 0.185617 S\n0.838765 0.021626 0.500000 S\n0.161235 0.521626 0.000000 S\n0.997290 0.520295 0.500000 S\n0.002710 0.020295 0.000000 S\n0.371344 0.179278 0.500000 O\n0.628656 0.679278 0.000000 O\n",
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"chemical_system": "H-K-Mo-O-S",
"density": 2.2664362231474455,
"density_atomic": 0.03807172296628725,
"volume": 525.3242680324746,
"volume_molar": 15.81788343367765,
"formula_full": "K6 Mo2 H2 S8 O2",
"formula_reduced": "K3MoHS4O",
"formula_anonymous": "ABCD3E4",
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"updated_at": "2021-11-28T01:37:34.748000Z",
"spacegroup": 31
},
{
"id": "mp-1191472",
"created_at": "2022-09-04T14:46:16.838780Z",
"structure_string": "Tb16 Ga6 Co2\n1.0\n5.041187 -8.731592 0.000000\n5.041187 8.731592 0.000000\n0.000000 0.000000 6.942162\nTb Ga Co\n16 6 2\ndirect\n0.827665 0.655331 0.490152 Tb\n0.344669 0.172335 0.490152 Tb\n0.827665 0.172335 0.490152 Tb\n0.172335 0.344669 0.990152 Tb\n0.655331 0.827665 0.990152 Tb\n0.172335 0.827665 0.990152 Tb\n0.666667 0.333333 0.172329 Tb\n0.333333 0.666667 0.672329 Tb\n0.536554 0.073107 0.792133 Tb\n0.926893 0.463446 0.792133 Tb\n0.536554 0.463446 0.792133 Tb\n0.463446 0.926893 0.292133 Tb\n0.073107 0.536554 0.292133 Tb\n0.463446 0.536554 0.292133 Tb\n0.000000 0.000000 0.770029 Tb\n0.000000 0.000000 0.270029 Tb\n0.836459 0.672919 0.039508 Ga\n0.327081 0.163541 0.039508 Ga\n0.836459 0.163541 0.039508 Ga\n0.163541 0.327081 0.539508 Ga\n0.672919 0.836459 0.539508 Ga\n0.163541 0.836459 0.539508 Ga\n0.666667 0.333333 0.555300 Co\n0.333333 0.666667 0.055300 Co\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Ga-Tb",
"density": 8.36583344257364,
"density_atomic": 0.0392699420244265,
"volume": 611.1544545971481,
"volume_molar": 15.335242298687726,
"formula_full": "Tb16 Ga6 Co2",
"formula_reduced": "Tb8Ga3Co",
"formula_anonymous": "AB3C8",
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"updated_at": "2021-11-28T01:37:33.741000Z",
"spacegroup": 186
},
{
"id": "mp-1246096",
"created_at": "2022-09-04T14:46:16.893682Z",
"structure_string": "Mg6 Fe4 N8\n1.0\n6.122601 -0.023835 0.030848\n-4.673844 5.972610 0.000000\n-0.056719 -0.044385 5.129688\nMg Fe N\n6 4 8\ndirect\n0.230125 0.985930 0.047509 Mg\n0.769875 0.755805 0.452491 Mg\n0.769875 0.014070 0.952491 Mg\n0.230125 0.244195 0.547509 Mg\n0.000000 0.604101 0.750000 Mg\n0.000000 0.395899 0.250000 Mg\n0.595204 0.170950 0.606765 Fe\n0.404796 0.575746 0.893235 Fe\n0.404796 0.829050 0.393235 Fe\n0.595204 0.424254 0.106765 Fe\n0.212478 0.936701 0.517983 N\n0.787522 0.724223 0.982017 N\n0.787522 0.063299 0.482017 N\n0.212478 0.275777 0.017983 N\n0.685787 0.259839 0.946223 N\n0.314213 0.574052 0.553777 N\n0.314213 0.740161 0.053777 N\n0.685787 0.425948 0.446223 N\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.272941825074425,
"density_atomic": 0.09624260561116113,
"volume": 187.02735535572992,
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"formula_full": "Mg6 Fe4 N8",
"formula_reduced": "Mg3(FeN2)2",
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"energy": -118.89532724,
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"updated_at": "2021-11-28T01:37:33.767000Z",
"spacegroup": 15
},
{
"id": "mp-1568135",
"created_at": "2022-09-04T14:46:16.829768Z",
"structure_string": "Li4 Fe2 C4 O12\n1.0\n0.001207 -8.246740 -2.706678\n-5.762224 -0.000410 -2.702936\n0.000415 -0.001943 -5.406856\nLi Fe C O\n4 2 4 12\ndirect\n0.670948 0.048130 0.478029 Li\n0.170778 0.451745 0.777698 Li\n0.828957 0.548213 0.398483 Li\n0.329036 0.951673 0.197904 Li\n0.500087 0.500136 0.129969 Fe\n0.000014 0.999771 0.880179 Fe\n0.698351 0.900354 0.006233 C\n0.198257 0.599603 0.157307 C\n0.801749 0.400257 0.954527 C\n0.301700 0.099901 0.605510 C\n0.799640 0.958764 0.752692 O\n0.753555 0.895613 0.207209 O\n0.550310 0.844989 0.055054 O\n0.050344 0.654389 0.149635 O\n0.252835 0.604431 0.354013 O\n0.300069 0.541593 0.962089 O\n0.700996 0.458958 0.801797 O\n0.745972 0.395816 0.210795 O\n0.949777 0.344371 0.856311 O\n0.449697 0.155394 0.450625 O\n0.246452 0.104139 0.857354 O\n0.200475 0.041760 0.511596 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.45282931796429,
