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{
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{
"id": "mp-758851",
"created_at": "2022-09-04T14:44:59.272126Z",
"structure_string": "V1 Fe3 Ni2 P6 O24\n1.0\n8.438660 -0.108640 -0.076681\n4.282738 -7.453781 0.000001\n4.282739 -2.496519 -7.023264\nV Fe Ni P O\n1 3 2 6 24\ndirect\n0.567547 0.144151 0.144151 V\n0.067813 0.644062 0.644062 Fe\n0.435520 0.854827 0.854827 Fe\n0.929640 0.356786 0.356786 Fe\n0.005046 0.998318 0.998318 Ni\n0.504201 0.498600 0.498600 Ni\n0.247309 0.251914 0.546749 P\n0.247309 0.954028 0.251914 P\n0.247309 0.546749 0.954028 P\n0.748040 0.453280 0.046940 P\n0.748040 0.046940 0.751740 P\n0.748040 0.751740 0.453280 P\n0.066881 0.109088 0.323407 O\n0.066881 0.500624 0.109088 O\n0.066881 0.323407 0.500624 O\n0.226733 0.090545 0.740981 O\n0.431183 0.178333 0.377486 O\n0.286965 0.407421 0.548030 O\n0.226733 0.941741 0.090545 O\n0.286965 0.757585 0.407421 O\n0.563986 0.607077 0.004310 O\n0.286965 0.548030 0.757585 O\n0.766833 0.251472 0.065143 O\n0.563986 0.004310 0.824625 O\n0.431183 0.013000 0.178333 O\n0.226733 0.740981 0.941741 O\n0.723723 0.434977 0.245794 O\n0.431183 0.377486 0.013000 O\n0.723723 0.245794 0.595505 O\n0.766833 0.065143 0.916552 O\n0.723723 0.595505 0.434977 O\n0.563986 0.824625 0.607077 O\n0.766833 0.916552 0.251472 O\n0.935093 0.690569 0.487005 O\n0.935093 0.487005 0.887334 O\n0.935093 0.887334 0.690569 O\n",
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},
{
"id": "mp-1110868",
"created_at": "2022-09-04T14:45:01.134351Z",
"structure_string": "K2 Li1 Mo1 Br6\n1.0\n0.000000 5.351238 5.351238\n5.351238 0.000000 5.351238\n5.351238 5.351238 0.000000\nK Li Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mo\n0.756024 0.243976 0.243976 Br\n0.243976 0.243976 0.756024 Br\n0.243976 0.756024 0.756024 Br\n0.243976 0.756024 0.243976 Br\n0.756024 0.243976 0.756024 Br\n0.756024 0.756024 0.243976 Br\n",
"nsites": 10,
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"elements": [
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"density_atomic": 0.032629258419487585,
"volume": 306.4734071316673,
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"formula_full": "K2 Li1 Mo1 Br6",
"formula_reduced": "K2LiMoBr6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:52.950000Z",
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},
{
"id": "mp-1195527",
"created_at": "2022-09-04T14:44:58.518013Z",
"structure_string": "Na4 Fe2 H8 S4 O20\n1.0\n13.261847 0.000000 0.000000\n0.000000 5.550475 0.000000\n0.000000 1.652477 5.574516\nNa Fe H S O\n4 2 8 4 20\ndirect\n0.618036 0.240317 0.577471 Na\n0.118036 0.259683 0.422529 Na\n0.381964 0.759683 0.422529 Na\n0.881964 0.740317 0.577471 Na\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.201300 0.993353 0.090320 H\n0.701300 0.506647 0.909679 H\n0.798700 0.006647 0.909679 H\n0.298700 0.493353 0.090320 H\n0.150288 0.817383 0.324189 H\n0.650288 0.682617 0.675811 H\n0.849712 0.182617 0.675811 H\n0.349712 0.317383 0.324189 H\n0.617160 0.924502 0.222876 S\n0.117160 0.575498 0.777124 S\n0.382840 0.075498 0.777124 S\n0.882840 0.424502 0.222876 