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{
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{
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{
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{
"id": "mp-1076335",
"created_at": "2022-09-04T14:42:22.149728Z",
"structure_string": "K5 Na3 Nb8 O24\n1.0\n8.079741 0.000000 0.000000\n0.000000 8.079741 0.000000\n0.000000 0.000000 8.079635\nK Na Nb O\n5 3 8 24\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.750511 0.750511 0.748416 Nb\n0.750511 0.750511 0.251584 Nb\n0.249489 0.750511 0.748416 Nb\n0.249489 0.750511 0.251584 Nb\n0.750511 0.249489 0.748416 Nb\n0.750511 0.249489 0.251584 Nb\n0.249489 0.249489 0.748416 Nb\n0.249489 0.249489 0.251584 Nb\n0.750492 0.000000 0.745693 O\n0.750492 0.000000 0.254307 O\n0.249508 0.000000 0.745693 O\n0.249508 0.000000 0.254307 O\n0.751956 0.500000 0.747087 O\n0.751956 0.500000 0.252913 O\n0.248044 0.500000 0.747087 O\n0.248044 0.500000 0.252913 O\n0.000000 0.750492 0.745693 O\n0.000000 0.750492 0.254307 O\n0.500000 0.751956 0.747087 O\n0.500000 0.751956 0.252913 O\n0.000000 0.249508 0.745693 O\n0.000000 0.249508 0.254307 O\n0.500000 0.248044 0.747087 O\n0.500000 0.248044 0.252913 O\n0.750472 0.750472 0.000000 O\n0.751841 0.751841 0.500000 O\n0.249528 0.750472 0.000000 O\n0.248159 0.751841 0.500000 O\n0.750472 0.249528 0.000000 O\n0.751841 0.248159 0.500000 O\n0.249528 0.249528 0.000000 O\n0.248159 0.248159 0.500000 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.381343540575485,
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"volume": 527.4564661784756,
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"formula_full": "K5 Na3 Nb8 O24",
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"spacegroup": 123
},
{
"id": "mp-1104216",
"created_at": "2022-09-04T14:42:22.150634Z",
"structure_string": "Pu1 Mo6 Se8\n1.0\n4.873151 -4.801387 0.000000\n4.873151 4.801387 0.000000\n0.142471 0.000000 6.839637\nPu Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Pu\n0.422613 0.236117 0.559994 Mo\n0.236117 0.559994 0.422613 Mo\n0.559994 0.422613 0.236117 Mo\n0.577387 0.763883 0.440006 Mo\n0.763883 0.440006 0.577387 Mo\n0.440006 0.577387 0.763883 Mo\n0.239569 0.239569 0.239569 Se\n0.760431 0.760431 0.760431 Se\n0.374805 0.751693 0.122095 Se\n0.751693 0.122095 0.374805 Se\n0.122095 0.374805 0.751693 Se\n0.625195 0.248307 0.877905 Se\n0.248307 0.877905 0.625195 Se\n0.877905 0.625195 0.248307 Se\n",
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"elements": [
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],
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"density": 7.529612872436288,
"density_atomic": 0.04686532460290216,
"volume": 320.0660643470955,
"volume_molar": 12.84988594664951,
"formula_full": "Pu1 Mo6 Se8",
"formula_reduced": "Pu(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -120.93384507999998,
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"updated_at": "2021-11-28T01:35:41.074000Z",
"spacegroup": 148
},
{
"id": "mp-1179558",
"created_at": "2022-09-04T14:42:22.152114Z",
"structure_string": "Sb1 S4 N3\n1.0\n-3.421414 2.916454 5.231673\n3.202321 -2.276347 3.997186\n4.572726 3.236642 -4.355492\nSb S N\n1 4 3\ndirect\n0.149877 0.970176 0.111684 Sb\n0.833263 0.883586 0.383425 S\n0.952506 0.330973 0.887193 S\n0.393790 0.942902 0.944481 S\n0.585001 0.311279 0.660650 S\n0.620037 0.782997 0.080811 N\n0.487020 0.090431 0.427195 N\n0.978503 0.687656 0.504562 N\n",
