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{
"id": "mp-1101596",
"created_at": "2022-09-04T14:46:31.146903Z",
"structure_string": "Li8 Fe4 P8 O28\n1.0\n6.442251 3.971605 0.000000\n-6.442251 3.971605 0.000000\n0.000000 0.290529 11.181876\nLi Fe P O\n8 4 8 28\ndirect\n0.705522 0.273561 0.502324 Li\n0.726439 0.294478 0.997676 Li\n0.720263 0.279737 0.750000 Li\n0.279737 0.720263 0.250000 Li\n0.294478 0.726439 0.497676 Li\n0.273561 0.705522 0.002324 Li\n0.710229 0.289771 0.250000 Li\n0.289771 0.710229 0.750000 Li\n0.305469 0.308674 0.616898 Fe\n0.694531 0.691326 0.383102 Fe\n0.308674 0.305469 0.116898 Fe\n0.691326 0.694531 0.883102 Fe\n0.908149 0.676336 0.632374 P\n0.091851 0.323664 0.367626 P\n0.915483 0.704598 0.128253 P\n0.295402 0.084517 0.371747 P\n0.704598 0.915483 0.628253 P\n0.323664 0.091851 0.867626 P\n0.084517 0.295402 0.871747 P\n0.676336 0.908149 0.132374 P\n0.120781 0.714644 0.625103 O\n0.576642 0.804731 0.252318 O\n0.089884 0.106121 0.373559 O\n0.879219 0.285356 0.374897 O\n0.802778 0.589065 0.242735 O\n0.780779 0.563152 0.525428 O\n0.234658 0.865976 0.373824 O\n0.409614 0.187538 0.484711 O\n0.910116 0.893879 0.626441 O\n0.865976 0.234658 0.873824 O\n0.219221 0.436848 0.474572 O\n0.195269 0.423358 0.247682 O\n0.106121 0.089884 0.873559 O\n0.812462 0.590386 0.015289 O\n0.436848 0.219221 0.974572 O\n0.563152 0.780779 0.025428 O\n0.187538 0.409614 0.984711 O\n0.765342 0.134024 0.626176 O\n0.423358 0.195269 0.747682 O\n0.197222 0.410935 0.757265 O\n0.893879 0.910116 0.126441 O\n0.410935 0.197222 0.257265 O\n0.134024 0.765342 0.126176 O\n0.714644 0.120781 0.125103 O\n0.589065 0.802778 0.742735 O\n0.590386 0.812462 0.515289 O\n0.285356 0.879219 0.874897 O\n0.804731 0.576642 0.752318 O\n",
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"volume": 572.200664642851,
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"formula_full": "Li8 Fe4 P8 O28",
"formula_reduced": "Li2FeP2O7",
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"spacegroup": 15
},
{
"id": "mp-20550",
"created_at": "2022-09-04T14:46:26.539005Z",
"structure_string": "Ce3 Pb1 C1\n1.0\n5.986195 0.000000 0.000000\n0.000000 5.986195 0.000000\n0.000000 0.000000 5.986195\nCe Pb C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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],
"chemical_system": "C-Ce-Pb",
"density": 4.95081763190947,
"density_atomic": 0.023308666324726685,
"volume": 214.5124877735204,
"volume_molar": 25.83648792299838,
"formula_full": "Ce3 Pb1 C1",
"formula_reduced": "Ce3PbC",
"formula_anonymous": "ABC3",
"energy": -21.93123054,
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"updated_at": "2021-11-28T01:37:37.884000Z",
"spacegroup": 221
},
{
"id": "mp-1227223",
"created_at": "2022-09-04T14:46:26.540090Z",
"structure_string": "Ca1 Mn1 V4 Cu2 O12\n1.0\n-3.669293 3.739403 3.741894\n3.669293 -3.739403 3.741894\n3.669293 3.739403 -3.741894\nCa Mn V Cu O\n1 1 4 2 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.694098 0.176240 0.870338 O\n0.305902 0.823760 0.129662 O\n0.305902 0.176240 0.482142 O\n0.694098 0.823760 0.517858 O\n0.882035 0.701995 0.180040 O\n0.117965 0.298005 0.819960 O\n0.478045 0.298005 0.180040 O\n0.521955 0.701995 0.819960 O\n0.183059 0.878262 0.695203 O\n0.816941 0.121738 0.304797 O\n0.183059 0.487856 0.304797 O\n0.816941 0.512144 0.695203 O\n",
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"elements": [
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],
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"density": 4.99583230925756,
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"formula_full": "Ca1 Mn1 V4 Cu2 O12",
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"updated_at": "2021-11-28T01:37:40.143000Z",