"density_atomic": 0.08563297523807994,
"volume": 256.9103775599854,
"volume_molar": 7.032502074413535,
"formula_full": "Li4 Fe2 C4 O12",
"formula_reduced": "Li2Fe(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -164.8527294,
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"updated_at": "2021-11-28T01:37:30.012000Z",
"spacegroup": 43
},
{
"id": "mp-1219365",
"created_at": "2022-09-04T14:46:16.833587Z",
"structure_string": "Sm2 Ga2 Fe12 Co3 C1\n1.0\n4.307679 2.482562 4.193328\n-4.307679 2.482562 4.193328\n0.000000 -4.909149 4.159443\nSm Ga Fe Co C\n2 2 12 3 1\ndirect\n0.656243 0.656243 0.641588 Sm\n0.343757 0.343757 0.358412 Sm\n0.895990 0.895990 0.897253 Ga\n0.104010 0.104010 0.102747 Ga\n0.344436 0.344436 0.848922 Fe\n0.340041 0.845783 0.342702 Fe\n0.845783 0.340041 0.342702 Fe\n0.655564 0.655564 0.151078 Fe\n0.659959 0.154217 0.657298 Fe\n0.154217 0.659959 0.657298 Fe\n0.287483 0.712517 0.000000 Fe\n0.705212 0.000809 0.292370 Fe\n0.999191 0.294788 0.707630 Fe\n0.294788 0.999191 0.707630 Fe\n0.000809 0.705212 0.292370 Fe\n0.712517 0.287483 0.000000 Fe\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 C\n",
"nsites": 20,
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"density": 8.100283970400689,
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"formula_full": "Sm2 Ga2 Fe12 Co3 C1",
"formula_reduced": "Sm2Ga2Fe12Co3C",
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"energy": -149.23833742,
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},
{
"id": "mp-1175036",
"created_at": "2022-09-04T14:46:16.840211Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-2.975839 0.000000 0.000000\n1.283837 7.504261 0.000000\n-0.195243 -2.991066 -9.663189\nLi Mn Co O\n7 2 3 12\ndirect\n0.829834 0.668404 0.738851 Li\n0.168813 0.332791 0.253161 Li\n0.482593 0.987893 0.742723 Li\n0.177930 0.336769 0.753090 Li\n0.510130 0.002973 0.250900 Li\n0.822312 0.664135 0.253992 Li\n0.346819 0.674251 0.509760 Li\n0.999493 0.998425 0.998713 Mn\n0.994030 0.993922 0.499978 Mn\n0.671366 0.335318 0.000809 Co\n0.328371 0.665122 0.000847 Co\n0.670279 0.344462 0.495528 Co\n0.372071 0.825395 0.881693 O\n0.737072 0.481690 0.383884 O\n0.103031 0.170393 0.886042 O\n0.756142 0.496955 0.885029 O\n0.053351 0.172588 0.388871 O\n0.434669 0.856144 0.390519 O\n0.272792 0.477041 0.613400 O\n0.627143 0.171186 0.116833 O\n0.926606 0.849550 0.618838 O\n0.566916 0.156124 0.601983 O\n0.900654 0.832864 0.115799 O\n0.247586 0.505607 0.118760 O\n",
"nsites": 24,
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],
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"density": 4.05725552258727,
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"volume": 215.793239898759,
"volume_molar": 5.414738607194896,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.9922538,
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"spacegroup": 1
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{
"id": "mp-1236742",
"created_at": "2022-09-04T14:46:16.881306Z",
"structure_string": "Li1 Mn2 P4 O14\n1.0\n5.120252 0.163070 -0.299247\n-1.595230 6.043940 -0.113688\n-1.425203 -3.760577 8.808731\nLi Mn P O\n1 2 4 14\ndirect\n0.198652 0.694357 0.040207 Li\n0.089299 0.601653 0.368940 Mn\n0.913241 0.403651 0.640206 Mn\n0.248581 0.143910 0.378887 P\n0.593935 0.698903 0.857723 P\n0.402480 0.303252 0.141322 P\n0.746480 0.861960 0.628382 P\n0.066236 0.891677 0.346392 O\n0.070242 0.315450 0.412241 O\n0.308490 0.515080 0.745750 O\n0.222783 0.471879 0.159809 O\n0.335733 0.142799 0.969570 O\n0.473603 0.756748 0.492884 O\n0.677564 0.894247 0.785612 O\n0.293795 0.111095 0.214079 O\n0.531220 0.242544 0.503711 O\n0.581629 0.836331 0.019316 O\n0.827425 0.580945 0.858326 O\n0.711519 0.439708 0.231053 O\n0.929302 0.691882 0.597709 O\n0.927790 0.110263 0.656490 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