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"elements": [
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],
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"density_atomic": 0.037557031066112016,
"volume": 213.00938260847934,
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"formula_full": "Sb1 S4 N3",
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},
{
"id": "mp-1207416",
"created_at": "2022-09-04T14:42:22.161873Z",
"structure_string": "Zr12 Bi4\n1.0\n0.000000 0.000000 5.875515\n-5.769619 5.769619 2.937758\n-5.769619 -5.769619 2.937758\nZr Bi\n12 4\ndirect\n0.547068 0.971417 0.399233 Zr\n0.917718 0.028583 0.600767 Zr\n0.053699 0.399233 0.028583 Zr\n0.481515 0.600767 0.971417 Zr\n0.178368 0.330121 0.379060 Zr\n0.887549 0.669879 0.620940 Zr\n0.442572 0.379060 0.669879 Zr\n0.491511 0.620940 0.330121 Zr\n0.378681 0.026756 0.814714 Zr\n0.220151 0.973244 0.185286 Zr\n0.806605 0.814714 0.973244 Zr\n0.594563 0.185286 0.026756 Zr\n0.322024 0.745414 0.676832 Bi\n0.744270 0.254586 0.323168 Bi\n0.001143 0.676832 0.254586 Bi\n0.932562 0.323168 0.745414 Bi\n",
"nsites": 16,
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"elements": [
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],
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"density": 8.195460348294507,
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"volume": 391.174202169149,
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"formula_full": "Zr12 Bi4",
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"updated_at": "2021-11-28T01:35:46.224000Z",
"spacegroup": 82
},
{
"id": "mp-1190931",
"created_at": "2022-09-04T14:42:22.262522Z",
"structure_string": "Na2 Fe2 Mo4 O16\n1.0\n0.000220 -5.393481 -0.000271\n-5.010679 2.696945 0.018612\n-0.047801 -0.000707 -14.002243\nNa Fe Mo O\n2 2 4 16\ndirect\n0.926926 0.999939 0.249986 Na\n0.072980 0.000079 0.750019 Na\n0.000029 0.999927 0.999861 Fe\n0.000070 0.000021 0.500144 Fe\n0.707360 0.348221 0.617783 Mo\n0.359274 0.651902 0.882239 Mo\n0.292711 0.651885 0.382378 Mo\n0.640724 0.347983 0.117595 Mo\n0.589214 0.800504 0.461349 O\n0.788660 0.199415 0.038618 O\n0.411016 0.199670 0.538740 O\n0.211416 0.800412 0.961287 O\n0.059921 0.305921 0.415455 O\n0.753838 0.693943 0.084526 O\n0.940237 0.694236 0.584779 O\n0.246160 0.305906 0.915249 O\n0.102115 0.845757 0.384716 O\n0.256217 0.154102 0.115301 O\n0.897904 0.154298 0.615504 O\n0.743778 0.845858 0.884483 O\n0.427978 0.666736 0.267664 O\n0.761182 0.333166 0.232292 O\n0.571737 0.333324 0.732419 O\n0.238553 0.666796 0.767614 O\n",
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"formula_full": "Na2 Fe2 Mo4 O16",
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{
"id": "mp-768375",
"created_at": "2022-09-04T14:42:22.124324Z",
"structure_string": "Cr1 Fe5 P6 O24\n1.0\n7.241112 -4.316976 0.000000\n7.241112 4.316976 0.000000\n4.667435 0.000000 7.020330\nCr Fe P O\n1 5 6 24\ndirect\n0.142235 0.142235 0.142235 Cr\n0.998154 0.998154 0.998154 Fe\n0.646407 0.646407 0.646407 Fe\n0.500505 0.500505 0.500505 Fe\n0.853707 0.853707 0.853707 Fe\n0.353981 0.353981 0.353981 Fe\n0.953784 0.250690 0.544274 P\n0.544274 0.953784 0.250690 P\n0.250690 0.544274 0.953784 P\n0.750963 0.452590 0.048328 P\n0.452590 0.048328 0.750963 P\n0.048328 0.750963 0.452590 P\n0.504206 0.107006 0.324625 O\n0.324625 0.504206 