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{
"id": "mp-1221421",
"created_at": "2022-09-04T14:39:47.152533Z",
"structure_string": "Na1 Nb6 S8\n1.0\n4.813799 -8.337744 0.000000\n4.813799 8.337744 0.000000\n0.000000 0.000000 3.432087\nNa Nb S\n1 6 8\ndirect\n0.000000 0.000000 0.500000 Na\n0.487364 0.374934 0.749701 Nb\n0.625066 0.112430 0.749701 Nb\n0.887570 0.512636 0.749701 Nb\n0.512636 0.625066 0.250299 Nb\n0.374934 0.887570 0.250299 Nb\n0.112430 0.487364 0.250299 Nb\n0.333333 0.666667 0.750119 S\n0.666667 0.333333 0.249881 S\n0.340747 0.054318 0.750686 S\n0.945682 0.286429 0.750686 S\n0.713571 0.659253 0.750686 S\n0.659253 0.945682 0.249314 S\n0.054318 0.713571 0.249314 S\n0.286429 0.340747 0.249314 S\n",
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{
"id": "mp-1228693",
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"structure_string": "Ba12 Ca12 Mo8 N32\n1.0\n0.000000 -9.705864 0.000000\n-10.360194 0.000000 0.000000\n0.000000 0.000000 -11.902643\nBa Ca Mo N\n12 12 8 32\ndirect\n0.314309 0.762381 0.616651 Ba\n0.185691 0.262381 0.383349 Ba\n0.814309 0.237619 0.883349 Ba\n0.685691 0.737619 0.116651 Ba\n0.681116 0.232805 0.379663 Ba\n0.818884 0.732805 0.620337 Ba\n0.181116 0.767195 0.120337 Ba\n0.318884 0.267195 0.879663 Ba\n0.628452 0.028493 0.647610 Ba\n0.871548 0.528493 0.352390 Ba\n0.128452 0.971507 0.852390 Ba\n0.371548 0.471507 0.147610 Ba\n0.967635 0.121741 0.599906 Ca\n0.532365 0.621741 0.400094 Ca\n0.467635 0.878259 0.900094 Ca\n0.032365 0.378259 0.099906 Ca\n0.031322 0.881011 0.395880 Ca\n0.468678 0.381011 0.604120 Ca\n0.531322 0.118989 0.104120 Ca\n0.968678 0.618989 0.895880 Ca\n0.386290 0.955126 0.364823 Ca\n0.113710 0.455126 0.635177 Ca\n0.886290 0.044874 0.135177 Ca\n0.613710 0.544874 0.864823 Ca\n0.293071 0.098727 0.611314 Mo\n0.206929 0.598727 0.388686 Mo\n0.793071 0.901273 0.888686 Mo\n0.706929 0.401273 0.111314 Mo\n0.704289 0.905243 0.379607 Mo\n0.795711 0.405243 0.620393 Mo\n0.204289 0.094757 0.120393 Mo\n0.295711 0.594757 0.879607 Mo\n0.374896 0.999521 0.727113 N\n0.125104 0.499521 0.272887 N\n0.874896 0.000479 0.772887 N\n0.625104 0.500479 0.227113 N\n0.611370 0.003950 0.270558 N\n0.888630 0.503950 0.729442 N\n0.111370 0.996050 0.229442 N\n0.388630 0.496050 0.770558 N\n0.186168 0.232043 0.674000 N\n0.313832 0.732043 0.326000 N\n0.686168 0.767957 0.826000 N\n0.813832 0.267957 0.174000 N\n0.814974 0.779365 0.314259 N\n0.685026 0.279365 0.685741 N\n0.314974 0.220635 0.185741 N\n0.185026 0.720635 0.814259 N\n0.174725 0.992201 0.526907 N\n0.325275 0.492201 0.473093 N\n0.674725 0.007799 0.973093 N\n0.825275 0.507799 0.026907 N\n0.824139 0.010343 0.465301 N\n0.675861 0.510343 0.534699 N\n0.324139 0.989657 0.034699 N\n0.175861 0.489657 0.965301 N\n0.428166 0.163298 0.512479 N\n0.071834 0.663298 0.487521 N\n0.928166 0.836702 0.987521 N\n0.571834 0.336702 0.012479 N\n0.567612 0.836140 0.476070 N\n0.932388 0.336140 0.523930 N\n0.067612 0.163860 0.023930 N\n0.432388 0.663860 0.976070 N\n",
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"elements": [
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],
"chemical_system": "Ba-Ca-Mo-N",
"density": 4.640310677792296,
"density_atomic": 0.053472990961565006,
"volume": 1196.865910231233,
"volume_molar": 11.262023409778141,
"formula_full": "Ba12 Ca12 Mo8 N32",
"formula_reduced": "Ba3Ca3(MoN4)2",
"formula_anonymous": "A2B3C3D8",
"energy": -471.75710996,
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"updated_at": "2021-11-28T01:34:23.520000Z",
"spacegroup": 19
},
{
"id": "mp-772572",
"created_at": "2022-09-04T14:39:41.140956Z",
