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{
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"results": [
{
"id": "mp-1246091",
"created_at": "2022-09-04T14:47:13.701612Z",
"structure_string": "Ca16 Mn4 N16\n1.0\n11.154772 0.000000 0.000000\n0.000000 4.925034 0.000000\n0.000000 0.000000 10.911178\nCa Mn N\n16 4 16\ndirect\n0.097561 0.250000 0.185151 Ca\n0.597561 0.250000 0.314849 Ca\n0.902439 0.750000 0.814849 Ca\n0.402439 0.750000 0.685151 Ca\n0.769899 0.250000 0.974110 Ca\n0.269899 0.250000 0.525890 Ca\n0.230101 0.750000 0.025890 Ca\n0.730101 0.750000 0.474110 Ca\n0.440592 0.250000 0.888459 Ca\n0.940592 0.250000 0.611541 Ca\n0.559408 0.750000 0.111541 Ca\n0.059408 0.750000 0.388459 Ca\n0.129053 0.250000 0.841920 Ca\n0.629053 0.250000 0.658080 Ca\n0.870947 0.750000 0.158080 Ca\n0.370947 0.750000 0.341920 Ca\n0.368357 0.250000 0.150624 Mn\n0.868357 0.250000 0.349376 Mn\n0.631643 0.750000 0.849376 Mn\n0.131643 0.750000 0.650624 Mn\n0.823559 0.250000 0.200796 N\n0.323559 0.250000 0.299204 N\n0.176441 0.750000 0.799204 N\n0.676441 0.750000 0.700796 N\n0.924812 0.250000 0.830709 N\n0.424812 0.250000 0.669291 N\n0.075188 0.750000 0.169291 N\n0.575188 0.750000 0.330709 N\n0.262899 0.250000 0.026228 N\n0.762899 0.250000 0.473772 N\n0.737101 0.750000 0.973772 N\n0.237101 0.750000 0.526228 N\n0.513274 0.250000 0.105999 N\n0.013274 0.250000 0.394001 N\n0.486726 0.750000 0.894001 N\n0.986726 0.750000 0.605999 N\n",
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"updated_at": "2021-11-28T01:38:03.740000Z",
"spacegroup": 62
},
{
"id": "mp-1076076",
"created_at": "2022-09-04T14:47:09.734198Z",
"structure_string": "La7 Sm1 Co6 Cu2 O24\n1.0\n5.428822 -5.438692 0.000000\n5.428822 5.438692 0.000000\n0.000000 0.000000 7.630780\nLa Sm Co Cu O\n7 1 6 2 24\ndirect\n0.000000 0.500000 0.750259 La\n0.500000 0.500000 0.750169 La\n0.000000 0.500000 0.249555 La\n0.500000 0.500000 0.248789 La\n0.500000 0.000000 0.750259 La\n0.000000 0.000000 0.249741 La\n0.500000 0.000000 0.249555 La\n0.000000 0.000000 0.752496 Sm\n0.750285 0.750285 0.999652 Co\n0.249483 0.750517 0.999588 Co\n0.750517 0.750517 0.500594 Co\n0.750517 0.249483 0.999588 Co\n0.249715 0.249715 0.999652 Co\n0.249483 0.249483 0.500594 Co\n0.249552 0.750448 0.500401 Cu\n0.750448 0.249552 0.500401 Cu\n0.749601 0.502278 0.998874 O\n0.250399 0.497722 0.998874 O\n0.751085 0.504504 0.500158 O\n0.248915 0.495496 0.500158 O\n0.753678 0.997660 0.997760 O\n0.246322 0.002340 0.997760 O\n0.752149 0.995510 0.502936 O\n0.247851 0.004490 0.502936 O\n0.753188 0.753188 0.749177 O\n0.247389 0.752611 0.753790 O\n0.750035 0.750035 0.250809 O\n0.249397 0.750603 0.246121 O\n0.752611 0.247389 0.753790 O\n0.246812 0.246812 0.749177 O\n0.750603 0.249397 0.246121 O\n0.249965 0.249965 0.250809 O\n0.997660 0.753678 0.997760 O\n0.502278 0.749601 0.998874 O\n0.995510 0.752149 0.502936 O\n0.504504 0.751085 0.500158 O\n0.002340 0.246322 0.997760 O\n0.497722 0.250399 0.998874 O\n0.004490 0.247851 0.502936 O\n0.495496 0.248915 0.500158 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"La",
"Sm",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-La-O-Sm",
"density": 7.323689735969405,
"density_atomic": 0.08876893219705896,
"volume": 450.6081013929923,
"volume_molar": 6.784063535462379,
"formula_full": "La7 Sm1 Co6 Cu2 O24",
"formula_reduced": "La7SmCo6(CuO12)2",
"formula_anonymous": "AB2C6D7E24",
