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{
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{
"id": "mp-759944",
"created_at": "2022-09-04T14:45:09.491181Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n-9.782324 0.000000 0.000000\n-4.884604 -8.485483 0.000000\n-0.037192 -0.047533 13.872134\nLi V P O\n10 6 16 58\ndirect\n0.910275 0.318310 0.560284 Li\n0.325273 0.771308 0.560947 Li\n0.664628 0.663967 0.882480 Li\n0.318292 0.909378 0.059209 Li\n0.913748 0.773367 0.060139 Li\n0.769676 0.905308 0.562057 Li\n0.092220 0.226790 0.939828 Li\n0.676657 0.096708 0.939928 Li\n0.677359 0.229805 0.439896 Li\n0.094601 0.677955 0.440849 Li\n0.427586 0.005525 0.256071 V\n0.565766 0.002113 0.747069 V\n0.999838 0.432660 0.748578 V\n0.000912 0.564369 0.248995 V\n0.569148 0.433422 0.243626 V\n0.428498 0.565629 0.755458 V\n0.771440 0.315513 0.842877 P\n0.910173 0.318121 0.342194 P\n0.320314 0.765946 0.341860 P\n0.663318 0.671885 0.127588 P\n0.665175 0.666355 0.626147 P\n0.319040 0.910685 0.843120 P\n0.229910 0.084899 0.656627 P\n0.909123 0.770973 0.843513 P\n0.087914 0.229559 0.157610 P\n0.769591 0.911494 0.342075 P\n0.679496 0.088242 0.158492 P\n0.336555 0.334898 0.372926 P\n0.333689 0.330127 0.875136 P\n0.680544 0.234654 0.656619 P\n0.086563 0.682989 0.658633 P\n0.230333 0.684951 0.156509 P\n0.758886 0.242798 0.565625 O\n0.742197 0.337921 0.335770 O\n0.008392 0.235376 0.065739 O\n0.920089 0.335052 0.841278 O\n0.625183 0.483792 0.826754 O\n0.665551 0.521384 0.170762 O\n0.478416 0.614661 0.322961 O\n0.243223 0.766933 0.070276 O\n0.338414 0.744531 0.839879 O\n0.815952 0.512849 0.667630 O\n0.900109 0.479193 0.321355 O\n0.515018 0.668974 0.669444 O\n0.662522 0.669947 0.019173 O\n0.666919 0.666509 0.518705 O\n0.511933 0.819009 0.167248 O\n0.887305 0.626040 0.824444 O\n0.814791 0.672159 0.165716 O\n0.343294 0.911130 0.335895 O\n0.207542 0.005496 0.753863 O\n0.240794 0.990639 0.570965 O\n0.244243 0.002028 0.932813 O\n0.485733 0.890568 0.824959 O\n0.672216 0.814600 0.666729 O\n0.256828 0.082765 0.163843 O\n0.618477 0.902733 0.323592 O\n0.917245 0.745277 0.341077 O\n0.000064 0.208696 0.250195 O\n0.989828 0.243406 0.434071 O\n0.996524 0.759892 0.568136 O\n0.084377 0.252418 0.658601 O\n0.383323 0.092543 0.676127 O\n0.741652 0.920859 0.838744 O\n0.333618 0.187302 0.327909 O\n0.521626 0.094071 0.177680 O\n0.757153 0.000357 0.067859 O\n0.756557 0.000966 0.432708 O\n0.793228 0.998660 0.249836 O\n0.665938 0.083484 0.659360 O\n0.183675 0.330974 0.833367 O\n0.096787 0.381544 0.176704 O\n0.485454 0.183180 0.832170 O\n0.336432 0.329498 0.982071 O\n0.341622 0.328961 0.480226 O\n0.488041 0.329856 0.329956 O\n0.095267 0.522545 0.676403 O\n0.185197 0.486578 0.333062 O\n0.657125 0.255425 0.163103 O\n0.793003 0.214194 0.746213 O\n0.761043 0.230677 0.928293 O\n0.520889 0.383754 0.675483 O\n0.335702 0.478665 0.828243 O\n0.381885 0.523419 0.176287 O\n0.083861 0.662917 0.158714 O\n0.993871 0.761318 0.933746 O\n0.997844 0.790891 0.750572 O\n0.252429 0.664707 0.659158 O\n0.243862 0.756868 0.433782 O\n0.205225 0.788877 0.253118 O\n",
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"elements": [
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],