"spacegroup": 71
},
{
"id": "mp-763447",
"created_at": "2022-09-04T14:46:23.273546Z",
"structure_string": "Li5 Ti2 Co5 O12\n1.0\n4.477998 2.530174 0.000000\n-4.477998 2.530174 0.000000\n0.000000 1.904664 9.707433\nLi Ti Co O\n5 2 5 12\ndirect\n0.669403 0.826521 0.244164 Li\n0.173479 0.330597 0.755836 Li\n0.817720 0.682912 0.750814 Li\n0.082853 0.917147 0.000000 Li\n0.317088 0.182280 0.249186 Li\n0.747450 0.252550 0.000000 Ti\n0.243016 0.756984 0.500000 Ti\n0.913443 0.086557 0.500000 Co\n0.998829 0.507184 0.244387 Co\n0.492816 0.001171 0.755613 Co\n0.579735 0.420265 0.500000 Co\n0.417807 0.582193 0.000000 Co\n0.764618 0.955432 0.883958 O\n0.522727 0.716070 0.615754 O\n0.880308 0.393943 0.620559 O\n0.394498 0.864800 0.110954 O\n0.687237 0.519115 0.111783 O\n0.044568 0.235382 0.116042 O\n0.980067 0.797130 0.373765 O\n0.606057 0.119692 0.379441 O\n0.283930 0.477273 0.384246 O\n0.135200 0.605502 0.889046 O\n0.480885 0.312763 0.888217 O\n0.202870 0.019933 0.626235 O\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Co-Li-O-Ti",
"density": 4.658374466758563,
"density_atomic": 0.10910447412831975,
"volume": 219.97264724243266,
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"formula_full": "Li5 Ti2 Co5 O12",
"formula_reduced": "Li5Ti2Co5O12",
"formula_anonymous": "A2B5C5D12",
"energy": -170.94990506,
"energy_per_atom": -7.122912710833333,
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"spacegroup": 5
},
{
"id": "mp-568820",
"created_at": "2022-09-04T14:46:23.292665Z",
"structure_string": "Pu4 Co34\n1.0\n4.144725 -7.178875 0.000000\n4.144725 7.178875 0.000000\n0.000000 0.000000 8.081326\nPu Co\n4 34\ndirect\n0.000000 0.000000 0.250000 Pu\n0.000000 0.000000 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.333333 0.666667 0.750000 Pu\n0.329613 0.374045 0.250000 Co\n0.500000 0.000000 0.000000 Co\n0.625955 0.955568 0.250000 Co\n0.670387 0.625955 0.750000 Co\n0.832341 0.167659 0.476978 Co\n0.335319 0.167659 0.476978 Co\n0.167659 0.335319 0.523022 Co\n0.374045 0.329613 0.750000 Co\n0.333333 0.666667 0.395297 Co\n0.666667 0.333333 0.895297 Co\n0.955568 0.625955 0.750000 Co\n0.664681 0.832341 0.976978 Co\n0.374045 0.044432 0.750000 Co\n0.832341 0.167659 0.023022 Co\n0.167659 0.335319 0.976978 Co\n0.832341 0.664681 0.476978 Co\n0.044432 0.374045 0.250000 Co\n0.832341 0.664681 0.023022 Co\n0.666667 0.333333 0.604703 Co\n0.664681 0.832341 0.523022 Co\n0.500000 0.500000 0.000000 Co\n0.333333 0.666667 0.104703 Co\n0.167659 0.832341 0.523022 Co\n0.000000 0.500000 0.000000 Co\n0.670387 0.044432 0.750000 Co\n0.335319 0.167659 0.023022 Co\n0.625955 0.670387 0.250000 Co\n0.167659 0.832341 0.976978 Co\n0.044432 0.670387 0.250000 Co\n0.000000 0.500000 0.500000 Co\n0.955568 0.329613 0.750000 Co\n0.329613 0.955568 0.250000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n",
"nsites": 38,
"nelements": 2,
"elements": [
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"chemical_system": "Co-Pu",
"density": 10.288713571498878,
"density_atomic": 0.07901669531414428,
"volume": 480.911025814539,
"volume_molar": 7.621352343397757,
"formula_full": "Pu4 Co34",
"formula_reduced": "Pu2Co17",
"formula_anonymous": "A2B17",
"energy": -288.36587052,
"energy_per_atom": -7.58857554,
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"spacegroup": 194
},
{
"id": "mp-1233397",