"energy": -308.30484259,
"energy_per_atom": -7.7076210647500005,
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"updated_at": "2021-11-28T01:37:56.572000Z",
"spacegroup": 35
},
{
"id": "mp-1224777",
"created_at": "2022-09-04T14:47:09.729432Z",
"structure_string": "Ga1 Re1\n1.0\n1.445947 -2.504454 0.000000\n1.445947 2.504454 0.000000\n0.000000 0.000000 4.126731\nGa Re\n1 1\ndirect\n0.333333 0.666667 0.500000 Ga\n0.000000 0.000000 0.000000 Re\n",
"nsites": 2,
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"elements": [
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"Re"
],
"chemical_system": "Ga-Re",
"density": 14.21898854116881,
"density_atomic": 0.06691575859753612,
"volume": 29.888325887911865,
"volume_molar": 8.999585278887862,
"formula_full": "Ga1 Re1",
"formula_reduced": "GaRe",
"formula_anonymous": "AB",
"energy": -15.24270024,
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"band_gap": 0.0,
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"total_magnetization": 0.0002418,
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"updated_at": "2021-11-28T01:37:57.677000Z",
"spacegroup": 187
},
{
"id": "mp-1006887",
"created_at": "2022-09-04T14:47:09.725025Z",
"structure_string": "Cd1 C1\n1.0\n0.000000 2.428117 2.428117\n2.428117 0.000000 2.428117\n2.428117 2.428117 0.000000\nCd C\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
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"elements": [
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"C"
],
"chemical_system": "C-Cd",
"density": 7.216164152184209,
"density_atomic": 0.0698539825235262,
"volume": 28.63115212259255,
"volume_molar": 8.621041410161254,
"formula_full": "Cd1 C1",
"formula_reduced": "CdC",
"formula_anonymous": "AB",
"energy": -6.17133861,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.588000Z",
"spacegroup": 225
},
{
"id": "mp-30799",
"created_at": "2022-09-04T14:47:13.588936Z",
"structure_string": "Nd3 Tl3 Pd3\n1.0\n3.989867 -6.910652 0.000000\n3.989867 6.910652 0.000000\n0.000000 0.000000 3.942942\nNd Tl Pd\n3 3 3\ndirect\n0.594476 0.000000 0.500000 Nd\n0.405524 0.405524 0.500000 Nd\n0.000000 0.594476 0.500000 Nd\n0.262089 0.000000 0.000000 Tl\n0.737911 0.737911 0.000000 Tl\n0.000000 0.262089 0.000000 Tl\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Tl",
"Pd"
],
"chemical_system": "Nd-Pd-Tl",
"density": 10.425506374391894,
"density_atomic": 0.0413918352101837,
"volume": 217.43418609730347,
"volume_molar": 14.54910305237774,
"formula_full": "Nd3 Tl3 Pd3",
"formula_reduced": "NdTlPd",
"formula_anonymous": "ABC",
"energy": -42.75027397,
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"updated_at": "2021-11-28T01:37:59.978000Z",
"spacegroup": 189
},
{
"id": "mp-1095264",
"created_at": "2022-09-04T14:47:13.611788Z",
"structure_string": "Os4 O8\n1.0\n4.927190 0.000000 0.000000\n0.000000 4.927190 0.000000\n0.000000 0.000000 4.927190\nOs O\n4 8\ndirect\n0.500000 0.500000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.150451 0.849549 0.349549 O\n0.849549 0.349549 0.150451 O\n0.349549 0.150451 0.849549 O\n0.650451 0.650451 0.650451 O\n0.849549 0.150451 0.650451 O\n0.150451 0.650451 0.849549 O\n0.650451 0.849549 0.150451 O\n0.349549 0.349549 0.349549 O\n",
"nsites": 12,
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"elements": [
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"O"