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"density_atomic": 0.0781592932148948,
"volume": 1151.4945478402653,
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"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -682.19265122,
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"updated_at": "2021-11-28T01:36:46.806000Z",
"spacegroup": 1
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{
"id": "mp-646579",
"created_at": "2022-09-04T14:45:09.499443Z",
"structure_string": "V4 Ni2 P4 O20\n1.0\n7.855144 0.000000 0.000000\n0.000000 7.738837 0.000000\n0.000000 4.574922 7.449327\nV Ni P O\n4 2 4 20\ndirect\n0.805344 0.753140 0.699121 V\n0.305344 0.246860 0.800879 V\n0.694656 0.753140 0.199121 V\n0.194656 0.246860 0.300879 V\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.354029 0.998045 0.221726 P\n0.645971 0.001955 0.778274 P\n0.854029 0.001955 0.278274 P\n0.145971 0.998045 0.721726 P\n0.931764 0.814941 0.268843 O\n0.068236 0.185059 0.731157 O\n0.568236 0.814941 0.768843 O\n0.023498 0.876054 0.680274 O\n0.808092 0.514364 0.772003 O\n0.191908 0.485636 0.227997 O\n0.274166 0.876408 0.406961 O\n0.976502 0.123946 0.319726 O\n0.225834 0.876408 0.906961 O\n0.219534 0.113236 0.060714 O\n0.725834 0.123592 0.593039 O\n0.780466 0.886764 0.939286 O\n0.431764 0.185059 0.231157 O\n0.476502 0.876054 0.180274 O\n0.308092 0.485636 0.727997 O\n0.691908 0.514364 0.272003 O\n0.523498 0.123946 0.819726 O\n0.280466 0.113236 0.560714 O\n0.774166 0.123592 0.093039 O\n0.719534 0.886764 0.439286 O\n",
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"elements": [
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],
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"density": 2.805330246440748,
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"volume": 452.8421973010981,
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"formula_full": "V4 Ni2 P4 O20",
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"formula_anonymous": "AB2C2D10",
"energy": -233.03482810000003,
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"updated_at": "2021-11-28T01:36:53.793000Z",
"spacegroup": 14
},
{
"id": "mp-3606",
"created_at": "2022-09-04T14:45:09.503910Z",
"structure_string": "Mn4 Si4 N8\n1.0\n5.122700 0.000000 0.000000\n0.000000 5.321698 0.000000\n0.000000 0.000000 6.531479\nMn Si N\n4 4 8\ndirect\n0.001521 0.580350 0.876102 Mn\n0.501521 0.419650 0.123898 Mn\n0.501521 0.919650 0.376102 Mn\n0.001521 0.080350 0.623898 Mn\n0.006605 0.068114 0.125263 Si\n0.506605 0.431886 0.625263 Si\n0.506605 0.931886 0.874737 Si\n0.006605 0.568114 0.374737 Si\n0.347329 0.548092 0.407602 N\n0.847329 0.451908 0.592398 N\n0.847329 0.951908 0.907602 N\n0.347329 0.048092 0.092398 N\n0.418545 0.613552 0.841123 N\n0.418545 0.113552 0.658877 N\n0.918545 0.886448 0.341123 N\n0.918545 0.386448 0.158877 N\n",
"nsites": 16,
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"elements": [
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"Si",
"N"
],
"chemical_system": "Mn-N-Si",
"density": 4.142055464109425,
"density_atomic": 0.08985852789524859,
"volume": 178.05766881304567,
"volume_molar": 6.701802156185145,
