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{
"id": "mp-1044743",
"created_at": "2022-09-04T14:47:02.998050Z",
"structure_string": "Pr2 Mg2 W4 O12\n1.0\n5.719666 0.000000 0.000000\n0.000000 5.503929 0.000000\n0.000000 5.472501 8.110641\nPr Mg W O\n2 2 4 12\ndirect\n0.303043 0.758282 0.249325 Pr\n0.696957 0.758282 0.749325 Pr\n0.798367 0.235390 0.249016 Mg\n0.201633 0.235390 0.749016 Mg\n0.755482 0.999061 0.999812 W\n0.752156 0.499670 0.499412 W\n0.244518 0.999061 0.499812 W\n0.247844 0.499670 0.999412 W\n0.835027 0.357753 0.752010 O\n0.039179 0.125533 0.069584 O\n0.046751 0.780528 0.431316 O\n0.557438 0.897349 0.432442 O\n0.569779 0.239729 0.070864 O\n0.301178 0.606703 0.746266 O\n0.164973 0.357753 0.252010 O\n0.953249 0.780528 0.931316 O\n0.960821 0.125533 0.569584 O\n0.442562 0.897349 0.932442 O\n0.430221 0.239729 0.570864 O\n0.698822 0.606703 0.246266 O\n",
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{
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"formula_full": "V4 Co2 P4 O20",
"formula_reduced": "V2Co(PO5)2",
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"spacegroup": 14
},
{
"id": "mp-1181816",
"created_at": "2022-09-04T14:46:22.156908Z",
"structure_string": "Mn2 Sn2 O6\n1.0\n2.789257 2.557690 12.840305\n-2.642166 2.888132 5.828997\n-2.403088 -3.707455 -4.162546\nMn Sn O\n2 2 6\ndirect\n0.403660 0.494111 0.073443 Mn\n0.596340 0.505889 0.926557 Mn\n0.761357 0.698488 0.835270 Sn\n0.238643 0.301512 0.164730 Sn\n0.884615 0.484456 0.599827 O\n0.582846 0.172634 0.876661 O\n0.324073 0.488766 0.245973 O\n0.115385 0.515544 0.400173 O\n0.417154 0.827366 0.123339 O\n0.675927 0.511234 0.754027 O\n",
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"formula_full": "Mn2 Sn2 O6",
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{
"id": "mp-23105",
"created_at": "2022-09-04T14:42:22.250325Z",
"structure_string": "Sr3 Fe2 Br2 O5\n1.0\n3.963670 0.000000 -0.609435\n-0.093704 3.962562 -0.609435\n0.071359 0.073067 13.658381\nO Fe Br Sr\n5 2 2 3\ndirect\n0.081853 0.581853 0.163709 O\n0.918146 0.418146 0.836291 O\n0.418146 0.918146 0.836291 O\n0.499999 0.500000 0.000000 O\n0.581854 0.081853 0.163709 O\n0.428063 0.428061 0.856124 Fe\n0.571937 0.571938 0.143876 Fe\n0.305724 0.305724 0.611447 Br\n0.694276 0.694276 0.388553 Br\n0.858995 0.858997 0.717991 Sr\n0.141005 0.141005 0.282009 Sr\n0.000000 0.000000 0.000000 Sr\n",
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{
"id": "mp-771072",
"created_at": "2022-09-04T14:47:21.511250Z",
"structure_string": "Li3 V3 Fe1 O8\n1.0\n10.348744 0.063954 0.011233\n8.722220 5.693351 -0.039386\n13.891052 4.171320 2.501623\nLi V Fe O\n3 3 1 8\ndirect\n0.000001 0.500013 0.499989 Li\n0.500014 0.000004 0.499987 Li\n0.499986 0.499991 0.500015 Li\n0.999943 0.499960 0.000064 V\n0.499958 0.999955 0.000060 V\n0.500069 0.500064 0.999919 V\n0.000074 0.000077 0.999912 Fe\n0.003177 0.016271 0.243547 O\n0.993342 0.514351 0.257138 O\n0.504571 0.994329 0.261936 O\n0.996839 0.983745 0.756434 O\n0.503713 0.477196 0.273761 O\n0.006639 0.485611 0.742887 O\n0.495402 0.005658 0.738081 O\n0.496270 0.522775 0.726269 O\n",
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"formula_full": "Li3 V3 Fe1 O8",
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"spacegroup": 12
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{
"id": "mp-1516972",
"created_at": "2022-09-04T14:43:44.032719Z",
