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{
"id": "mp-1185223",
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{
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"structure_string": "Eu8 Ge8 O28\n1.0\n7.037958 0.000000 0.000000\n0.000000 7.037958 0.000000\n0.000000 0.000000 12.726259\nEu Ge O\n8 8 28\ndirect\n0.649905 0.117541 0.364827 Eu\n0.350095 0.882459 0.864827 Eu\n0.117541 0.649905 0.635173 Eu\n0.617541 0.850095 0.114827 Eu\n0.382459 0.149905 0.614827 Eu\n0.850095 0.617541 0.885173 Eu\n0.149905 0.382459 0.385173 Eu\n0.882459 0.350095 0.135173 Eu\n0.843522 0.095467 0.877936 Ge\n0.156478 0.904533 0.377936 Ge\n0.095467 0.843522 0.122064 Ge\n0.595467 0.656478 0.627936 Ge\n0.404533 0.343522 0.127936 Ge\n0.656478 0.595467 0.372064 Ge\n0.343522 0.404533 0.872064 Ge\n0.904533 0.156478 0.622064 Ge\n0.856667 0.304624 0.953631 O\n0.143333 0.695376 0.453631 O\n0.304624 0.856667 0.046369 O\n0.804624 0.643333 0.703631 O\n0.195376 0.356667 0.203631 O\n0.643333 0.804624 0.296369 O\n0.356667 0.195376 0.796369 O\n0.695376 0.143333 0.546369 O\n0.660687 0.939928 0.926558 O\n0.339313 0.060072 0.426558 O\n0.939928 0.660687 0.073442 O\n0.439928 0.839313 0.676558 O\n0.560072 0.160687 0.176558 O\n0.839313 0.439928 0.323442 O\n0.160687 0.560072 0.823442 O\n0.060072 0.339313 0.573442 O\n0.303073 0.303073 0.000000 O\n0.196927 0.803073 0.250000 O\n0.803073 0.196927 0.750000 O\n0.696927 0.696927 0.500000 O\n0.077406 0.975896 0.626601 O\n0.524104 0.577406 0.876601 O\n0.475896 0.422594 0.376601 O\n0.577406 0.524104 0.123399 O\n0.422594 0.475896 0.623399 O\n0.922594 0.024104 0.126601 O\n0.975896 0.077406 0.373399 O\n0.024104 0.922594 0.873399 O\n",
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"volume": 630.3679138659344,
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"formula_full": "Eu8 Ge8 O28",
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"energy": -342.81023757,
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"updated_at": "2021-11-28T01:38:25.416000Z",
"spacegroup": 92
},
{
"id": "mp-23081",
"created_at": "2022-09-04T14:48:05.893829Z",
"structure_string": "Sr3 Fe2 Cl2 O5\n1.0\n3.947399 0.000042 -0.645469\n-0.105478 3.945988 -0.645467\n0.015568 0.015994 12.491145\nSr Fe Cl O\n3 2 2 5\ndirect\n0.655367 0.655366 0.310676 Sr\n0.344635 0.344635 0.689327 Sr\n0.500000 0.500002 0.000002 Sr\n0.921014 0.921015 0.842013 Fe\n0.078983 0.078983 0.157980 Fe\n0.202843 0.202842 0.405628 Cl\n0.797160 0.797160 0.594377 Cl\n0.910018 0.409994 0.819891 O\n0.409993 0.910018 0.819891 O\n0.089983 0.590007 0.180110 O\n0.999998 0.999998 0.999997 O\n0.590007 0.089982 0.180110 O\n",
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"elements": [
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],
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"density": 4.482620292716256,
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"volume": 194.64848173286936,
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"formula_full": "Sr3 Fe2 Cl2 O5",
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"energy": -80.60872015999999,
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},
{
"id": "mp-1210726",