"formula_full": "Mn4 Si4 N8",
"formula_reduced": "MnSiN2",
"formula_anonymous": "ABC2",
"energy": -137.97354372,
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"updated_at": "2021-11-28T01:36:47.963000Z",
"spacegroup": 33
},
{
"id": "mp-683902",
"created_at": "2022-09-04T14:45:09.505583Z",
"structure_string": "Rb6 Nb4 As2 Se22\n1.0\n6.923488 7.737724 0.000000\n-6.923488 7.737724 0.000000\n0.000000 1.527657 10.130564\nRb Nb As Se\n6 4 2 22\ndirect\n0.511954 0.356394 0.931121 Rb\n0.988851 0.147953 0.014735 Rb\n0.752277 0.887422 0.685458 Rb\n0.356394 0.511954 0.431121 Rb\n0.887422 0.752277 0.185458 Rb\n0.147953 0.988851 0.514735 Rb\n0.794271 0.247915 0.413653 Nb\n0.247915 0.794271 0.913653 Nb\n0.497929 0.909545 0.099249 Nb\n0.909545 0.497929 0.599249 Nb\n0.127533 0.448806 0.860051 As\n0.448806 0.127533 0.360051 As\n0.575210 0.664097 0.159509 Se\n0.399393 0.896291 0.713840 Se\n0.351868 0.021240 0.899002 Se\n0.279827 0.599911 0.758472 Se\n0.823586 0.233538 0.667721 Se\n0.902686 0.533652 0.852163 Se\n0.664097 0.575210 0.659509 Se\n0.533652 0.902686 0.352163 Se\n0.233538 0.823586 0.167721 Se\n0.034710 0.870574 0.855413 Se\n0.220086 0.609443 0.104802 Se\n0.680901 0.021805 0.014482 Se\n0.109890 0.322007 0.673195 Se\n0.726751 0.524044 0.438274 Se\n0.870574 0.034710 0.355413 Se\n0.524044 0.726751 0.938274 Se\n0.896291 0.399393 0.213840 Se\n0.609443 0.220086 0.604802 Se\n0.322007 0.109890 0.173195 Se\n0.021240 0.351868 0.399002 Se\n0.599911 0.279827 0.258472 Se\n0.021805 0.680901 0.514482 Se\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"As",
"Se"
],
"chemical_system": "As-Nb-Rb-Se",
"density": 4.239804284426313,
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"volume": 1085.4299446944678,
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"formula_full": "Rb6 Nb4 As2 Se22",
"formula_reduced": "Rb3Nb2AsSe11",
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"energy": -167.83914216,
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"spacegroup": 9
},
{
"id": "mp-569941",
"created_at": "2022-09-04T14:45:09.513072Z",
"structure_string": "Ce6 Sb6 Au4\n1.0\n2.328182 -4.032530 0.000000\n2.328182 4.032530 0.000000\n0.000000 0.000000 23.782586\nCe Sb Au\n6 6 4\ndirect\n0.666667 0.333333 0.925212 Ce\n0.333333 0.666667 0.074788 Ce\n0.333333 0.666667 0.425212 Ce\n0.666667 0.333333 0.574788 Ce\n0.333333 0.666667 0.250000 Ce\n0.666667 0.333333 0.750000 Ce\n0.333333 0.666667 0.653086 Sb\n0.000000 0.000000 0.500000 Sb\n0.666667 0.333333 0.346914 Sb\n0.333333 0.666667 0.846914 Sb\n0.666667 0.333333 0.153086 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.812940 Au\n0.000000 0.000000 0.187060 Au\n0.000000 0.000000 0.312940 Au\n0.000000 0.000000 0.687060 Au\n",
"nsites": 16,
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"elements": [
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],
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"density": 8.772349843963738,
"density_atomic": 0.0358291394130823,
"volume": 446.5638935820467,
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"formula_full": "Ce6 Sb6 Au4",
"formula_reduced": "Ce3Sb3Au2",
"formula_anonymous": "A2B3C3",
