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{
"id": "jvasp-116789",
"created_at": "2022-09-04T14:38:52.506260Z",
"updated_at": "2022-09-04T14:38:52.506275Z",
"structure_string": "Fe2 Mo2 Cl2 O8\n1.0\n4.697962 0.016434 0.000000\n-0.115497 6.572319 0.000000\n-0.000000 -0.000000 6.570332\nFe Mo Cl O\n2 2 2 8\ndirect\n0.234988 0.257546 0.250000 Fe\n0.765010 0.742454 0.750000 Fe\n-0.000023 0.248302 0.750000 Mo\n0.000022 0.751698 0.250000 Mo\n0.727408 0.227526 0.250000 Cl\n0.272590 0.772473 0.750000 Cl\n0.222642 0.973006 0.250000 O\n0.777357 0.026994 0.750000 O\n0.231132 0.538245 0.250000 O\n0.768867 0.461755 0.750000 O\n0.774090 0.741669 0.468176 O\n0.774090 0.741669 0.031823 O\n0.225909 0.258331 0.968176 O\n0.225909 0.258331 0.531823 O\n",
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{
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"updated_at": "2022-09-04T14:38:44.912707Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.250452 -0.080429 -0.000000\n0.748302 9.388261 -0.000001\n-0.000000 -0.000001 6.114365\nLi Mn P O\n4 4 4 16\ndirect\n0.169206 0.927938 0.640924 Li\n0.330792 0.572062 0.140924 Li\n0.669206 0.427938 0.859077 Li\n0.830792 0.072062 0.359076 Li\n0.222868 0.330518 0.609004 Mn\n0.277130 0.169482 0.109003 Mn\n0.722868 0.830518 0.890997 Mn\n0.777130 0.669482 0.390998 Mn\n0.260568 0.633432 0.651749 P\n0.239431 0.866568 0.151748 P\n0.760567 0.133432 0.848252 P\n0.739432 0.366568 0.348253 P\n0.485832 0.763560 0.165415 O\n0.492284 0.729192 0.646418 O\n0.507717 0.270808 0.353583 O\n0.785194 0.023355 0.660205 O\n0.261779 0.953305 0.938249 O\n0.214805 0.976644 0.339795 O\n0.285194 0.523355 0.839795 O\n0.992283 0.229192 0.853583 O\n0.985831 0.263560 0.334586 O\n0.014169 0.736440 0.665415 O\n0.714805 0.476644 0.160205 O\n0.761779 0.453305 0.561751 O\n0.738219 0.046695 0.061751 O\n0.007716 0.770808 0.146417 O\n0.238219 0.546695 0.438249 O\n0.514169 0.236440 0.834587 O\n",
"nsites": 28,
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],
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"density_atomic": 0.0927886557579234,
"volume": 301.761026402293,
"volume_molar": 6.490169203131017,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 14
},
{
"id": "jvasp-43012",
"created_at": "2022-09-04T14:38:15.986912Z",
"updated_at": "2022-09-04T14:38:15.986927Z",
"structure_string": "Li2 Cr2 Fe2 O8\n1.0\n5.671868 -0.000000 -0.000000\n2.835934 5.020256 -0.000451\n2.835934 1.672994 4.733292\nLi Cr Fe O\n2 2 2 8\ndirect\n0.123565 0.126435 0.126435 Li\n0.876434 0.873565 0.873565 Li\n0.500000 -0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n-0.000001 0.500000 0.500000 Fe\n0.499999 0.500000 0.500000 Fe\n0.255730 0.265172 0.265172 O\n0.261096 0.266240 0.711567 O\n0.261096 0.711568 0.266240 O\n0.713925 0.265172 0.265172 O\n0.286074 0.734828 0.734828 O\n0.738903 0.733760 0.288432 O\n0.738903 0.288432 0.733760 O\n0.744269 0.734828 0.734828 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.40522638057605,
"density_atomic": 0.10387211381864656,
"volume": 134.78112156688195,
"volume_molar": 5.797649184760249,
"formula_full": "Li2 Cr2 Fe2 O8",
"formula_reduced": "LiCrFeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-107779",
"created_at": "2022-09-04T14:38:49.385412Z",
"updated_at": "2022-09-04T14:38:49.385434Z",
