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{
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"results": [
{
"id": "mp-1111822",
"created_at": "2022-09-04T14:40:00.170698Z",
"structure_string": "Cs2 Na1 Mo1 Br6\n1.0\n0.000000 5.594464 5.594464\n5.594464 0.000000 5.594464\n5.594464 5.594464 0.000000\nCs Na Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.765566 0.234434 0.234434 Br\n0.234434 0.234434 0.765566 Br\n0.234434 0.765566 0.765566 Br\n0.234434 0.765566 0.234434 Br\n0.765566 0.234434 0.765566 Br\n0.765566 0.765566 0.234434 Br\n",
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"spacegroup": 225
},
{
"id": "mp-1222181",
"created_at": "2022-09-04T14:39:57.913917Z",
"structure_string": "Mn12 Pt4 N1\n1.0\n5.263741 0.000000 0.000000\n0.000000 4.197850 0.000000\n0.000000 0.025989 9.306689\nMn Pt N\n12 4 1\ndirect\n0.000000 0.764691 0.170571 Mn\n0.500000 0.752489 0.645394 Mn\n0.727226 0.752068 0.427579 Mn\n0.257778 0.759728 0.913967 Mn\n0.272774 0.752068 0.427579 Mn\n0.742222 0.759728 0.913967 Mn\n0.500000 0.247511 0.354606 Mn\n0.000000 0.235309 0.829429 Mn\n0.742222 0.240272 0.086033 Mn\n0.272774 0.247932 0.572421 Mn\n0.257778 0.240272 0.086033 Mn\n0.727226 0.247932 0.572421 Mn\n0.500000 0.746240 0.177437 Pt\n0.000000 0.747610 0.658456 Pt\n0.000000 0.252390 0.341544 Pt\n0.500000 0.253760 0.822562 Pt\n0.000000 0.500000 0.000000 N\n",
"nsites": 17,
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"elements": [
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"volume": 205.64427774590916,
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"formula_full": "Mn12 Pt4 N1",
"formula_reduced": "Mn12Pt4N",
"formula_anonymous": "AB4C12",
"energy": -145.23177296999998,
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"spacegroup": 10
},
{
"id": "mp-767086",
"created_at": "2022-09-04T14:39:58.220046Z",
"structure_string": "Li5 Mg1 Ti12 O24\n1.0\n2.997409 -5.191665 0.000000\n2.997409 5.191665 0.000000\n0.000000 0.000000 14.757571\nLi Mg Ti O\n5 1 12 24\ndirect\n0.666667 0.333333 0.042188 Li\n0.666667 0.333333 0.290119 Li\n0.333333 0.666667 0.375908 Li\n0.333333 0.666667 0.620263 Li\n0.000000 0.000000 0.961804 Li\n0.666667 0.333333 0.663723 Mg\n0.166848 0.333696 0.166947 Ti\n0.829231 0.170769 0.498790 Ti\n0.166848 0.833152 0.166947 Ti\n0.000000 0.000000 0.332886 Ti\n0.333333 0.666667 0.001836 Ti\n0.666304 0.833152 0.166947 Ti\n0.341538 0.170769 0.498790 Ti\n0.829231 0.658462 0.498790 Ti\n0.008968 0.504484 0.838062 Ti\n0.000000 0.000000 0.709768 Ti\n0.495516 0.504484 0.838062 Ti\n0.495516 0.991032 0.838062 Ti\n0.033268 0.516634 0.088267 O\n0.483366 0.516634 0.088267 O\n0.000000 0.000000 0.096732 O\n0.850645 0.149355 0.245861 O\n0.850645 0.701289 0.245861 O\n0.298711 0.149355 0.245861 O\n0.971246 0.485623 0.574138 O\n0.483366 0.966732 0.088267 O\n0.147988 0.295976 0.420843 O\n0.147988 0.852012 0.420843 O\n0.333333 0.666667 0.237009 O\n0.000000 0.000000 0.579251 O\n0.666667 0.333333 0.426687 O\n0.514377 0.485623 0.574138 O\n0.514377 0.028754 0.574138 O\n0.181881 0.363762 0.913162 O\n0.704024 0.852012 0.420843 O\n0.344560 0.172280 0.752959 O\n0.827720 0.655440 0.752959 O\n0.827720 0.172280 0.752959 O\n0.666667 0.333333 0.901683 O\n0.333333 0.666667 0.763056 O\n0.181881 0.818119 0.913162 O\n0.636238 0.818119 0.913162 O\n",