"energy": -88.72378035,
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{
"id": "mp-1227834",
"created_at": "2022-09-04T14:45:09.521690Z",
"structure_string": "Ca4 V2 Mo2 O12\n1.0\n5.444464 0.000001 0.007764\n0.000001 5.602285 -0.000050\n0.010218 -0.000069 7.793607\nCa V Mo O\n4 2 2 12\ndirect\n0.510444 0.550443 0.249195 Ca\n0.989549 0.050441 0.250808 Ca\n0.489555 0.449554 0.750807 Ca\n0.010437 0.949557 0.749193 Ca\n0.500073 0.000014 0.500001 V\n0.000003 0.500001 0.999996 V\n0.999987 0.499998 0.500000 Mo\n0.499995 0.999999 0.999999 Mo\n0.812324 0.783240 0.048422 O\n0.687661 0.283241 0.451587 O\n0.187670 0.216759 0.951578 O\n0.312330 0.716756 0.548413 O\n0.214467 0.190960 0.543512 O\n0.285523 0.690966 0.956484 O\n0.785523 0.809040 0.456487 O\n0.714472 0.309034 0.043517 O\n0.412049 0.972257 0.262674 O\n0.087948 0.472254 0.237334 O\n0.587941 0.027741 0.737326 O\n0.912048 0.527746 0.762667 O\n",
"nsites": 20,
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"density_atomic": 0.08413408508303295,
"volume": 237.71578403998518,
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"formula_full": "Ca4 V2 Mo2 O12",
"formula_reduced": "Ca2VMoO6",
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"energy": -161.74043767,
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"updated_at": "2021-11-28T01:36:50.687000Z",
"spacegroup": 14
},
{
"id": "mp-1175052",
"created_at": "2022-09-04T14:45:09.526502Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-3.010197 0.000000 0.000000\n1.087839 7.563281 0.000000\n-0.382901 -2.996508 -9.681843\nLi Mn Co O\n7 2 3 12\ndirect\n0.831558 0.663519 0.742151 Li\n0.171936 0.332508 0.252986 Li\n0.491946 0.999028 0.744943 Li\n0.165555 0.332767 0.747344 Li\n0.502184 0.001746 0.253731 Li\n0.835294 0.670710 0.258840 Li\n0.333045 0.666674 0.500177 Li\n0.004341 0.000649 0.001276 Mn\n0.328172 0.665183 0.997479 Mn\n0.666207 0.333770 0.001060 Co\n0.990624 0.990225 0.497964 Co\n0.676488 0.343458 0.501904 Co\n0.387427 0.833908 0.881223 O\n0.736708 0.475359 0.385912 O\n0.077763 0.172427 0.886668 O\n0.722251 0.504955 0.882138 O\n0.057477 0.162312 0.393462 O\n0.401080 0.847719 0.385294 O\n0.266005 0.484558 0.614113 O\n0.611736 0.160542 0.118683 O\n0.931861 0.859358 0.614785 O\n0.608387 0.170520 0.606897 O\n0.942984 0.831376 0.115119 O\n0.258972 0.496731 0.115851 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.9719795607522084,
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"volume": 220.42618823306157,
"volume_molar": 5.530989719707302,
"formula_full": "Li7 Mn2 Co3 O12",
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"energy": -156.3907892,
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"spacegroup": 1
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{
"id": "mp-1219807",
"created_at": "2022-09-04T14:45:09.528810Z",
"structure_string": "Pt1 Br3 N2\n1.0\n-3.092717 3.621739 4.156399\n3.092717 -3.621739 4.156399\n3.092717 3.621739 -4.156399\nPt Br N\n1 3 2\ndirect\n0.000000 0.084129 0.084129 Pt\n0.307652 0.350095 0.042443 Br\n0.692348 0.734791 0.042443 Br\n0.000000 0.473530 0.473530 Br\n0.218158 0.954728 0.172885 N\n0.781842 0.954728 0.736570 N\n",