"created_at": "2022-09-04T14:46:23.294089Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.239763 0.082106 -2.469599\n-0.570588 7.581797 -1.445213\n0.245299 0.128057 10.813512\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.788829 0.111100 0.771874 K\n0.211171 0.888900 0.228126 K\n0.500000 0.000000 0.000000 Mg\n0.660045 0.332766 0.338224 Fe\n0.339955 0.667234 0.661776 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.662191 0.734209 0.518745 P\n0.337809 0.265791 0.481255 P\n0.289772 0.093468 0.809196 P\n0.710228 0.906532 0.190804 P\n0.069813 0.591986 0.842042 P\n0.930187 0.408014 0.157958 P\n0.715497 0.559217 0.456553 O\n0.284503 0.440783 0.543447 O\n0.812292 0.879867 0.565404 O\n0.187708 0.120133 0.434596 O\n0.607820 0.078373 0.204371 O\n0.392180 0.921627 0.795629 O\n0.443942 0.222568 0.906043 O\n0.556058 0.777432 0.093957 O\n0.861126 0.855891 0.298291 O\n0.138874 0.144109 0.701709 O\n0.882117 0.357365 0.270782 O\n0.117883 0.642635 0.729218 O\n0.790470 0.457772 0.042171 O\n0.209530 0.542228 0.957829 O\n0.430301 0.273666 0.375578 O\n0.569699 0.726334 0.624422 O\n0.811525 0.205366 0.464473 F\n0.188475 0.794634 0.535527 F\n0.514198 0.419160 0.176365 F\n0.485802 0.580840 0.823635 F\n0.807028 0.954907 0.078731 F\n0.192972 0.045093 0.921269 F\n0.907319 0.447058 0.785042 F\n0.092681 0.552942 0.214958 F\n0.493755 0.204567 0.601317 F\n0.506245 0.795433 0.398683 F\n0.039906 0.254672 0.103450 F\n0.960094 0.745328 0.896550 F\n",
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"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
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{
"id": "mp-1216627",
"created_at": "2022-09-04T14:46:23.300418Z",
"structure_string": "U1 Ta1 C2\n1.0\n5.698067 -1.630096 0.000000\n5.698067 1.630096 0.000000\n5.231731 0.000000 2.784630\nU Ta C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 Ta\n0.741733 0.741733 0.741733 C\n0.258267 0.258267 0.258267 C\n",
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"formula_full": "U1 Ta1 C2",
"formula_reduced": "UTaC2",
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{
"id": "mp-1326305",
"created_at": "2022-09-04T14:46:26.568282Z",
"structure_string": "Ca4 Mn2 Ni2 O12\n1.0\n4.655913 4.410264 0.000000\n-4.655913 4.410264 0.000000\n0.000000 0.677525 6.262302\nCa Mn Ni O\n4 2 2 12\ndirect\n0.121664 0.878336 0.000000 Ca\n0.888049 0.111951 0.500000 Ca\n0.739014 0.613014 0.356979 Ca\n0.386986 0.260986 0.643021 Ca\n0.498393 0.000026 0.248839 Mn\n0.999974 0.501607 0.751161 Mn\n0.245272 0.754728 0.500000 Ni\n0.748257 0.251743 0.000000 Ni\n0.606806 0.279881 0.293635 O\n0.416744 0.709440 0.253815 O\n0.496893 0.925998 0.550590 O\n0.200207 0.009170 0.327833 O\n0.074002 0.503107 0.449410 O\n0.290560 0.583256 0.746185 O\n0.037349 0.207998 0.819926 O\n0.720119 0.393194 0.706365 O\n0.910322 0.525073 0.036851 O\n0.792002 0.962651 0.180074 O\n0.474927 0.089678 0.963149 O\n0.990830 0.799793 0.672167 O\n",
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"formula_full": "Ca4 Mn2 Ni2 O12",
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{
"id": "mp-772171",
"created_at": "2022-09-04T14:46:27.075956Z",
"structure_string": "Cr4 P8 O24\n1.0\n4.015391 4.023533 0.000000\n-4.015391 4.023533 0.000000\n0.000000 1.060003 16.477073\nCr P O\n4 8 24\ndirect\n0.064094 0.852361 0.906547 Cr\n0.852361 0.064094 0.406547 Cr\n0.676967 0.063425 0.615069 Cr\n0.063425 0.676967 0.115069 Cr\n0.004209 0.562724 0.650386 P\n0.562724 0.004209 0.150386 P\n0.565064 0.522262 0.873567 P\n0.272813 0.791373 0.511112 P\n0.522262 0.565064 0.373567 P\n0.791373 0.272813 0.011112 P\n0.294769 0.256071 0.759381 P\n0.256071 0.294769 0.259381 P\n0.883757 0.790145 0.665729 O\n0.790145 0.883757 0.165729 O\n0.772250 0.679692 0.859460 O\n0.679692 0.772250 0.359460 O\n0.504223 0.911518 0.523620 O\n0.911518 0.504223 0.023620 O\n0.862917 0.362705 0.621888 O\n0.362705 0.862917 0.121888 O\n0.334517 0.622196 0.903492 O\n0.626548 0.301714 0.935226 O\n0.056006 0.939543 0.499068 O\n0.622196 0.334517 0.403492 O\n0.525279 0.384406 0.791994 O\n0.301714 0.626548 0.435226 O\n0.939543 0.056006 0.999068 O\n0.384406 0.525279 0.291994 O\n0.226480 0.605061 0.585543 O\n0.605061 0.226480 0.085543 O\n0.139922 0.481471 0.730260 O\n0.481471 0.139922 0.230260 O\n0.378523 0.120072 0.688235 O\n0.120072 0.378523 0.188235 O\n0.159947 0.131705 0.828069 O\n0.131705 0.159947 0.328069 O\n",