S\n0.672496 0.984671 0.993549 O\n0.172496 0.515329 0.006451 O\n0.327504 0.015329 0.006451 O\n0.827504 0.484671 0.993549 O\n0.558544 0.682462 0.260892 O\n0.058544 0.817538 0.739108 O\n0.441456 0.317538 0.739108 O\n0.941456 0.182462 0.260892 O\n0.543512 0.129576 0.227560 O\n0.043512 0.370424 0.772440 O\n0.456488 0.870424 0.772440 O\n0.956488 0.629576 0.227560 O\n0.687238 0.896196 0.430084 O\n0.187238 0.603804 0.569916 O\n0.312762 0.103804 0.569916 O\n0.812762 0.396196 0.430084 O\n0.638685 0.526878 0.811725 O\n0.138685 0.973122 0.188275 O\n0.361315 0.473122 0.188275 O\n0.861315 0.026878 0.811725 O\n",
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"formula_full": "Na4 Fe2 H8 S4 O20",
"formula_reduced": "Na2FeH4(SO5)2",
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{
"id": "mp-1212972",
"created_at": "2022-09-04T14:44:58.542745Z",
"structure_string": "Dy6 In10\n1.0\n4.034041 -4.996364 0.000000\n4.034041 4.996364 0.000000\n0.000000 0.000000 10.393879\nDy In\n6 10\ndirect\n0.798362 0.201638 0.000000 Dy\n0.201638 0.798362 0.000000 Dy\n0.201638 0.798362 0.500000 Dy\n0.798362 0.201638 0.500000 Dy\n0.627710 0.627710 0.250000 Dy\n0.372290 0.372290 0.750000 Dy\n0.070117 0.510752 0.250000 In\n0.929883 0.489248 0.750000 In\n0.510752 0.070117 0.250000 In\n0.489248 0.929883 0.750000 In\n0.013689 0.013689 0.250000 In\n0.986311 0.986311 0.750000 In\n0.310951 0.310951 0.046739 In\n0.689049 0.689049 0.953261 In\n0.689049 0.689049 0.546739 In\n0.310951 0.310951 0.453261 In\n",
"nsites": 16,
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"elements": [
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"density": 8.41460785315902,
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"volume": 418.9884302332872,
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"formula_full": "Dy6 In10",
"formula_reduced": "Dy3In5",
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{
"id": "mp-1184590",
"created_at": "2022-09-04T14:44:58.564008Z",
"structure_string": "Ho2 Mg1 Tl1\n1.0\n0.000000 3.762988 3.762988\n3.762988 0.000000 3.762988\n3.762988 3.762988 0.000000\nHo Mg Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
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],
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"density": 8.703257512184809,
"density_atomic": 0.03753457437553594,
"volume": 106.56841236508323,
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"formula_full": "Ho2 Mg1 Tl1",
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"spacegroup": 225
},
{
"id": "mp-1048863",
"created_at": "2022-09-04T14:44:58.564662Z",
"structure_string": "Ca2 La2 Cr2 Mo2 O12\n1.0\n5.537642 0.010345 -0.004414\n0.010705 5.739007 0.002249\n-0.017400 0.003121 7.851949\nCa La Cr Mo O\n2 2 2 2 12\ndirect\n0.486136 0.452067 0.750725 Ca\n0.984886 0.048398 0.250729 Ca\n0.013772 0.958177 0.750119 La\n0.512631 0.541399 0.250190 La\n0.000343 0.500522 0.998880 Cr\n0.500649 0.999261 0.499237 Cr\n0.999937 0.497855 0.500522 Mo\n0.499580 0.002159 0.000900 Mo\n0.087553 0.468199 0.249244 O\n0.588300 0.032617 0.749539 O\n0.208057 0.215059 0.953216 O\n0.707499 0.284044 0.452884 O\n0.211222 0.201660 0.545956 O\n0.712293 0.298501 0.045774 O\n0.291917 0.701355 0.952554 O\n0.793547 0.798462 0.452718 O\n0.295957 0.708744 0.548930 O\n0.795442 0.792448 0.048075 O\n0.405016 0.970256 0.250139 O\n0.905259 0.528817 0.749668 O\n",