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"volume": 186.22352981130717,
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"formula_full": "Pt1 Br3 N2",
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"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:36:47.368000Z",
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{
"id": "mp-1209082",
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"structure_string": "Rb2 Y2 Se2 Cl4 O6\n1.0\n-6.675678 0.000000 0.000000\n-0.133008 -7.096597 0.000000\n2.362313 1.296357 8.544000\nRb Y Se Cl O\n2 2 2 4 6\ndirect\n0.734768 0.716213 0.614793 Rb\n0.265232 0.283787 0.385207 Rb\n0.641074 0.252885 0.018803 Y\n0.358926 0.747115 0.981197 Y\n0.866903 0.760530 0.087543 Se\n0.133097 0.239470 0.912457 Se\n0.743245 0.324428 0.332033 Cl\n0.256755 0.675572 0.667967 Cl\n0.391009 0.807027 0.287038 Cl\n0.608991 0.192973 0.712962 Cl\n0.680728 0.577349 0.015811 O\n0.319272 0.422651 0.984189 O\n0.682943 0.929708 0.027327 O\n0.317057 0.070292 0.972673 O\n0.997185 0.258253 0.050650 O\n0.002815 0.741747 0.949350 O\n",
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"elements": [
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],
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"density": 3.0541675661370413,
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"volume": 404.7685522205927,
"volume_molar": 15.234832479336374,
"formula_full": "Rb2 Y2 Se2 Cl4 O6",
"formula_reduced": "RbYSeCl2O3",
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"updated_at": "2021-11-28T01:36:51.387000Z",
"spacegroup": 2
},
{
"id": "mp-1182221",
"created_at": "2022-09-04T14:45:09.534272Z",
"structure_string": "Cr2 Cu3 O12 F12\n1.0\n7.735435 -0.258036 -0.214074\n-0.650066 7.756560 -0.446953\n-0.261585 -0.379985 7.880960\nCr Cu O F\n2 3 12 12\ndirect\n0.998828 0.500836 0.999256 Cr\n0.501137 0.997597 0.497953 Cr\n0.999973 0.999979 0.997903 Cu\n0.997755 0.500090 0.498290 Cu\n0.509457 0.498197 0.996860 Cu\n0.827660 0.068734 0.149815 O\n0.171489 0.931151 0.846736 O\n0.757114 0.043573 0.996335 O\n0.241549 0.956645 0.000472 O\n0.880725 0.704543 0.499909 O\n0.114628 0.296402 0.497898 O\n0.773837 0.576101 0.535199 O\n0.221670 0.425136 0.463294 O\n0.497075 0.674251 0.848908 O\n0.505703 0.324538 0.150719 O\n0.566955 0.473892 0.230156 O\n0.435711 0.525033 0.769005 O\n0.928173 0.724498 0.039718 F\n0.066844 0.276495 0.958067 F\n0.941598 0.453748 0.219603 F\n0.052547 0.546291 0.778208 F\n0.768929 0.421529 0.921864 F\n0.226391 0.580106 0.077377 F\n0.559807 0.910185 0.290509 F\n0.441343 0.084453 0.703574 F\n0.722171 0.000955 0.582269 F\n0.278654 0.994604 0.411918 F\n0.555385 0.216938 0.447650 F\n0.446085 0.778042 0.546855 F\n",
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"elements": [
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],
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"density": 2.5263124732825593,
"density_atomic": 0.06174056822280813,
"volume": 469.707371259451,
"volume_molar": 9.75394450253101,
"formula_full": "Cr2 Cu3 O12 F12",
"formula_reduced": "Cr2Cu3(OF)12",
"formula_anonymous": "A2B3C12D12",
"energy": -149.11482748,
"energy_per_atom": -5.141890602758621,