"structure_string": "Ti1 Cr1 Ag1 S4\n1.0\n6.533161 -0.025085 2.832818\n5.621509 3.328883 2.832818\n-0.023709 -0.006444 5.952851\nTi Cr Ag S\n1 1 1 4\ndirect\n0.248054 0.248057 0.781975 Ti\n0.752208 0.752210 0.229526 Cr\n0.499114 0.499116 0.504638 Ag\n0.365959 0.365962 0.978874 S\n0.632693 0.632693 0.023397 S\n0.852322 0.852324 0.477016 S\n0.149643 0.149644 0.504577 S\n",
"nsites": 7,
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"elements": [
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"S"
],
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"density": 4.273835693362149,
"density_atomic": 0.0536214720369349,
"volume": 130.5447190106669,
"volume_molar": 11.230838190812632,
"formula_full": "Ti1 Cr1 Ag1 S4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 8
},
{
"id": "jvasp-104993",
"created_at": "2022-09-04T14:37:01.458436Z",
"updated_at": "2022-09-04T14:37:01.458455Z",
"structure_string": "Li1 Co1 Cu1 O4\n1.0\n2.782849 0.000000 0.000000\n-0.000000 4.668552 2.427793\n-0.000000 0.328788 5.682959\nLi Co Cu O\n1 1 1 4\ndirect\n0.500000 0.500000 -0.000000 Li\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Cu\n0.000000 0.764814 0.727867 O\n0.500000 0.228445 0.671779 O\n0.000000 0.235186 0.272133 O\n0.500000 0.771555 0.328221 O\n",
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"spacegroup": 10
},
{
"id": "jvasp-56696",
"created_at": "2022-09-04T14:38:33.215922Z",
"updated_at": "2022-09-04T14:38:33.215940Z",
"structure_string": "K4 V4 O4 F16\n1.0\n0.000000 5.482749 -0.023283\n13.503203 0.000000 0.000000\n0.000000 -0.539139 -5.435059\nK V O F\n4 4 4 16\ndirect\n0.493396 0.882093 0.268580 K\n0.993396 0.617907 0.268580 K\n0.506604 0.117907 0.731420 K\n0.006604 0.382093 0.731420 K\n0.484410 0.644597 0.795624 V\n0.984411 0.855403 0.795623 V\n0.515589 0.355403 0.204376 V\n0.015589 0.144597 0.204376 V\n0.792487 0.080174 0.290464 O\n0.207513 0.919825 0.709536 O\n0.292486 0.419825 0.290464 O\n0.707513 0.580174 0.709536 O\n0.659021 0.754679 0.931292 F\n0.219854 0.564548 0.714901 F\n0.719854 0.935452 0.714900 F\n0.159021 0.745320 0.931292 F\n0.780146 0.435452 0.285099 F\n0.977092 0.894328 0.113779 F\n0.393184 0.719439 0.525339 F\n0.280146 0.064548 0.285099 F\n0.022908 0.105671 0.886221 F\n0.606816 0.280561 0.474661 F\n0.893184 0.780561 0.525339 F\n0.340979 0.245320 0.068708 F\n0.106816 0.219439 0.474661 F\n0.522908 0.394328 0.886220 F\n0.840979 0.254679 0.068708 F\n0.477092 0.605671 0.113779 F\n",
"nsites": 28,
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"elements": [
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"O",
"F"
],
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"density": 3.003560871430543,
"density_atomic": 0.06955617646020158,
"volume": 402.5523170616048,
"volume_molar": 8.657952559318336,
"formula_full": "K4 V4 O4 F16",
"formula_reduced": "KVOF4",
"formula_anonymous": "ABCD4",
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"spacegroup": 14
},
{
"id": "jvasp-47706",
"created_at": "2022-09-04T14:37:28.121647Z",
"updated_at": "2022-09-04T14:37:28.121667Z",
"structure_string": "Li1 Co1 Si1 O4\n1.0\n-0.000000 4.424258 -0.000000\n2.212128 -2.212129 4.276360\n4.424258 0.000000 -0.000000\nLi Co Si O\n1 1 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.750000 0.500000 0.750001 Co\n0.000000 0.000000 0.000000 Si\n0.351143 0.215817 0.084639 O\n0.699545 0.784183 0.351143 O\n0.864675 0.215817 0.699545 O\n0.084639 0.784183 0.864675 O\n",