"nsites": 42,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "Li-Mg-O-Ti",
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"density_atomic": 0.09144326942069426,
"volume": 459.3011630716596,
"volume_molar": 6.585657750593447,
"formula_full": "Li5 Mg1 Ti12 O24",
"formula_reduced": "Li5MgTi12O24",
"formula_anonymous": "AB5C12D24",
"energy": -360.05842468,
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"updated_at": "2021-11-28T01:34:41.807000Z",
"spacegroup": 156
},
{
"id": "mp-1096020",
"created_at": "2022-09-04T14:39:57.916123Z",
"structure_string": "Li2 In1 Ge1\n1.0\n-5.476497 5.534021 7.808676\n5.476497 -5.534021 7.808676\n5.476497 5.534021 -7.808676\nLi In Ge\n2 1 1\ndirect\n0.000000 0.234239 0.234239 Li\n0.000000 0.765761 0.765761 Li\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.3531816329127661,
"density_atomic": 0.00422550811161685,
"volume": 946.6317172609661,
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"formula_full": "Li2 In1 Ge1",
"formula_reduced": "Li2InGe",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:54.204000Z",
"spacegroup": 71
},
{
"id": "mp-775285",
"created_at": "2022-09-04T14:39:58.228077Z",
"structure_string": "Li8 Co4 Ni12 O32\n1.0\n8.209223 0.013103 -0.004041\n0.012878 8.096345 -0.003531\n-0.004070 -0.002468 8.148999\nLi Co Ni O\n8 4 12 32\ndirect\n0.999281 0.000754 0.998074 Li\n0.250031 0.249033 0.252305 Li\n0.248073 0.748310 0.747841 Li\n0.499131 0.001077 0.498008 Li\n0.502527 0.499354 0.001357 Li\n0.750381 0.249272 0.753145 Li\n0.747817 0.750422 0.248869 Li\n0.002701 0.501609 0.500930 Li\n0.123727 0.874664 0.374623 Co\n0.374786 0.125010 0.875060 Co\n0.625013 0.625189 0.624419 Co\n0.877026 0.375096 0.126350 Co\n0.126132 0.123570 0.624549 Ni\n0.125679 0.374702 0.877459 Ni\n0.123422 0.624884 0.127133 Ni\n0.377061 0.374931 0.626826 Ni\n0.375442 0.626125 0.375663 Ni\n0.372024 0.876424 0.123628 Ni\n0.628260 0.376100 0.375809 Ni\n0.625370 0.126048 0.123460 Ni\n0.622583 0.874551 0.872399 Ni\n0.876681 0.125000 0.373146 Ni\n0.873751 0.873712 0.622867 Ni\n0.872871 0.624011 0.875771 Ni\n0.109065 0.109382 0.387120 O\n0.116022 0.889505 0.608519 O\n0.110225 0.609555 0.892107 O\n0.140939 0.140538 0.862775 O\n0.110107 0.390546 0.115935 O\n0.142712 0.359530 0.637558 O\n0.132983 0.640823 0.358728 O\n0.136429 0.860090 0.139256 O\n0.362431 0.138981 0.640786 O\n0.367857 0.360005 0.859734 O\n0.358312 0.640839 0.137759 O\n0.391848 0.611218 0.612004 O\n0.357541 0.861598 0.362119 O\n0.391346 0.389592 0.391221 O\n0.379761 0.109093 0.107943 O\n0.388985 0.889746 0.885229 O\n0.611512 0.390229 0.614154 O\n0.618381 0.608631 0.390707 O\n0.608224 0.889385 0.107861 O\n0.643363 0.361454 0.137600 O\n0.607257 0.109758 0.886020 O\n0.643598 0.140957 0.362600 O\n0.631430 0.859849 0.640412 O\n0.637234 0.639893 0.859216 O\n0.863905 0.360217 0.361127 O\n0.870319 0.141103 0.141861 O\n0.856433 0.859872 0.861762 O\n0.890597 0.889716 0.385357 O\n0.858157 0.639786 0.635033 O\n0.888674 0.109201 0.608924 O\n0.883907 0.389861 0.892838 O\n0.890673 0.609339 0.116182 O\n",