"structure_string": "Sr1 Eu1 V1 W1 O6\n1.0\n-0.000000 -4.033561 -4.033561\n4.033561 0.000000 -4.033561\n4.033561 -4.033561 0.000000\nSr Eu V W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.000000 -0.000000 -0.000000 V\n0.500000 0.500000 0.500000 W\n0.742343 0.257657 0.257657 O\n0.257657 0.742343 0.742343 O\n0.742343 0.257657 0.742343 O\n0.257657 0.742343 0.257657 O\n0.742343 0.742343 0.257657 O\n0.257657 0.257657 0.742343 O\n",
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"elements": [
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],
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"density": 7.216119577454539,
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"formula_full": "Sr1 Eu1 V1 W1 O6",
"formula_reduced": "SrEuVWO6",
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"spacegroup": 216
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{
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"created_at": "2022-09-04T14:40:35.871046Z",
"structure_string": "U2 Mn2 Se6\n1.0\n1.953442 -5.477495 0.000000\n1.953442 5.477495 0.000000\n0.000000 0.000000 9.162616\nU Mn Se\n2 2 6\ndirect\n0.780502 0.219498 0.250000 U\n0.219498 0.780502 0.750000 U\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.922430 0.077570 0.750000 Se\n0.077570 0.922430 0.250000 Se\n0.635992 0.364008 0.962172 Se\n0.364008 0.635992 0.037828 Se\n0.364008 0.635992 0.462172 Se\n0.635992 0.364008 0.537828 Se\n",
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"formula_full": "U2 Mn2 Se6",
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{
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"structure_string": "Li4 V2 Cr2 O8\n1.0\n-2.962596 2.968940 4.260006\n2.962596 -2.968940 4.260006\n2.962596 2.968940 -4.260006\nLi V Cr O\n4 2 2 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.753647 0.737294 0.483646 O\n0.752000 0.739471 0.012529 O\n0.226941 0.739471 0.487471 O\n0.246353 0.729999 0.983646 O\n0.753647 0.270001 0.016354 O\n0.773059 0.260529 0.512529 O\n0.248000 0.260529 0.987471 O\n0.246353 0.262706 0.516354 O\n",
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{
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"structure_string": "Li4 Cr3 Ni1 O8\n1.0\n4.425819 2.555241 0.007693\n2.962971 -1.710426 4.842988\n2.962738 -5.131595 0.000022\nLi Cr Ni O\n4 3 1 8\ndirect\n0.000607 0.997393 0.001276 Li\n0.999400 0.002618 0.498718 Li\n0.500007 0.999999 0.250006 Li\n0.500009 0.000002 0.749995 Li\n0.999969 0.499994 0.001259 Cr\n0.000008 0.500005 0.498740 Cr\n0.500027 0.499991 0.750002 Cr\n0.500002 0.500004 0.250002 Ni\n0.234013 0.270885 0.364563 O\n0.247203 0.273496 0.863257 O\n0.740384 0.275636 0.095840 O\n0.259608 0.724359 0.404159 O\n0.259604 0.724354 0.871484 O\n0.765983 0.729134 0.135430 O\n0.740399 0.275636 0.628519 O\n0.752776 0.726495 0.636751 O\n",
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{
"id": "mp-1102410",
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"structure_string": "Ca2 Al1 Cl1 O8\n1.0\n6.102057 0.000000 0.000000\n-3.041779 -5.297441 0.000000\n-3.038517 1.647345 -6.116100\nCa Al Cl O\n2 1 1 8\ndirect\n0.609193 0.305397 0.913183 Ca\n0.390807 0.694603 0.086817 Ca\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Cl\n0.182204 0.924348 0.880914 O\n0.623613 0.704576 0.879006 O\n0.961220 0.260515 0.880982 O\n0.817796 0.075652 0.119086 O\n0.376387 0.295424 0.120994 O\n0.038780 0.739485 0.119018 O\n0.327425 0.161018 0.510754 O\n0.672575 0.838982 0.489246 O\n",
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{
"id": "mp-768580",
"created_at": "2022-09-04T14:45:54.620862Z",