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"formula_full": "Ca2 La2 Cr2 Mo2 O12",
"formula_reduced": "CaLaCrMoO6",
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"spacegroup": 7
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{
"id": "mp-755559",
"created_at": "2022-09-04T14:44:58.566609Z",
"structure_string": "Li2 Nb2 O6\n1.0\n4.870692 2.566284 0.000000\n-4.870692 2.566284 0.000000\n0.000000 1.218346 5.000720\nLi Nb O\n2 2 6\ndirect\n0.653060 0.346940 0.500000 Li\n0.346940 0.653060 0.500000 Li\n0.839049 0.160951 0.000000 Nb\n0.160951 0.839049 0.000000 Nb\n0.799013 0.799013 0.210298 O\n0.200987 0.200987 0.789702 O\n0.442353 0.037157 0.237256 O\n0.962843 0.557647 0.762744 O\n0.557647 0.962843 0.762744 O\n0.037157 0.442353 0.237256 O\n",
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{
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"structure_string": "Nd4 Fe4 O12\n1.0\n3.513339 0.000000 0.000000\n0.000000 6.253102 0.000000\n0.000000 0.000000 13.062496\nNd Fe O\n4 4 12\ndirect\n0.761890 0.737569 0.250000 Nd\n0.738110 0.237569 0.250000 Nd\n0.261890 0.762431 0.750000 Nd\n0.238110 0.262431 0.750000 Nd\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.328040 0.189888 0.573510 O\n0.171960 0.689888 0.573510 O\n0.828040 0.310112 0.073510 O\n0.259239 0.502363 0.250000 O\n0.759239 0.997637 0.750000 O\n0.671960 0.810112 0.426490 O\n0.240761 0.002363 0.250000 O\n0.828040 0.310112 0.426490 O\n0.671960 0.810112 0.073510 O\n0.171960 0.689888 0.926490 O\n0.740761 0.497637 0.750000 O\n0.328040 0.189888 0.926490 O\n",
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"formula_full": "Nd4 Fe4 O12",
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{
"id": "mp-1043355",
"created_at": "2022-09-04T14:44:58.571651Z",
"structure_string": "Ca2 V2 Ge4 O12\n1.0\n5.386281 -0.089457 1.109898\n1.270822 6.773867 0.796364\n-0.105780 0.068228 6.936794\nCa V Ge O\n2 2 4 12\ndirect\n0.749997 0.301758 0.698240 Ca\n0.250003 0.698254 0.301757 Ca\n0.249999 0.087564 0.912434 V\n0.749995 0.912480 0.087520 V\n0.772593 0.385736 0.189157 Ge\n0.727410 0.810844 0.614265 Ge\n0.227429 0.614273 0.810824 Ge\n0.272573 0.189176 0.385723 Ge\n0.523341 0.325147 0.391742 O\n0.976660 0.608259 0.674856 O\n0.476736 0.674758 0.608222 O\n0.023265 0.391781 0.325243 O\n0.151427 0.109364 0.624595 O\n0.348570 0.375400 0.890640 O\n0.848627 0.890655 0.375406 O\n0.651379 0.624592 0.109338 O\n0.858974 0.207160 0.019646 O\n0.641021 0.980360 0.792837 O\n0.141036 0.792814 0.980371 O\n0.358966 0.019626 0.207183 O\n",
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{
"id": "mp-1211544",
"created_at": "2022-09-04T14:44:58.578481Z",