"nsites": 56,
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"elements": [
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"Ni",
"O"
],
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"density": 4.622004156024854,
"density_atomic": 0.10339367445002941,
"volume": 541.6192073439177,
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"formula_full": "Li8 Co4 Ni12 O32",
"formula_reduced": "Li2CoNi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -343.39834945,
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"updated_at": "2021-11-28T01:35:05.139000Z",
"spacegroup": 19
},
{
"id": "mp-1191404",
"created_at": "2022-09-04T14:39:58.230725Z",
"structure_string": "Ce2 Fe17 C3\n1.0\n4.360942 2.517791 4.166950\n-4.360942 2.517791 4.166950\n0.000000 -5.035582 4.166950\nCe Fe C\n2 17 3\ndirect\n0.657988 0.657988 0.657988 Ce\n0.342012 0.342012 0.342012 Ce\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.283906 0.716094 0.000000 Fe\n0.716094 0.000000 0.283906 Fe\n0.000000 0.283906 0.716094 Fe\n0.283906 0.000000 0.716094 Fe\n0.000000 0.716094 0.283906 Fe\n0.716094 0.283906 0.000000 Fe\n0.342769 0.342769 0.852961 Fe\n0.342769 0.852961 0.342769 Fe\n0.852961 0.342769 0.342769 Fe\n0.657231 0.657231 0.147039 Fe\n0.657231 0.147039 0.657231 Fe\n0.147039 0.657231 0.657231 Fe\n0.904842 0.904842 0.904842 Fe\n0.095158 0.095158 0.095158 Fe\n0.500000 0.500000 0.000000 C\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
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"volume": 274.51717887693246,
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"formula_full": "Ce2 Fe17 C3",
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{
"id": "mp-857363",
"created_at": "2022-09-04T14:39:58.231284Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000274 0.000323 5.142347\n10.379087 0.000039 0.000552\n0.000022 6.973336 0.000439\nLi Mn P O\n4 4 4 16\ndirect\n0.245418 0.150663 0.496260 Li\n0.745287 0.349381 0.996266 Li\n0.245364 0.650636 0.003798 Li\n0.745369 0.849391 0.503772 Li\n0.243878 0.657098 0.502833 Mn\n0.743729 0.842919 0.002776 Mn\n0.243261 0.156858 0.997079 Mn\n0.743995 0.343115 0.497117 Mn\n0.750263 0.097157 0.747253 P\n0.250433 0.402865 0.247244 P\n0.750445 0.597120 0.752749 P\n0.250431 0.902841 0.252747 P\n0.197622 0.050192 0.248466 O\n0.697637 0.449789 0.748493 O\n0.197619 0.550215 0.251524 O\n0.697562 0.949796 0.751551 O\n0.048265 0.124946 0.740168 O\n0.548387 0.375029 0.240191 O\n0.048388 0.624972 0.759807 O\n0.548383 0.875007 0.259828 O\n0.619876 0.157044 0.567329 O\n0.119866 0.342965 0.067364 O\n0.619924 0.656985 0.932714 O\n0.119879 0.842991 0.432667 O\n0.640333 0.161699 0.932802 O\n0.140613 0.338340 0.432832 O\n0.640596 0.661671 0.567195 O\n0.140577 0.838316 0.067175 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
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{