"structure_string": "Rb12 Co4 O14\n1.0\n9.542054 0.000000 0.000000\n0.000000 6.914675 0.000000\n0.000000 6.597987 9.672439\nRb Co O\n12 4 14\ndirect\n0.790921 0.590501 0.283960 Rb\n0.646507 0.952589 0.919112 Rb\n0.529524 0.200160 0.551932 Rb\n0.029524 0.799840 0.948068 Rb\n0.290921 0.409499 0.216040 Rb\n0.146507 0.047411 0.580888 Rb\n0.853493 0.952589 0.419112 Rb\n0.709079 0.590501 0.783960 Rb\n0.970476 0.200160 0.051932 Rb\n0.470476 0.799840 0.448068 Rb\n0.353493 0.047411 0.080888 Rb\n0.209079 0.409499 0.716040 Rb\n0.860689 0.320757 0.629833 Co\n0.360689 0.679243 0.870167 Co\n0.639311 0.320757 0.129833 Co\n0.139311 0.679243 0.370167 Co\n0.000000 0.500000 0.500000 O\n0.090367 0.748048 0.202377 O\n0.293810 0.497059 0.429216 O\n0.333055 0.943610 0.864408 O\n0.833055 0.056390 0.635592 O\n0.793810 0.502941 0.070784 O\n0.590367 0.251952 0.297623 O\n0.500000 0.500000 0.000000 O\n0.409633 0.748048 0.702377 O\n0.206190 0.497059 0.929216 O\n0.166945 0.943610 0.364408 O\n0.666945 0.056390 0.135592 O\n0.706190 0.502941 0.570784 O\n0.909633 0.251952 0.797623 O\n",
"nsites": 30,
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"elements": [
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"Co",
"O"
],
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"density": 3.8647796850125005,
"density_atomic": 0.047007982541946755,
"volume": 638.1894813977609,
"volume_molar": 12.81088962842906,
"formula_full": "Rb12 Co4 O14",
"formula_reduced": "Rb6Co2O7",
"formula_anonymous": "A2B6C7",
"energy": -154.31768154999995,
"energy_per_atom": -5.143922718333331,
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"updated_at": "2021-11-28T01:34:23.519000Z",
"spacegroup": 14
},
{
"id": "mp-1111457",
"created_at": "2022-09-04T14:39:05.401532Z",
"structure_string": "Cs1 Rb2 Mo1 F6\n1.0\n6.882826 0.000000 0.000000\n3.441413 5.960702 0.000000\n3.441413 1.986901 5.619804\nCs Rb Mo F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Mo\n0.213348 0.786652 0.213348 F\n0.786652 0.786652 0.213348 F\n0.786652 0.213348 0.786652 F\n0.786652 0.213348 0.213348 F\n0.213348 0.786652 0.786652 F\n0.213348 0.213348 0.786652 F\n",
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"elements": [
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"F"
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"density_atomic": 0.043372517418706895,
"volume": 230.5607466466063,
"volume_molar": 13.884692700365612,
"formula_full": "Cs1 Rb2 Mo1 F6",
"formula_reduced": "CsRb2MoF6",
"formula_anonymous": "ABC2D6",
"energy": -54.07515076,
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"updated_at": "2021-11-28T01:34:23.510000Z",
"spacegroup": 225
},
{
"id": "mp-1224930",
"created_at": "2022-09-04T14:39:21.477651Z",
"structure_string": "Ga1 Fe7 N2\n1.0\n0.000000 3.698218 3.698218\n3.698218 0.000000 3.698218\n3.698218 3.698218 0.000000\nGa Fe N\n1 7 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n",
"nsites": 10,
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"elements": [
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"Fe",
"N"
],
"chemical_system": "Fe-Ga-N",
"density": 8.021225484751588,
"density_atomic": 0.0988535977868199,
"volume": 101.15969700531521,
"volume_molar": 6.091979346049587,
"formula_full": "Ga1 Fe7 N2",
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},
{
"id": "mp-1188211",
"created_at": "2022-09-04T14:39:46.559823Z",