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"structure_string": "Mg3 Fe2 H4 Se6 O20\n1.0\n6.450384 -0.015070 1.261054\n1.839764 7.850404 0.596558\n0.001252 0.009907 9.057265\nMg Fe H Se O\n3 2 4 6 20\ndirect\n0.500000 0.000000 0.000000 Mg\n0.312860 0.675836 0.264999 Mg\n0.687140 0.324164 0.735001 Mg\n0.134698 0.396859 0.117840 Fe\n0.865302 0.603141 0.882160 Fe\n0.316044 0.467651 0.536403 H\n0.683956 0.532349 0.463597 H\n0.148221 0.642080 0.556637 H\n0.851780 0.357920 0.443363 H\n0.236351 0.077115 0.365589 Se\n0.763649 0.922885 0.634411 Se\n0.666693 0.291108 0.128476 Se\n0.333307 0.708892 0.871524 Se\n0.199917 0.217481 0.776596 Se\n0.800083 0.782519 0.223404 Se\n0.334308 0.796367 0.037575 O\n0.665692 0.203633 0.962425 O\n0.455836 0.056528 0.220597 O\n0.544164 0.943472 0.779403 O\n0.135415 0.907869 0.346539 O\n0.864585 0.092131 0.653461 O\n0.056871 0.248297 0.292454 O\n0.943129 0.751703 0.707546 O\n0.230604 0.203487 0.969072 O\n0.769396 0.796513 0.030928 O\n0.829988 0.439851 0.070471 O\n0.170012 0.560149 0.929529 O\n0.416102 0.432905 0.161394 O\n0.583898 0.567095 0.838606 O\n0.393834 0.315041 0.688160 O\n0.606166 0.684959 0.311840 O\n0.260355 0.573924 0.482654 O\n0.739645 0.426076 0.517346 O\n0.026109 0.618342 0.231065 O\n0.973891 0.381658 0.768935 O\n",
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"elements": [
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"volume": 458.86644648980064,
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"formula_full": "Mg3 Fe2 H4 Se6 O20",
"formula_reduced": "Mg3Fe2H4(Se3O10)2",
"formula_anonymous": "A2B3C4D6E20",
"energy": -214.07401183000005,
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"spacegroup": 2
},
{
"id": "mp-1518229",
"created_at": "2022-09-04T14:48:03.403120Z",
"structure_string": "Ba1 Ca1 Eu1 Nb1 O6\n1.0\n0.000000 -4.276506 -4.276506\n4.276506 0.000000 -4.276506\n4.276506 -4.276506 0.000000\nBa Ca Eu Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Nb\n0.734991 0.265009 0.265009 O\n0.265009 0.734991 0.734991 O\n0.734991 0.265009 0.734991 O\n0.265009 0.734991 0.265009 O\n0.734991 0.734991 0.265009 O\n0.265009 0.265009 0.734991 O\n",
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"elements": [
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],
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"density": 5.5018583738776305,
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"volume": 156.42179047945476,
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"formula_full": "Ba1 Ca1 Eu1 Nb1 O6",
"formula_reduced": "BaCaEuNbO6",
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"energy": -84.94738051,
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"spacegroup": 216
},
{
"id": "mp-1233291",
"created_at": "2022-09-04T14:48:05.829225Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.704169 -0.047202 -0.021954\n4.361691 -7.599610 -0.001020\n4.352430 -2.551570 -7.151810\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.745823 0.751863 0.752293 Mg\n0.111196 0.628999 0.629155 Ti\n0.383215 0.871650 0.872021 Ti\n0.937253 0.355119 0.352909 Ti\n0.977861 0.008190 0.004699 Fe\n0.504723 0.498669 0.500255 Fe\n0.569978 0.142575 0.143920 Co\n0.252330 0.245900 0.538261 P\n0.251904 0.963184 0.245881 P\n0.254594 0.537369 0.961339 P\n0.749975 0.453588 0.050278 P\n0.753265 0.048972 0.745915 P\n0.751338 0.747097 0.453111 P\n0.072787 0.117248 0.320321 O\n0.074985 0.488118 0.114966 O\n0.073068 0.321344 0.487968 O\n0.212142 0.096761 0.740101 O\n0.430147 0.170884 0.398206 O\n0.270793 0.404840 0.558163 O\n0.209718 0.949904 0.097752 O\n0.272265 0.765787 0.405531 O\n0.575156 0.622084 0.999074 O\n0.275609 0.553711 0.763791 O\n0.773523 0.264371 0.061038 O\n0.577907 -0.001826 0.805664 O\n0.430407 0.001175 0.169130 O\n0.213875 0.740369 0.945550 O\n0.734035 0.442956 0.241026 O\n0.432291 0.397631 0.000875 O\n0.736420 0.240218 0.583463 O\n0.779616 0.057139 0.901618 O\n0.737018 0.583520 0.440918 O\n0.576853 0.804153 0.621541 O\n0.773846 0.904043 0.264795 O\n0.922140 0.680970 0.514825 O\n0.920850 0.515041 0.884552 O\n0.923274 0.883530 0.679093 O\n",