"id": "mp-1027877",
"created_at": "2022-09-04T14:39:57.921689Z",
"structure_string": "Mg14 Cr1 Fe1\n1.0\n6.232005 0.087253 0.000000\n-3.040439 5.266195 0.000000\n0.000000 0.000000 9.835376\nMg Cr Fe\n14 1 1\ndirect\n0.168908 0.334454 0.625000 Mg\n0.170091 0.835045 0.625000 Mg\n0.674065 0.339110 0.125000 Mg\n0.663510 0.331193 0.625000 Mg\n0.674065 0.834954 0.125000 Mg\n0.663510 0.832316 0.625000 Mg\n0.322541 0.162392 0.351534 Mg\n0.322541 0.162392 0.898466 Mg\n0.322541 0.660150 0.351534 Mg\n0.322541 0.660150 0.898466 Mg\n0.848855 0.174428 0.363358 Mg\n0.848855 0.174428 0.886642 Mg\n0.845935 0.672968 0.369608 Mg\n0.845935 0.672968 0.880392 Mg\n0.150315 0.825157 0.125000 Cr\n0.155792 0.327895 0.125000 Fe\n",
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"volume": 325.39594986085217,
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"formula_full": "Mg14 Cr1 Fe1",
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{
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"structure_string": "U2 Si2 Au2\n1.0\n4.306936 0.000000 0.000000\n2.153468 -3.384356 3.935664\n-2.153468 -3.535303 -4.058501\nU Si Au\n2 2 2\ndirect\n0.556521 0.691758 0.804800 U\n0.443479 0.308242 0.195200 U\n0.850989 0.117092 0.819070 Si\n0.149011 0.882908 0.180930 Si\n0.171543 0.255700 0.598787 Au\n0.828457 0.744300 0.401213 Au\n",
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{
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"formula_full": "Gd4 Re12 O60",
"formula_reduced": "Gd(ReO5)3",
"formula_anonymous": "AB3C15",
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"updated_at": "2021-11-28T01:34:40.583000Z",
"spacegroup": 33
},
{
"id": "mp-8132",
"created_at": "2022-09-04T14:39:58.244671Z",
"structure_string": "Li1 Ti3 Se6\n1.0\n1.788562 -3.097880 0.000000\n1.788562 3.097880 0.000000\n0.000000 0.000000 22.610885\nLi Ti Se\n1 3 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.353059 Ti\n0.000000 0.000000 0.646941 Ti\n0.333333 0.666667 0.423958 Se\n0.666667 0.333333 0.576042 Se\n0.333333 0.666667 0.713461 Se\n0.666667 0.333333 0.286539 Se\n0.333333 0.666667 0.067910 Se\n0.666667 0.333333 0.932090 Se\n",
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],
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"volume": 250.56254241217715,
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"formula_full": "Li1 Ti3 Se6",
"formula_reduced": "Li(TiSe2)3",
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"updated_at": "2021-11-28T01:34:41.151000Z",
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},
{
"id": "mp-1113020",
"created_at": "2022-09-04T14:39:58.890020Z",
"structure_string": "Cs2 Li1 Ce1 Cl6\n1.0\n0.000000 5.402787 5.402787\n5.402787 0.000000 5.402787\n5.402787 5.402787 0.000000\nCs Li Ce Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.745036 0.254964 0.254964 Cl\n0.254964 0.254964 0.745036 Cl\n0.254964 0.745036 0.745036 Cl\n0.254964 0.745036 0.254964 Cl\n0.745036 0.254964 0.745036 Cl\n0.745036 0.745036 0.254964 Cl\n",
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]
}