"structure_string": "U4 Si10 Ru6\n1.0\n5.902889 5.582515 0.000000\n-5.902889 5.582515 0.000000\n0.000000 2.807679 4.970588\nU Si Ru\n4 10 6\ndirect\n0.867958 0.594587 0.763108 U\n0.405413 0.132042 0.736892 U\n0.132042 0.405413 0.236892 U\n0.594587 0.867958 0.263108 U\n0.064707 0.262968 0.834658 Si\n0.737032 0.935293 0.665342 Si\n0.935293 0.737032 0.165342 Si\n0.262968 0.064707 0.334658 Si\n0.204342 0.795658 0.750000 Si\n0.795658 0.204342 0.250000 Si\n0.513836 0.486164 0.750000 Si\n0.486164 0.513836 0.250000 Si\n0.778864 0.221136 0.750000 Si\n0.221136 0.778864 0.250000 Si\n0.255176 0.544227 0.635062 Ru\n0.455773 0.744824 0.864938 Ru\n0.744824 0.455773 0.364938 Ru\n0.544227 0.255176 0.135062 Ru\n0.999684 0.000316 0.750000 Ru\n0.000316 0.999684 0.250000 Ru\n",
"nsites": 20,
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"elements": [
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},
{
"id": "mp-555245",
"created_at": "2022-09-04T14:39:38.811590Z",
"structure_string": "Ba4 Nd1 Mn3 O12\n1.0\n10.066096 -2.957192 0.000000\n10.066096 2.957192 0.000000\n9.197340 0.000000 5.047793\nBa Nd Mn O\n4 1 3 12\ndirect\n0.130708 0.130708 0.130708 Ba\n0.869292 0.869292 0.869292 Ba\n0.279505 0.279505 0.279505 Ba\n0.720495 0.720495 0.720495 Ba\n0.000000 0.000000 0.000000 Nd\n0.586437 0.586437 0.586437 Mn\n0.500000 0.500000 0.500000 Mn\n0.413563 0.413563 0.413563 Mn\n0.225851 0.689336 0.225851 O\n0.165916 0.605487 0.605487 O\n0.834084 0.394513 0.394513 O\n0.310664 0.774149 0.774149 O\n0.774149 0.774149 0.310664 O\n0.605487 0.605487 0.165916 O\n0.689336 0.225851 0.225851 O\n0.605487 0.165916 0.605487 O\n0.774149 0.310664 0.774149 O\n0.394513 0.834084 0.394513 O\n0.394513 0.394513 0.834084 O\n0.225851 0.225851 0.689336 O\n",
"nsites": 20,
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"density": 5.8038192871964105,
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"volume": 300.51913027158866,
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"formula_full": "Ba4 Nd1 Mn3 O12",
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"energy": -152.00888236999998,
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{
"id": "mp-32023",
"created_at": "2022-09-04T14:39:09.997228Z",
"structure_string": "Li2 Mn4 P6 O24\n1.0\n2.604296 3.947644 0.000000\n-2.604296 3.947644 0.000000\n0.000000 0.680959 19.289691\nLi Mn P O\n2 4 6 24\ndirect\n0.998529 0.998529 0.838187 Li\n0.001471 0.001471 0.161813 Li\n0.001159 0.001159 0.331285 Mn\n0.998841 0.998841 0.668715 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.343964 0.343964 0.412538 P\n0.656036 0.656036 0.587462 P\n0.346810 0.346810 0.745156 P\n0.653190 0.653190 0.254844 P\n0.649669 0.649669 0.922857 P\n0.350331 0.350331 0.077143 P\n0.767752 0.767752 0.318378 O\n0.289877 0.774840 0.927638 O\n0.775518 0.292839 0.261293 O\n0.257602 0.257602 0.815665 O\n0.782610 0.293740 0.588040 O\n0.240384 0.240384 0.481308 O\n0.762522 0.762522 0.651403 O\n0.237478 0.237478 0.348597 O\n0.759616 0.759616 0.518692 O\n0.225160 0.710123 0.072362 O\n0.259887 0.259887 0.148224 O\n0.293740 0.782610 0.588040 O\n0.765101 0.765101 0.985433 O\n0.234899 0.234899 0.014567 O\n0.707161 0.224482 0.738707 O\n0.232248 0.232248 0.681622 O\n0.706260 0.217390 0.411960 O\n0.742398 0.742398 0.184335 O\n0.740113 0.740113 0.851776 O\n0.224482 0.707161 0.738707 O\n0.217390 0.706260 0.411960 O\n0.710123 0.225160 0.072362 O\n0.292839 0.775518 0.261293 O\n0.774840 0.289877 0.927638 O\n",
"nsites": 36,
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"formula_full": "Li2 Mn4 P6 O24",
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"spacegroup": 12
},
{
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{
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}