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{
"id": "mp-1221496",
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{
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{
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{
"id": "mp-1273514",
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"structure_string": "Li2 Mn1 V3 O8\n1.0\n6.030785 0.035687 0.025631\n3.046255 5.204904 0.025415\n3.046710 1.758756 4.899062\nLi Mn V O\n2 1 3 8\ndirect\n0.120798 0.120777 0.120699 Li\n0.501046 0.501143 0.501114 Li\n0.879180 0.878943 0.879191 Mn\n0.006387 0.491281 0.504588 V\n0.504675 0.006328 0.491379 V\n0.491264 0.504625 0.006296 V\n0.259333 0.259428 0.259325 O\n0.235063 0.265920 0.708007 O\n0.266035 0.707917 0.235207 O\n0.707973 0.235273 0.265988 O\n0.295611 0.760060 0.733285 O\n0.733342 0.295593 0.760046 O\n0.760007 0.733373 0.295610 O\n0.739289 0.739341 0.739269 O\n",
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{
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"structure_string": "Ca2 Pd4\n1.0\n0.000000 3.877233 3.877233\n3.877233 0.000000 3.877233\n3.877233 3.877233 0.000000\nCa Pd\n2 4\ndirect\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.125000 0.625000 0.125000 Pd\n0.125000 0.125000 0.625000 Pd\n0.625000 0.125000 0.125000 Pd\n0.125000 0.125000 0.125000 Pd\n",
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{
"id": "mp-1235410",
"created_at": "2022-09-04T14:46:35.430343Z",
"structure_string": "Li1 Ti1 H6 O2 F6\n1.0\n0.000000 0.000000 -5.978234\n-2.835107 -4.910549 0.000000\n-2.835107 4.910549 0.000000\nLi Ti H O F\n1 1 6 2 6\ndirect\n0.310197 0.666667 0.333333 Li\n0.996075 0.000000 0.000000 Ti\n0.719813 0.835679 0.321208 H\n0.719813 0.485528 0.164321 H\n0.273135 0.514973 0.683469 H\n0.719813 0.678792 0.514472 H\n0.273135 0.316532 0.831504 H\n0.273135 0.168496 0.485027 H\n0.657917 0.666667 0.333333 O\n0.321929 0.333333 0.666667 O\n0.802958 0.699283 0.751102 F\n0.802958 0.051819 0.300717 F\n0.216360 0.916607 0.229869 F\n0.802958 0.248898 0.948181 F\n0.216360 0.770131 0.686739 F\n0.216360 0.313261 0.083393 F\n",
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"formula_full": "Li1 Ti1 H6 O2 F6",
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{
"id": "mp-9439",
"created_at": "2022-09-04T14:46:35.479556Z",
"structure_string": "Yb2 Cu2 Sb2\n1.0\n2.227044 -3.857354 0.000000\n2.227044 3.857354 0.000000\n0.000000 0.000000 7.984048\nYb Cu Sb\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.666667 0.333333 0.250000 Cu\n0.333333 0.666667 0.750000 Cu\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n",
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"formula_full": "Yb2 Cu2 Sb2",
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"spacegroup": 194
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{
"id": "mp-554824",
"created_at": "2022-09-04T14:46:35.500650Z",
"structure_string": "La12 Ru4 O28\n1.0\n5.767937 0.000000 0.000000\n0.000000 8.911985 0.000000\n0.000000 3.156439 12.231917\nLa Ru O\n12 4 28\ndirect\n0.981964 0.296206 0.572670 La\n0.513697 0.569957 0.631681 La\n0.013697 0.430043 0.868319 La\n0.018036 0.703794 0.427330 La\n0.518036 0.296206 0.072670 La\n0.989025 0.000808 0.858633 La\n0.489025 0.999192 0.641367 La\n0.986303 0.569957 0.131681 La\n0.481964 0.703794 0.927330 La\n0.510975 0.000808 0.358633 La\n0.486303 0.430043 0.368319 La\n0.010975 0.999192 0.141367 La\n0.454824 0.215108 0.831700 Ru\n0.545176 0.784892 0.168300 Ru\n0.045176 0.215108 0.331700 Ru\n0.954824 0.784892 0.668300 Ru\n0.237612 0.171837 0.966947 O\n0.741343 0.191112 0.922869 O\n0.148436 0.239219 0.753383 O\n0.947665 0.563770 0.676943 O\n0.568830 0.008692 0.169488 O\n0.383439 0.748852 0.308248 O\n0.616561 0.251148 0.691752 O\n0.883439 0.251148 0.191752 O\n0.052335 0.436230 0.323057 O\n0.241343 0.808888 0.577131 O\n0.851564 0.760781 0.246617 O\n0.931170 0.008692 0.669488 O\n0.351564 0.239219 0.253383 O\n0.431170 0.991308 0.830512 O\n0.758657 0.191112 0.422869 O\n0.762388 0.828163 0.033053 O\n0.737612 0.828163 0.533053 O\n0.240509 0.493103 0.011275 O\n0.740509 0.506897 0.488725 O\n0.552335 0.563770 0.176943 O\n0.068830 0.991308 0.330512 O\n0.262388 0.171837 0.466947 O\n0.116561 0.748852 0.808248 O\n0.759491 0.506897 0.988725 O\n0.447665 0.436230 0.823057 O\n0.258657 0.808888 0.077131 O\n0.648436 0.760781 0.746617 O\n0.259491 0.493103 0.511275 O\n",
