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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",
"nsites": 10,
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"elements": [
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"Br"
],
"chemical_system": "Br-Cs-Mo-Na",
"density": 4.097699998928286,
"density_atomic": 0.028555814606924274,
"volume": 350.1913756498188,
"volume_molar": 21.08901757101245,
"formula_full": "Cs2 Na1 Mo1 Br6",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:51.878000Z",
"spacegroup": 225
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{
"id": "mp-1073387",
"created_at": "2022-09-04T14:40:00.188355Z",
"structure_string": "Mg8 Si16\n1.0\n6.175843 0.000000 0.000000\n1.302049 7.211120 0.000000\n0.721055 0.031425 9.808981\nMg Si\n8 16\ndirect\n0.667691 0.044527 0.719431 Mg\n0.332309 0.955473 0.280569 Mg\n0.222755 0.590891 0.024955 Mg\n0.446275 0.355378 0.261379 Mg\n0.145545 0.027848 0.855835 Mg\n0.854455 0.972152 0.144165 Mg\n0.553725 0.644622 0.738621 Mg\n0.777245 0.409109 0.975045 Mg\n0.487539 0.347788 0.550185 Si\n0.117245 0.227917 0.105264 Si\n0.523075 0.830747 0.003685 Si\n0.733315 0.112702 0.413699 Si\n0.308181 0.363705 0.786968 Si\n0.829499 0.787790 0.488703 Si\n0.266685 0.887298 0.586301 Si\n0.972006 0.343609 0.323475 Si\n0.882755 0.772083 0.894736 Si\n0.170501 0.212210 0.511297 Si\n0.027994 0.656391 0.676525 Si\n0.691819 0.636295 0.213032 Si\n0.939102 0.329583 0.706082 Si\n0.476925 0.169253 0.996315 Si\n0.060898 0.670417 0.293918 Si\n0.512461 0.652212 0.449815 Si\n",
"nsites": 24,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.4472740403798796,
"density_atomic": 0.05493996503760615,
"volume": 436.84046729138095,
"volume_molar": 10.9613115987203,
"formula_full": "Mg8 Si16",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -95.18045754,
"energy_per_atom": -3.9658523975000004,
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"updated_at": "2021-11-28T01:34:54.529000Z",
"spacegroup": 2
},
{
"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,
"nelements": 4,
"elements": [
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"Ti",
"O"
],
"chemical_system": "Li-Mg-O-Ti",
"density": 3.6782658481525123,
"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,
"energy_per_atom": -8.572819635238094,
"energy_above_hull": null,
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"energy_uncorrected": -343.57042468,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:41.807000Z",
"spacegroup": 156
},
{
"id": "mp-1516913",
"created_at": "2022-09-04T14:39:58.225700Z",
"structure_string": "Sr8 Ce4 Bi4 O24\n1.0\n8.708741 0.000000 -0.000000\n-0.000000 8.708741 0.000000\n0.000000 -0.000000 8.708741\nSr Ce Bi O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 0.000000 -0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Ce\n0.250000 0.750000 0.750000 Ce\n0.750000 0.250000 0.750000 Ce\n0.750000 0.750000 0.250000 Ce\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.211217 0.300133 0.498598 O\n0.211217 0.699867 0.501402 O\n0.788783 0.300133 0.501402 O\n0.788783 0.699867 0.498598 O\n0.300133 0.498598 0.211217 O\n0.699867 0.501402 0.211217 O\n0.300133 0.501402 0.788783 O\n0.699867 0.498598 0.788783 O\n0.498598 0.211217 0.300133 O\n0.501402 0.211217 0.699867 O\n0.501402 0.788783 0.300133 O\n0.498598 0.788783 0.699867 O\n0.288783 0.199867 0.001402 O\n0.288783 0.800133 0.998598 O\n0.711217 0.199867 0.998598 O\n0.711217 0.800133 0.001402 O\n0.199867 0.001402 0.288783 O\n0.800133 0.998598 0.288783 O\n0.199867 0.998598 0.711217 O\n0.800133 0.001402 0.711217 O\n0.001402 0.288783 0.199867 O\n0.998598 0.288783 0.800133 O\n0.998598 0.711217 0.199867 O\n0.001402 0.711217 0.800133 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Ce",
"Bi",
"O"
],
"chemical_system": "Bi-Ce-O-Sr",
"density": 6.238320878298409,
"density_atomic": 0.06056111565943726,
"volume": 660.4898137104709,
"volume_molar": 9.943906571776584,
"formula_full": "Sr8 Ce4 Bi4 O24",
"formula_reduced": "Sr2CeBiO6",
"formula_anonymous": "ABC2D6",
"energy": -286.55995106,
"energy_per_atom": -7.1639987765,
"energy_above_hull": null,
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"energy_uncorrected": -270.07195106,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.508000Z",
"spacegroup": 201
},
{
"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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"Ni",
"O"
],
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"density": 4.622004156024854,
"density_atomic": 0.10339367445002941,
"volume": 541.6192073439177,
"volume_molar": 5.824476973115532,
"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",
"nsites": 22,
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"elements": [
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"Fe",
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],
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"density": 7.655719663788212,
"density_atomic": 0.08014070409000786,
"volume": 274.51717887693246,
"volume_molar": 7.514459510159027,
"formula_full": "Ce2 Fe17 C3",
"formula_reduced": "Ce2Fe17C3",
"formula_anonymous": "A2B3C17",
"energy": -184.65804444000003,
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"updated_at": "2021-11-28T01:34:49.011000Z",
"spacegroup": 166
},
{
"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",
"nsites": 28,
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"elements": [
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"Mn",
"P",
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],
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"density": 2.799197997601407,
"density_atomic": 0.07523101329117944,
"volume": 372.1869316265463,
"volume_molar": 8.004864611741278,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -218.45565032,
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"updated_at": "2021-11-28T01:34:45.012000Z",
"spacegroup": 33
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{
"id": "mp-1346908",
"created_at": "2022-09-04T14:39:58.306115Z",
"structure_string": "Zn4 Sn2 Sb2 O12\n1.0\n8.078601 0.000000 0.000000\n0.000000 5.425019 0.000000\n0.000000 0.011386 5.427380\nZn Sn Sb O\n4 2 2 12\ndirect\n0.750000 0.527851 0.487744 Zn\n0.250000 0.472149 0.512256 Zn\n0.750000 0.022602 0.008995 Zn\n0.250000 0.977398 0.991005 Zn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.427614 0.671169 0.336088 O\n0.071728 0.169226 0.168293 O\n0.927614 0.328831 0.663912 O\n0.571728 0.830774 0.831707 O\n0.428272 0.169226 0.168293 O\n0.928272 0.830774 0.831707 O\n0.250000 0.592907 0.880664 O\n0.072386 0.671169 0.336088 O\n0.750000 0.901491 0.371298 O\n0.572386 0.328831 0.663912 O\n0.750000 0.407093 0.119336 O\n0.250000 0.098509 0.628702 O\n",
"nsites": 20,
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"elements": [
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"Sb",
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],
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"density_atomic": 0.08408186637527575,
"volume": 237.86341647954896,
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"formula_full": "Zn4 Sn2 Sb2 O12",
"formula_reduced": "Zn2SnSbO6",
"formula_anonymous": "ABC2D6",
"energy": -116.04616127,
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{
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{
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"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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"formula_full": "Li1 Ti3 Se6",
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{
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}