"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n9.207398 -0.140237 0.197444\n-0.162588 8.335449 0.025902\n3.836717 4.090374 6.104731\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.139501 0.742514 0.178337 Li\n0.126035 0.066575 0.608918 Li\n0.873965 0.933425 0.391082 Li\n0.860499 0.257486 0.821663 Li\n0.564987 0.849296 0.289831 Mn\n0.435013 0.150704 0.710169 Mn\n0.047598 0.354015 0.292124 V\n0.952402 0.645985 0.707876 V\n0.254009 0.045546 0.206397 P\n0.242253 0.460987 0.497501 P\n0.256186 0.751430 0.777840 P\n0.743814 0.248570 0.222160 P\n0.757747 0.539013 0.502499 P\n0.745991 0.954454 0.793603 P\n0.097733 0.839005 0.372194 O\n0.270482 0.124713 0.985439 O\n0.178205 0.171826 0.295987 O\n0.191806 0.498165 0.327793 O\n0.088813 0.475593 0.680451 O\n0.119879 0.792542 0.712674 O\n0.417294 0.027922 0.200778 O\n0.246166 0.254486 0.612073 O\n0.415206 0.617225 0.373110 O\n0.186075 0.535971 0.980072 O\n0.264634 0.884570 0.855195 O\n0.432655 0.792278 0.585426 O\n0.567345 0.207722 0.414574 O\n0.735366 0.115430 0.144805 O\n0.813925 0.464029 0.019928 O\n0.584794 0.382775 0.626890 O\n0.753834 0.745514 0.387927 O\n0.582706 0.972078 0.799222 O\n0.880121 0.207458 0.287326 O\n0.911187 0.524407 0.319549 O\n0.808194 0.501835 0.672207 O\n0.821795 0.828174 0.704013 O\n0.729518 0.875287 0.014561 O\n0.902267 0.160995 0.627806 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9156275973041947,
"density_atomic": 0.08243839032024898,
"volume": 460.950290906714,
"volume_molar": 7.305019829482052,
"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -293.63014518,
"energy_per_atom": -7.72710908368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.40614518,
"band_gap": 1.1712,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.680000Z",
"spacegroup": 2
},
{
"id": "mp-759828",
"created_at": "2022-09-04T14:43:35.863021Z",
"structure_string": "Li2 Mn2 V2 P4 H4 O20\n1.0\n5.244304 0.000000 0.000000\n-1.769565 7.135617 0.000000\n-1.639813 -2.809907 9.588546\nLi Mn V P H O\n2 2 2 4 4 20\ndirect\n0.353902 0.129233 0.278669 Li\n0.646098 0.870767 0.721331 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.748290 0.743450 0.249869 V\n0.251710 0.256550 0.750131 V\n0.617579 0.287582 0.062423 P\n0.887902 0.204569 0.436603 P\n0.112098 0.795431 0.563397 P\n0.382421 0.712418 0.937577 P\n0.150362 0.794938 0.141517 H\n0.328925 0.679033 0.346953 H\n0.671075 0.320967 0.653047 H\n0.849638 0.205062 0.858483 H\n0.801495 0.159145 0.088751 O\n0.359530 0.222936 0.111505 O\n0.436455 0.720047 0.095446 O\n0.776936 0.503583 0.149875 O\n0.154026 0.259946 0.393593 O\n0.032364 0.880611 0.163141 O\n0.707425 0.336077 0.408596 O\n0.481425 0.620634 0.344600 O\n0.289062 0.005100 0.654169 O\n0.065450 0.784540 0.404334 O\n0.934550 0.215460 0.595666 O\n0.710938 0.994900 0.345831 O\n0.518575 0.379366 0.655400 O\n0.292575 0.663923 0.591404 O\n0.967636 0.119389 0.836859 O\n0.845974 0.740054 0.606407 O\n0.223064 0.496417 0.850125 O\n0.563545 0.279953 0.904554 O\n0.640470 0.777064 0.888495 O\n0.198505 0.840855 0.911249 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.117098990619641,
"density_atomic": 0.09475601122105884,
"volume": 358.81628576239336,
"volume_molar": 6.355418176004461,
"formula_full": "Li2 Mn2 V2 P4 H4 O20",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -253.72381202,
"energy_per_atom": -7.462465059411764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.24781202,
"band_gap": 0.4908999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.787000Z",
"spacegroup": 2
}
]
}