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"updated_at": "2021-11-28T01:36:49.833000Z",
"spacegroup": 1
},
{
"id": "mp-1208225",
"created_at": "2022-09-04T14:45:09.544941Z",
"structure_string": "Ti1 Bi6 P2 O16\n1.0\n2.718964 7.740180 0.000000\n-2.718964 7.740180 0.000000\n0.000000 7.682033 8.366855\nTi Bi P O\n1 6 2 16\ndirect\n0.761556 0.238444 0.500000 Ti\n0.369228 0.954144 0.513165 Bi\n0.045856 0.630772 0.486835 Bi\n0.763451 0.256559 0.821685 Bi\n0.743441 0.236549 0.178315 Bi\n0.089920 0.586202 0.151937 Bi\n0.413798 0.910080 0.848063 Bi\n0.135686 0.578017 0.775839 P\n0.421983 0.864314 0.224161 P\n0.201519 0.658453 0.824048 O\n0.341547 0.798481 0.175952 O\n0.680998 0.662311 0.676647 O\n0.337689 0.319002 0.323353 O\n0.497326 0.502674 0.000000 O\n0.617405 0.586513 0.334361 O\n0.413487 0.382595 0.665639 O\n0.021674 0.426602 0.912186 O\n0.573398 0.978326 0.087814 O\n0.727951 0.092950 0.447211 O\n0.907050 0.272049 0.552789 O\n0.939171 0.835158 0.668468 O\n0.164842 0.060829 0.331532 O\n0.184058 0.158091 0.678749 O\n0.841909 0.815942 0.321251 O\n0.007255 0.992745 0.000000 O\n",
"nsites": 25,
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"elements": [
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],
"chemical_system": "Bi-O-P-Ti",
"density": 7.637188759190362,
"density_atomic": 0.07098935864492208,
"volume": 352.1654579955593,
"volume_molar": 8.483159835436501,
"formula_full": "Ti1 Bi6 P2 O16",
"formula_reduced": "TiBi6(PO8)2",
"formula_anonymous": "AB2C6D16",
"energy": -177.55262205999998,
"energy_per_atom": -7.102104882399999,
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"updated_at": "2021-11-28T01:36:50.778000Z",
"spacegroup": 5
},
{
"id": "mp-752892",
"created_at": "2022-09-04T14:45:09.549418Z",
"structure_string": "Li4 Fe4 Si4 O14\n1.0\n5.368636 0.001478 0.081944\n-2.581210 4.640468 8.052197\n-0.002781 -9.313457 0.016910\nLi Fe Si O\n4 4 4 14\ndirect\n0.615761 0.223109 0.279019 Li\n0.115774 0.223145 0.779032 Li\n0.384283 0.776968 0.721124 Li\n0.884273 0.776941 0.221105 Li\n0.882802 0.772860 0.552540 Fe\n0.117151 0.227168 0.447631 Fe\n0.382818 0.772826 0.052527 Fe\n0.617132 0.227164 0.947637 Fe\n0.150947 0.297642 0.149354 Si\n0.650977 0.297678 0.649361 Si\n0.848952 0.702260 0.850503 Si\n0.348923 0.702217 0.350494 Si\n0.749900 0.500028 0.749473 O\n0.249842 0.499982 0.249495 O\n0.169105 0.763024 0.878747 O\n0.669077 0.762974 0.378726 O\n0.732653 0.768768 0.739545 O\n0.232607 0.768703 0.239517 O\n0.761233 0.231583 0.470471 O\n0.261211 0.231567 0.970466 O\n0.238537 0.767805 0.529343 O\n0.738546 0.767822 0.029355 O\n0.267687 0.231953 0.260939 O\n0.767713 0.232010 0.760970 O\n0.830835 0.236872 0.121299 O\n0.330867 0.236930 0.621329 O\n",
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],
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"volume": 405.0066638062024,
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"formula_full": "Li4 Fe4 Si4 O14",
"formula_reduced": "Li2Fe2Si2O7",
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"energy": -197.05262537,
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"updated_at": "2021-11-28T01:36:46.707000Z",
"spacegroup": 147
}
]
}