"nsites": 36,
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"elements": [
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"formula_full": "Cr4 P8 O24",
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},
{
"id": "mp-555354",
"created_at": "2022-09-04T14:46:23.287925Z",
"structure_string": "K2 Mn2 Se4 O16\n1.0\n-3.037439 4.703167 0.214666\n-0.022833 0.005925 8.149684\n6.814019 4.731023 0.991364\nK Mn Se O\n2 2 4 16\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.005948 0.203309 0.623901 Se\n0.505948 0.203309 0.123901 Se\n0.994052 0.796691 0.376099 Se\n0.494052 0.796691 0.876099 Se\n0.266217 0.186493 0.511449 O\n0.766217 0.186493 0.011449 O\n0.733783 0.813507 0.488551 O\n0.233783 0.813507 0.988551 O\n0.998336 0.964046 0.235397 O\n0.498336 0.964046 0.735397 O\n0.001664 0.035954 0.764603 O\n0.501664 0.035954 0.264603 O\n0.003901 0.385199 0.689927 O\n0.503901 0.385199 0.189927 O\n0.996099 0.614801 0.310073 O\n0.496099 0.614801 0.810073 O\n0.779411 0.188489 0.503418 O\n0.279411 0.188489 0.003418 O\n0.220589 0.811511 0.496582 O\n0.720589 0.811511 0.996582 O\n",
"nsites": 24,
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"elements": [
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"Se",
"O"
],
"chemical_system": "K-Mn-O-Se",
"density": 3.335170993016083,
"density_atomic": 0.06343399135977529,
"volume": 378.3460489484327,
"volume_molar": 9.493554844822134,
"formula_full": "K2 Mn2 Se4 O16",
"formula_reduced": "KMn(SeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -150.04607406,
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"spacegroup": 2
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{
"id": "mp-1179696",
"created_at": "2022-09-04T14:46:27.087594Z",
"structure_string": "Ru2 F6\n1.0\n4.554330 5.576034 13.265249\n-0.530581 3.201543 5.386780\n-3.730254 -6.478065 -4.582631\nRu F\n2 6\ndirect\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.000000 Ru\n0.679501 0.331882 0.806824 F\n0.852547 0.250000 0.705094 F\n0.127323 0.168118 0.806824 F\n0.320499 0.668118 0.193176 F\n0.147453 0.750000 0.294906 F\n0.872677 0.831882 0.193176 F\n",
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"elements": [
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],
"chemical_system": "F-Ru",
"density": 3.078483088484703,
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"formula_full": "Ru2 F6",
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"energy": -43.0641826,
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"updated_at": "2021-11-28T01:37:39.540000Z",
"spacegroup": 15
},
{
"id": "mp-1094814",
"created_at": "2022-09-04T14:46:23.304321Z",
"structure_string": "Ce1 Mg3\n1.0\n-1.590475 3.000099 5.742790\n1.590475 -3.000099 5.742790\n1.590475 3.000099 -5.742790\nCe Mg\n1 3\ndirect\n0.336785 0.000000 0.336785 Ce\n0.833062 0.500000 0.333062 Mg\n0.242612 0.244203 0.998409 Mg\n0.754206 0.755797 0.998409 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Mg"
],
"chemical_system": "Ce-Mg",
"density": 3.2273535454932842,
"density_atomic": 0.036493425538934976,
"volume": 109.60878407351441,
"volume_molar": 16.50198815557875,
"formula_full": "Ce1 Mg3",
"formula_reduced": "CeMg3",
"formula_anonymous": "AB3",
"energy": -10.31418994,
"energy_per_atom": -2.578547485,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:28.965000Z",
"spacegroup": 44
}
]
}