0.107006 O\n0.107006 0.324625 0.504206 O\n0.940449 0.094226 0.748094 O\n0.994383 0.179454 0.390465 O\n0.749719 0.405590 0.561049 O\n0.748094 0.940449 0.094226 O\n0.561049 0.749719 0.405590 O\n0.824363 0.606780 0.005467 O\n0.405590 0.561049 0.749719 O\n0.906348 0.248926 0.062389 O\n0.606780 0.005467 0.824363 O\n0.390465 0.994383 0.179454 O\n0.094226 0.748094 0.940449 O\n0.595837 0.438089 0.251129 O\n0.179454 0.390465 0.994383 O\n0.438089 0.251129 0.595837 O\n0.248926 0.062389 0.906348 O\n0.251129 0.595837 0.438089 O\n0.005467 0.824363 0.606780 O\n0.062389 0.906348 0.248926 O\n0.892757 0.680242 0.492792 O\n0.680242 0.492792 0.892757 O\n0.492792 0.892757 0.680242 O\n",
"nsites": 36,
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"elements": [
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"density": 3.4089859838720797,
"density_atomic": 0.08202194787747566,
"volume": 438.906913717494,
"volume_molar": 7.342108930399789,
"formula_full": "Cr1 Fe5 P6 O24",
"formula_reduced": "CrFe5(PO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -287.22478401,
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"spacegroup": 146
},
{
"id": "mp-1211812",
"created_at": "2022-09-04T14:42:22.128490Z",
"structure_string": "K4 Zr6 Fe1 Br18\n1.0\n10.493300 0.009962 -1.890116\n-3.544505 8.806855 -5.149055\n0.033801 0.002589 10.907634\nK Zr Fe Br\n4 6 1 18\ndirect\n0.653603 0.538649 0.227880 K\n0.346397 0.461351 0.772120 K\n0.686935 0.223920 0.563344 K\n0.313065 0.776080 0.436656 K\n0.152443 0.057299 0.234387 Zr\n0.847557 0.942701 0.765613 Zr\n0.858516 0.128417 0.135010 Zr\n0.141484 0.871583 0.864990 Zr\n0.147642 0.242966 0.045990 Zr\n0.852358 0.757034 0.954010 Zr\n0.000000 0.000000 0.000000 Fe\n0.007076 0.408504 0.196721 Br\n0.992924 0.591496 0.803279 Br\n0.327616 0.333018 0.310605 Br\n0.672384 0.666982 0.689395 Br\n0.322080 0.524197 0.100397 Br\n0.677920 0.475803 0.899603 Br\n0.003909 0.796286 0.208724 Br\n0.996091 0.203714 0.791276 Br\n0.700916 0.276293 0.288916 Br\n0.299084 0.723707 0.711084 Br\n0.316433 0.127315 0.903365 Br\n0.683567 0.872685 0.096635 Br\n0.013597 0.204314 0.407372 Br\n0.986403 0.795686 0.592628 Br\n0.320120 0.922956 0.109843 Br\n0.679880 0.077044 0.890157 Br\n0.332876 0.121096 0.503557 Br\n0.667124 0.878904 0.496443 Br\n",
"nsites": 29,
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"elements": [
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"volume": 1009.1101703336067,
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},
{
"id": "mp-1235148",
"created_at": "2022-09-04T14:42:22.152417Z",
"structure_string": "K1 Li1 Ni2 H3 Se2 O10\n1.0\n4.362717 3.195444 -2.144940\n4.342200 -3.149626 -2.119623\n0.406456 0.033722 -8.230922\nK Li Ni H Se O\n1 1 2 3 2 10\ndirect\n0.514515 0.487581 0.506343 K\n0.784008 0.248328 0.985238 Li\n0.013376 0.523873 0.994717 Ni\n0.479402 0.999952 0.984085 Ni\n0.711582 0.696745 0.790194 H\n0.285100 0.294022 0.235115 H\n0.431309 0.495019 0.042999 H\n0.925370 0.904245 0.285686 Se\n0.102620 0.092294 0.681076 Se\n0.791922 0.777873 0.507538 O\n0.140981 0.166512 0.451228 O\n0.254792 0.801511 0.230476 O\n0.807958 0.237914 0.226732 O\n0.762499 0.183076 0.780302 O\n0.198016 0.755169 0.759805 O\n0.669272 0.652830 0.925392 O\n0.341830 0.349979 0.094235 O\n0.823863 0.815241 0.155349 O\n0.166490 0.198934 0.894491 O\n",
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"elements": [