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"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
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{
"id": "mp-631506",
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"structure_string": "Sr1 Zr1 Co1\n1.0\n0.000000 3.284413 3.284413\n3.284413 0.000000 3.284413\n3.284413 3.284413 0.000000\nSr Zr Co\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Zr\n0.000000 0.000000 0.000000 Co\n",
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"formula_full": "Sr1 Zr1 Co1",
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{
"id": "mp-1175188",
"created_at": "2022-09-04T14:48:05.855454Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.466910 7.758921 0.000000\n-1.466910 7.758921 0.000000\n0.000000 3.680167 9.666018\nLi Mn Co O\n7 2 3 12\ndirect\n0.495555 0.495555 0.726308 Li\n0.499006 0.499006 0.271060 Li\n0.167987 0.167987 0.575366 Li\n0.172028 0.172028 0.097120 Li\n0.834659 0.834659 0.912029 Li\n0.833043 0.833043 0.417596 Li\n0.000400 0.000400 0.499272 Li\n0.999085 0.999085 0.001016 Mn\n0.669063 0.669063 0.832648 Mn\n0.652058 0.652058 0.350001 Co\n0.346330 0.346330 0.647978 Co\n0.324269 0.324269 0.178172 Co\n0.430231 0.430231 0.961388 O\n0.407900 0.407900 0.466411 O\n0.090624 0.090624 0.806850 O\n0.088595 0.088595 0.291215 O\n0.759152 0.759152 0.120624 O\n0.746432 0.746432 0.648338 O\n0.590049 0.590049 0.533481 O\n0.576778 0.576778 0.026941 O\n0.252404 0.252404 0.362119 O\n0.235809 0.235809 0.875703 O\n0.908632 0.908632 0.712026 O\n0.919910 0.919910 0.186337 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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"energy": -156.60344596,
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{
"id": "mp-567510",
"created_at": "2022-09-04T14:48:05.861807Z",
"structure_string": "Ba1 Sn2\n1.0\n2.382492 -4.126597 0.000000\n2.382492 4.126597 0.000000\n0.000000 0.000000 5.608363\nBa Sn\n1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.896368 Sn\n0.333333 0.666667 0.103632 Sn\n",
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{
"id": "mp-1292456",
"created_at": "2022-09-04T14:48:05.870231Z",
"structure_string": "Li6 Ti2 Mn4 O12\n1.0\n0.001820 -3.105863 5.034327\n-3.405022 -2.557805 -5.007521\n6.434253 -3.163537 -0.188490\nLi Ti Mn O\n6 2 4 12\ndirect\n0.583394 0.832870 0.332112 Li\n0.083452 0.832982 0.332364 Li\n0.256480 0.515402 0.022718 Li\n0.746291 0.511503 0.026291 Li\n0.910060 0.150856 0.643731 Li\n0.420482 0.154829 0.640149 Li\n0.835111 0.336044 0.332485 Ti\n0.331360 0.330808 0.334590 Ti\n0.499622 0.993424 0.004038 Mn\n0.163296 0.671245 0.683375 Mn\n0.003541 0.995560 0.983326 Mn\n0.666682 0.673342 0.662850 Mn\n0.850629 0.250232 0.044670 O\n0.379488 0.246524 0.043233 O\n0.316444 0.416603 0.622072 O\n0.786932 0.420416 0.623628 O\n0.550678 0.910028 0.669832 O\n0.018753 0.908007 0.665192 O\n0.616034 0.757071 0.997769 O\n0.147809 0.758899 0.002117 O\n0.195941 0.555487 0.324987 O\n0.698157 0.563368 0.327675 O\n0.970673 0.111051 0.341601 O\n0.468686 0.103445 0.339201 O\n",
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{
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{
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"formula_full": "K8 Co8 S12 O48",
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}