"structure_string": "K4 Zn4 H8 Cl12\n1.0\n-6.107306 0.000000 1.632210\n0.000000 -11.230260 0.000000\n6.389523 0.000000 9.712114\nK Zn H Cl\n4 4 8 12\ndirect\n0.766750 0.863147 0.134964 K\n0.233250 0.136853 0.865036 K\n0.733250 0.363147 0.365036 K\n0.266750 0.636853 0.634964 K\n0.277721 0.622934 0.303723 Zn\n0.722279 0.377066 0.696277 Zn\n0.222279 0.122934 0.196277 Zn\n0.777721 0.877066 0.803723 Zn\n0.789320 0.384237 0.070113 H\n0.210680 0.615763 0.929887 H\n0.710680 0.884237 0.429887 H\n0.289320 0.115763 0.570113 H\n0.083819 0.611457 0.164278 H\n0.916181 0.388543 0.835722 H\n0.416181 0.111457 0.335722 H\n0.583819 0.888543 0.664278 H\n0.224876 0.453113 0.395408 Cl\n0.775124 0.546887 0.604592 Cl\n0.275124 0.953113 0.104592 Cl\n0.724876 0.046887 0.895408 Cl\n0.573754 0.623424 0.239854 Cl\n0.426246 0.376576 0.760146 Cl\n0.926246 0.123424 0.260146 Cl\n0.073754 0.876576 0.739854 Cl\n0.166504 0.785034 0.379839 Cl\n0.833496 0.214966 0.620161 Cl\n0.333496 0.285034 0.120161 Cl\n0.666504 0.714966 0.879839 Cl\n",
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},
{
"id": "mp-974411",
"created_at": "2022-09-04T14:45:04.884957Z",
"structure_string": "Re6 Tc2\n1.0\n2.775070 -4.806562 0.000000\n2.775070 4.806562 0.000000\n0.000000 0.000000 4.484377\nRe Tc\n6 2\ndirect\n0.166062 0.332124 0.250000 Re\n0.667876 0.833938 0.250000 Re\n0.166062 0.833938 0.250000 Re\n0.833938 0.667876 0.750000 Re\n0.332124 0.166062 0.750000 Re\n0.833938 0.166062 0.750000 Re\n0.333333 0.666667 0.750000 Tc\n0.666667 0.333333 0.250000 Tc\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Re-Tc",
"density": 18.228597606150466,
"density_atomic": 0.06687278090683856,
"volume": 119.63013787545215,
"volume_molar": 9.005369117802253,
"formula_full": "Re6 Tc2",
"formula_reduced": "Re3Tc",
"formula_anonymous": "AB3",
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"spacegroup": 194
},
{
"id": "mp-694965",
"created_at": "2022-09-04T14:44:58.521569Z",
"structure_string": "Li3 Ni8 O16\n1.0\n4.967289 0.000000 0.000000\n-0.749504 6.420946 0.000000\n-0.777475 -0.855748 8.476760\nLi Ni O\n3 8 16\ndirect\n0.000000 0.500000 0.500000 Li\n0.500184 0.135526 0.865217 Li\n0.499816 0.864474 0.134783 Li\n0.750311 0.062928 0.437758 Ni\n0.751639 0.565637 0.938494 Ni\n0.249868 0.685852 0.811389 Ni\n0.749948 0.814218 0.688791 Ni\n0.250052 0.185782 0.311209 Ni\n0.750132 0.314148 0.188611 Ni\n0.248361 0.434363 0.061506 Ni\n0.249689 0.937072 0.562242 Ni\n0.893427 0.567252 0.737362 O\n0.853053 0.055031 0.233765 O\n0.623139 0.568732 0.138590 O\n0.865673 0.308374 0.985242 O\n0.601008 0.815487 0.889986 O\n0.607183 0.060668 0.637623 O\n0.355421 0.679926 0.606745 O\n0.893914 0.812743 0.489075 O\n0.106086 0.187257 0.510925 O\n0.644579 0.320074 0.393255 O\n0.392817 0.939332 0.362377 O\n0.398992 0.184513 0.110014 O\n0.134327 0.691626 0.014758 O\n0.376861 0.431268 0.861410 O\n0.146947 0.944969 0.766235 O\n0.106573 0.432748 0.262638 O\n",
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],
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"density": 4.5840513041603055,
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"volume": 270.36367000217047,
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"formula_full": "Li3 Ni8 O16",
"formula_reduced": "Li3(NiO2)8",
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"updated_at": "2021-11-28T01:36:48.825000Z",
"spacegroup": 2
}
]
}