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"density_atomic": 0.07825445967186362,
"volume": 268.35531275862286,
"volume_molar": 7.695587938696433,
"formula_full": "Li1 Mn2 P4 O14",
"formula_reduced": "LiMn2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -161.90353748,
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"updated_at": "2021-11-28T01:37:34.184000Z",
"spacegroup": 1
},
{
"id": "mp-1079049",
"created_at": "2022-09-04T14:46:16.884727Z",
"structure_string": "Ir1 N4 Cl4\n1.0\n5.636767 0.000000 0.000000\n-0.298344 6.134321 0.000000\n-2.315475 -2.889161 6.411351\nIr N Cl\n1 4 4\ndirect\n0.560379 0.362721 0.725423 Ir\n0.531314 0.264979 0.427000 N\n0.729011 0.589673 0.277198 N\n0.792369 0.292640 0.900792 N\n0.424766 0.597537 0.844282 N\n0.231302 0.045130 0.613583 Cl\n0.898842 0.699283 0.820158 Cl\n0.478884 0.671587 0.318468 Cl\n0.751232 0.294850 0.344395 Cl\n",
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"density": 2.9216601856170796,
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"volume": 221.6900162594083,
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"formula_full": "Ir1 N4 Cl4",
"formula_reduced": "Ir(NCl)4",
"formula_anonymous": "AB4C4",
"energy": -42.20536442,
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{
"id": "mp-1216812",
"created_at": "2022-09-04T14:46:16.886243Z",
"structure_string": "U2 Cu1 Si3\n1.0\n-1.977529 1.998199 6.923019\n1.977529 -1.998199 6.923019\n1.977529 1.998199 -6.923019\nU Cu Si\n2 1 3\ndirect\n0.129998 0.129998 0.000000 U\n0.367478 0.867478 0.500000 U\n0.960283 0.460283 0.500000 Cu\n0.707632 0.707632 0.000000 Si\n0.538452 0.538452 0.000000 Si\n0.796156 0.296156 0.500000 Si\n",
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"elements": [
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],
"chemical_system": "Cu-Si-U",
"density": 9.467151955023551,
"density_atomic": 0.05483200632715028,
"volume": 109.42514056847628,
"volume_molar": 10.982893319769177,
"formula_full": "U2 Cu1 Si3",
"formula_reduced": "U2CuSi3",
"formula_anonymous": "AB2C3",
"energy": -44.37158516,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -44.58458516,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:30.960000Z",
"spacegroup": 44
},
{
"id": "mp-1214890",
"created_at": "2022-09-04T14:46:16.608719Z",
"structure_string": "Al2 Co2 O12 F12\n1.0\n-0.320024 0.000000 -5.523564\n-5.075400 -6.117735 0.542010\n-5.075400 6.117735 0.542010\nAl Co O F\n2 2 12 12\ndirect\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.685993 0.456494 0.456494 O\n0.314007 0.543506 0.543506 O\n0.000000 0.851129 0.148871 O\n0.000000 0.148871 0.851129 O\n0.175985 0.853146 0.853146 O\n0.824015 0.146854 0.146854 O\n0.748946 0.886819 0.886819 O\n0.251054 0.113181 0.113181 O\n0.958490 0.530787 0.728643 O\n0.041510 0.469213 0.271357 O\n0.041510 0.271357 0.469213 O\n0.958490 0.728643 0.530787 O\n0.582759 0.519898 0.783791 F\n0.417241 0.480102 0.216209 F\n0.417241 0.216209 0.480102 F\n0.582759 0.783791 0.519898 F\n0.791136 0.594427 0.086385 F\n0.208864 0.405573 0.913615 F\n0.208864 0.913615 0.405573 F\n0.791136 0.086385 0.594427 F\n0.373232 0.713212 0.029648 F\n0.626768 0.286788 0.970352 F\n0.626768 0.970352 0.286788 F\n0.373232 0.029648 0.713212 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Al",
"Co",
"O",
"F"
],
"chemical_system": "Al-Co-F-O",
"density": 2.8473259731442266,
"density_atomic": 0.08112764769555413,
"volume": 345.1351147894114,
"volume_molar": 7.423043723144975,
"formula_full": "Al2 Co2 O12 F12",
"formula_reduced": "AlCo(OF)6",
"formula_anonymous": "ABC6D6",
"energy": -130.24857847,
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"updated_at": "2021-11-28T01:37:23.685000Z",
"spacegroup": 12
}
]
}