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{
"id": "mp-19279",
"created_at": "2022-09-04T14:46:35.620586Z",
"structure_string": "Li2 Mn1 O2\n1.0\n3.226028 0.000000 0.000000\n-1.613014 2.793822 0.000000\n0.000000 0.000000 5.334026\nLi Mn O\n2 1 2\ndirect\n0.666666 0.333335 0.368285 Li\n0.333333 0.666666 0.631717 Li\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666666 0.246202 O\n0.666666 0.333335 0.753798 O\n",
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"formula_full": "Li2 Mn1 O2",
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{
"id": "mp-1112409",
"created_at": "2022-09-04T14:46:35.628642Z",
"structure_string": "Rb2 Hg1 Bi1 F6\n1.0\n0.000000 4.844102 4.844102\n4.844102 0.000000 4.844102\n4.844102 4.844102 0.000000\nRb Hg Bi F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Bi\n0.766771 0.233229 0.233229 F\n0.233229 0.233229 0.766771 F\n0.233229 0.766771 0.766771 F\n0.233229 0.766771 0.233229 F\n0.766771 0.233229 0.766771 F\n0.766771 0.766771 0.233229 F\n",
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{
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"structure_string": "Ba2 Mg1 Nb6 N2 O14\n1.0\n9.284492 -0.581768 0.076154\n-0.633971 10.276177 3.013737\n0.040288 0.372426 4.014364\nBa Mg Nb N O\n2 1 6 2 14\ndirect\n0.290481 0.905770 0.888344 Ba\n0.695376 0.172231 0.070139 Ba\n0.888982 0.912548 0.789459 Mg\n0.031091 0.270291 0.476574 Nb\n0.280403 0.456590 0.790132 Nb\n0.395097 0.262285 0.482702 Nb\n0.608730 0.752070 0.527492 Nb\n0.754636 0.526942 0.237338 Nb\n0.979614 0.693064 0.568357 Nb\n0.767530 0.592432 0.673457 N\n0.889372 0.394864 0.365039 N\n0.070886 0.875910 0.446130 O\n0.078641 0.298865 0.949956 O\n0.137494 0.597343 0.652131 O\n0.239827 0.425890 0.320904 O\n0.213431 0.149522 0.600212 O\n0.440419 0.583424 0.664965 O\n0.407918 0.283698 0.962668 O\n0.463468 0.863269 0.421508 O\n0.511218 0.117117 0.630398 O\n0.627066 0.728218 0.036436 O\n0.584514 0.403411 0.346448 O\n0.780623 0.886863 0.360726 O\n0.939059 0.713572 0.055746 O\n0.895247 0.110578 0.634437 O\n",
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{
"id": "mp-777185",
"created_at": "2022-09-04T14:46:33.560728Z",
"structure_string": "Li8 V4 P6 O24\n1.0\n8.432204 0.000000 0.000000\n4.107573 7.369951 0.000000\n4.155008 2.444844 7.816024\nLi V P O\n8 4 6 24\ndirect\n0.338740 0.079141 0.857271 Li\n0.727992 0.333926 0.859360 Li\n0.065579 0.728112 0.898946 Li\n0.788730 0.260541 0.411809 Li\n0.211270 0.739459 0.588191 Li\n0.934421 0.271888 0.101054 Li\n0.272008 0.666074 0.140640 Li\n0.661260 0.920859 0.142729 Li\n0.150576 0.147619 0.560633 V\n0.849424 0.852381 0.439367 V\n0.350196 0.347196 0.960047 V\n0.649804 0.652804 0.039953 V\n0.755705 0.038609 0.756633 P\n0.044609 0.462310 0.744674 P\n0.456652 0.749793 0.750595 P\n0.543348 0.250207 0.249405 P\n0.955391 0.537690 0.255326 P\n0.244295 0.961391 0.243367 P\n0.199611 0.150400 0.095979 O\n0.564315 0.198873 0.096361 O\n0.142815 0.548568 0.106022 O\n0.543727 0.160888 0.804256 O\n0.881084 0.142735 0.731640 O\n0.811950 0.005801 0.584240 O\n0.152664 0.259205 0.723373 O\n0.164542 0.513463 0.794958 O\n0.503201 0.536014 0.798486 O\n0.392851 0.186207 0.410778 O\n0.745074 0.140526 0.281548 O\n0.990482 0.383390 0.420756 O\n0.009518 0.616610 0.579244 O\n0.254926 0.859474 0.718452 O\n0.607149 0.813793 0.589222 O\n0.496799 0.463986 0.201514 O\n0.835458 0.486537 0.205042 O\n0.847336 0.740795 0.276627 O\n0.188050 0.994199 0.415760 O\n0.118916 0.857265 0.268360 O\n0.456273 0.839112 0.195744 O\n0.857185 0.451432 0.893978 O\n0.435685 0.801127 0.903639 O\n0.800389 0.849600 0.904021 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.8344972300773925,
"density_atomic": 0.08646845533744986,
"volume": 485.72626671879055,
"volume_molar": 6.964552259547286,
"formula_full": "Li8 V4 P6 O24",
"formula_reduced": "Li4V2(PO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -315.55315361000004,
"energy_per_atom": -7.5131703240476195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.26515361,
"band_gap": 0.5211999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.647000Z",
"spacegroup": 2
}
]
}