"nsites": 7,
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"elements": [
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],
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"density_atomic": 0.08362630184820345,
"volume": 83.70572230619787,
"volume_molar": 7.201252030648505,
"formula_full": "Li1 Co1 Si1 O4",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 82
},
{
"id": "jvasp-40683",
"created_at": "2022-09-04T14:38:06.108048Z",
"updated_at": "2022-09-04T14:38:06.108080Z",
"structure_string": "Li3 Mn3 P3 O12\n1.0\n2.628424 -4.552564 -0.000000\n2.628424 4.552564 0.000000\n-0.000000 -0.000000 13.220785\nLi Mn P O\n3 3 3 12\ndirect\n0.000000 0.000000 0.833333 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.166667 Li\n0.499999 0.499999 0.333333 Mn\n-0.000000 0.499999 0.666667 Mn\n0.499999 -0.000000 0.000000 Mn\n0.499999 0.499999 0.833333 P\n-0.000000 0.499999 0.166667 P\n0.499999 -0.000000 0.500000 P\n0.181049 0.403533 0.232257 O\n0.222484 0.403533 0.767743 O\n0.181049 0.777515 0.101076 O\n0.222484 0.818950 0.565590 O\n0.818950 0.222484 0.101076 O\n0.403533 0.181049 0.434410 O\n0.818949 0.596466 0.232257 O\n0.777515 0.596466 0.767743 O\n0.596466 0.777515 0.898924 O\n0.403533 0.222484 0.898924 O\n0.777515 0.181049 0.565590 O\n0.596466 0.818949 0.434410 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 2.4695469085919406,
"density_atomic": 0.06637133795561055,
"volume": 316.4016373158681,
"volume_molar": 9.073405698145837,
"formula_full": "Li3 Mn3 P3 O12",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.557680963054187,
"spacegroup": 180
},
{
"id": "jvasp-50686",
"created_at": "2022-09-04T14:37:28.036817Z",
"updated_at": "2022-09-04T14:37:28.036847Z",
"structure_string": "Li2 Cu2 P2 O8\n1.0\n5.252208 0.000000 -0.835176\n-2.626103 4.538614 0.417588\n-1.215482 -0.000000 7.696592\nLi Cu P O\n2 2 2 8\ndirect\n-0.013981 0.181915 0.970403 Li\n0.804104 0.818084 0.470403 Li\n0.301352 0.889137 0.326752 Cu\n0.412214 0.110862 0.826752 Cu\n0.326222 0.642448 0.696754 P\n0.683775 0.357551 0.196754 P\n0.104598 0.770078 0.661899 O\n0.405337 0.643046 0.521249 O\n0.192105 0.328232 0.774920 O\n0.603072 -0.132913 0.839424 O\n0.334519 0.229921 0.161899 O\n0.762291 0.356953 0.021248 O\n0.863873 0.671767 0.274920 O\n0.735985 0.132913 0.339425 O\n",
"nsites": 14,
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"elements": [
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"P",
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],
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"density": 3.072200700012904,
"density_atomic": 0.07827260821903526,
"volume": 178.86206066907727,
"volume_molar": 7.6938036140917365,
"formula_full": "Li2 Cu2 P2 O8",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 9
},
{
"id": "jvasp-120450",
"created_at": "2022-09-04T14:38:38.002723Z",
"updated_at": "2022-09-04T14:38:38.002742Z",