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"formula_full": "K1 Li1 Ni2 H3 Se2 O10",
"formula_reduced": "KLiNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
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"updated_at": "2021-11-28T01:35:44.278000Z",
"spacegroup": 1
},
{
"id": "mp-722467",
"created_at": "2022-09-04T14:42:22.206141Z",
"structure_string": "Cd1 H18 Se4 N4 O14\n1.0\n5.858799 0.000000 0.000000\n-2.870519 6.892712 0.000000\n-2.884333 -1.204239 10.506816\nCd H Se N O\n1 18 4 4 14\ndirect\n0.000000 0.000000 0.000000 Cd\n0.868963 0.429493 0.190657 H\n0.131037 0.570507 0.809343 H\n0.718553 0.357312 0.032115 H\n0.281447 0.642688 0.967885 H\n0.620276 0.489782 0.115761 H\n0.379724 0.510218 0.884239 H\n0.909563 0.595175 0.086323 H\n0.090437 0.404825 0.913677 H\n0.155543 0.878135 0.406175 H\n0.844457 0.121865 0.593825 H\n0.113351 0.638252 0.406116 H\n0.886649 0.361748 0.593884 H\n0.019309 0.736464 0.511863 H\n0.980691 0.263536 0.488137 H\n0.336159 0.805554 0.526738 H\n0.663841 0.194446 0.473262 H\n0.412268 0.267695 0.674543 H\n0.587732 0.732305 0.325457 H\n0.451419 0.046944 0.823602 Se\n0.548581 0.953056 0.176398 Se\n0.303925 0.337991 0.295895 Se\n0.696075 0.662009 0.704105 Se\n0.777712 0.467361 0.105263 N\n0.222288 0.532639 0.894737 N\n0.153848 0.765531 0.461656 N\n0.846152 0.234469 0.538344 N\n0.336113 0.147740 0.365798 O\n0.663887 0.852260 0.634202 O\n0.588494 0.529469 0.342515 O\n0.411506 0.470531 0.657485 O\n0.069055 0.387864 0.331443 O\n0.930945 0.612136 0.668557 O\n0.225201 0.295658 0.136109 O\n0.774799 0.704342 0.863891 O\n0.772741 0.183368 0.900490 O\n0.227259 0.816632 0.099510 O\n0.307055 0.158951 0.894666 O\n0.692945 0.841049 0.105334 O\n0.401141 0.126201 0.669132 O\n0.598859 0.873799 0.330868 O\n",
"nsites": 41,
"nelements": 5,
"elements": [
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"Se",
"N",
"O"
],
"chemical_system": "Cd-H-N-O-Se",
"density": 2.8429056102266514,
"density_atomic": 0.0966304492305274,
"volume": 424.29689943992645,
"volume_molar": 6.232135737704396,
"formula_full": "Cd1 H18 Se4 N4 O14",
"formula_reduced": "CdH18Se4(N2O7)2",
"formula_anonymous": "AB4C4D14E18",
"energy": -218.98689124,
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"updated_at": "2021-11-28T01:35:38.788000Z",
"spacegroup": 2
},
{
"id": "mp-30745",
"created_at": "2022-09-04T14:42:22.213363Z",
"structure_string": "Ir6 W2\n1.0\n2.776267 -4.808636 0.000000\n2.776267 4.808636 0.000000\n0.000000 0.000000 4.434679\nIr W\n6 2\ndirect\n0.666940 0.833470 0.750000 Ir\n0.333060 0.166530 0.250000 Ir\n0.833470 0.166530 0.250000 Ir\n0.166530 0.333060 0.750000 Ir\n0.166530 0.833470 0.750000 Ir\n0.833470 0.666940 0.250000 Ir\n0.666667 0.333333 0.750000 W\n0.333333 0.666667 0.250000 W\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"W"
],
"chemical_system": "Ir-W",
"density": 21.33034366027029,
"density_atomic": 0.06756389334033532,
"volume": 118.40643877199479,
"volume_molar": 8.913253014690927,
"formula_full": "Ir6 W2",
"formula_reduced": "Ir3W",
"formula_anonymous": "AB3",
"energy": -81.8279216,
"energy_per_atom": -10.2284902,
"energy_above_hull": null,
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"energy_uncorrected": -81.8279216,
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"total_magnetization": 2.65e-05,
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"updated_at": "2021-11-28T01:35:43.183000Z",
"spacegroup": 194
}
]
}