"structure_string": "Dy4 Mo4 Br4 O16\n1.0\n6.561581 -0.042048 -2.046664\n-1.013001 6.884378 -1.848995\n-0.028287 0.097704 10.877549\nDy Mo Br O\n4 4 4 16\ndirect\n0.647933 0.121983 0.732747 Dy\n0.352067 0.878017 0.267254 Dy\n0.387616 0.657209 0.766996 Dy\n0.612384 0.342790 0.233005 Dy\n0.731682 0.811935 0.132828 Mo\n0.268317 0.188065 0.867173 Mo\n0.776097 0.597527 0.627414 Mo\n0.223902 0.402472 0.372586 Mo\n0.814984 0.289577 0.022273 Br\n0.185016 0.710423 0.977728 Br\n0.742357 0.010584 0.481219 Br\n0.257643 0.989416 0.518782 Br\n0.330467 0.488340 0.549490 O\n0.669533 0.511660 0.450511 O\n0.273362 0.586114 0.299590 O\n0.726638 0.413886 0.700411 O\n0.956983 0.340031 0.331251 O\n0.043017 0.659968 0.668749 O\n0.599350 0.014147 0.176871 O\n0.331509 0.273923 0.042128 O\n0.375884 0.354605 0.797518 O\n0.624115 0.645395 0.202483 O\n-0.000233 0.128546 0.793630 O\n0.000233 0.871453 0.206370 O\n0.655518 0.794536 0.702142 O\n0.668490 0.726076 0.957873 O\n0.400650 0.985853 0.823130 O\n0.344481 0.205464 0.297859 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.05692342407371786,
"volume": 491.88889206206227,
"volume_molar": 10.57937195099352,
"formula_full": "Dy4 Mo4 Br4 O16",
"formula_reduced": "DyMoBrO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-43659",
"created_at": "2022-09-04T14:36:05.803939Z",
"updated_at": "2022-09-04T14:36:05.803966Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.929530 0.000000 0.000000\n0.000000 6.356285 0.000000\n0.000000 0.000000 9.404382\nLi Mn P O\n4 4 4 16\ndirect\n0.019490 0.250000 0.333045 Li\n0.480510 0.250000 0.833045 Li\n0.980510 0.750001 0.666955 Li\n0.519490 0.750001 0.166955 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.478528 0.750001 0.820329 P\n0.021472 0.750001 0.320329 P\n0.521472 0.250000 0.179671 P\n0.978528 0.250000 0.679671 P\n0.083572 0.750001 0.155323 O\n0.416428 0.750001 0.655323 O\n0.788633 0.750001 0.855285 O\n0.711367 0.750001 0.355285 O\n0.151446 0.548591 0.381040 O\n0.348554 0.548591 0.881040 O\n0.651446 0.451409 0.118960 O\n0.651446 0.048591 0.118960 O\n0.583572 0.250000 0.344677 O\n0.211367 0.250000 0.144715 O\n0.288633 0.250000 0.644715 O\n0.916428 0.250000 0.844677 O\n0.348554 0.951410 0.881040 O\n0.848554 0.048591 0.618960 O\n0.848554 0.451409 0.618960 O\n0.151446 0.951410 0.381040 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.535538750050014,
"density_atomic": 0.09502084630112227,
"volume": 294.67218078933587,
"volume_molar": 6.337704824176959,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.5472509630541875,
"spacegroup": 62
},
{
"id": "jvasp-47449",
"created_at": "2022-09-04T14:37:01.290268Z",
"updated_at": "2022-09-04T14:37:01.290299Z",
"structure_string": "Li2 Mn2 Si2 O8\n1.0\n-4.316848 3.932867 0.090502\n4.316848 0.090502 3.932867\n4.316848 3.932867 0.090502\nLi Mn Si O\n2 2 2 8\ndirect\n0.991897 -0.000001 0.008104 Li\n0.258103 0.500000 0.241897 Li\n0.625000 0.249999 0.625001 Mn\n0.125000 0.750000 0.625000 Mn\n0.625000 0.250000 0.125000 Si\n0.625000 0.750000 0.625001 Si\n0.838297 0.211121 0.372825 O\n0.838149 0.736387 0.425465 O\n0.411852 0.236386 0.351761 O\n0.838149 0.263613 0.898240 O\n0.411703 0.288878 0.877176 O\n0.833947 0.711121 0.877176 O\n0.416053 0.788879 0.372825 O\n0.411851 0.763613 0.824536 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.10489210473899076,
"volume": 133.47048412115507,
"volume_molar": 5.741271733449577,
"formula_full": "Li2 Mn2 Si2 O8",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.5528699773399017,
"spacegroup": 74
}
]
}