],
"chemical_system": "O-Os",
"density": 12.339896041652919,
"density_atomic": 0.10031902834234117,
"volume": 119.61838345413098,
"volume_molar": 6.002989522036932,
"formula_full": "Os4 O8",
"formula_reduced": "OsO2",
"formula_anonymous": "AB2",
"energy": -99.6903995,
"energy_per_atom": -8.307533291666667,
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"updated_at": "2021-11-28T01:38:00.639000Z",
"spacegroup": 205
},
{
"id": "mp-1074388",
"created_at": "2022-09-04T14:47:09.708791Z",
"structure_string": "Mg16 Si12\n1.0\n6.502540 0.543734 2.534508\n-1.871403 12.116358 -4.766761\n-0.203438 -0.877519 6.961083\nMg Si\n16 12\ndirect\n0.093963 0.020335 0.648294 Mg\n0.438425 0.170673 0.885887 Mg\n0.127929 0.523218 0.694129 Mg\n0.423209 0.724704 0.859486 Mg\n0.138396 0.143302 0.323562 Mg\n0.803511 0.110309 0.125546 Mg\n0.164028 0.606462 0.172507 Mg\n0.735956 0.640894 0.015885 Mg\n0.212199 0.326085 0.765802 Mg\n0.771063 0.323591 0.630450 Mg\n0.083596 0.745692 0.687730 Mg\n0.771879 0.738476 0.498963 Mg\n0.540710 0.336246 0.319558 Mg\n0.089845 0.346333 0.227935 Mg\n0.457731 0.838355 0.406218 Mg\n0.040765 0.845654 0.189205 Mg\n0.851947 0.444104 0.062659 Si\n0.490683 0.502302 0.757738 Si\n0.765857 0.035144 0.453894 Si\n0.285604 0.956857 0.884511 Si\n0.471390 0.155658 0.477733 Si\n0.839940 0.222780 0.878473 Si\n0.421132 0.618362 0.406270 Si\n0.737878 0.861876 0.019442 Si\n0.479625 0.439937 0.057352 Si\n0.827666 0.530382 0.519733 Si\n0.415029 0.966001 0.195038 Si\n0.663204 0.962138 0.752825 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.2352602100322665,
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"volume": 539.2639596362426,
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"formula_full": "Mg16 Si12",
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"updated_at": "2021-11-28T01:37:56.056000Z",
"spacegroup": 1
},
{
"id": "mp-1227465",
"created_at": "2022-09-04T14:47:09.707793Z",
"structure_string": "Ca4 Zn51\n1.0\n14.233055 -4.328058 0.000000\n14.233055 4.328058 0.000000\n12.916957 0.000000 7.379983\nCa Zn\n4 51\ndirect\n0.874995 0.874995 0.874995 Ca\n0.375492 0.375492 0.375492 Ca\n0.125005 0.125005 0.125005 Ca\n0.624508 0.624508 0.624508 Ca\n0.717756 0.479586 0.082728 Zn\n0.218860 0.978537 0.581223 Zn\n0.400850 0.158541 0.038927 Zn\n0.900362 0.660090 0.539431 Zn\n0.282244 0.520414 0.917272 Zn\n0.781140 0.021463 0.418777 Zn\n0.599150 0.841459 0.961073 Zn\n0.099638 0.339910 0.460569 Zn\n0.823128 0.237214 0.468615 Zn\n0.332386 0.729627 0.967371 Zn\n0.294289 0.414147 0.645103 Zn\n0.789120 0.908072 0.151188 Zn\n0.705711 0.585853 0.354897 Zn\n0.210880 0.091928 0.848812 Zn\n0.176872 0.762786 0.531385 Zn\n0.667614 0.270373 0.032629 Zn\n0.158541 0.038927 0.400850 Zn\n0.660090 0.539431 0.900362 Zn\n0.479586 0.082728 0.717756 Zn\n0.978537 0.581223 0.218860 Zn\n0.841459 0.961073 0.599150 Zn\n0.339910 0.460569 0.099638 Zn\n0.520414 0.917272 0.282244 Zn\n0.021463 0.418777 0.781140 Zn\n0.414147 0.645103 0.294289 Zn\n0.908072 0.151188 0.789120 Zn\n0.237214 0.468615 0.823128 Zn\n0.729627 0.967371 0.332386 Zn\n0.762786 0.531385 0.176872 Zn\n0.270373 0.032629 0.667614 Zn\n0.585853 0.354897 0.705711 Zn\n0.091928 0.848812 0.210880 Zn\n0.917272 0.282244 0.520414 Zn\n0.418777 0.781140 0.021463 Zn\n0.961073 0.599150 0.841459 Zn\n0.460569 0.099638 0.339910 Zn\n0.082728 0.717756 0.479586 Zn\n0.581223 0.218860 0.978537 Zn\n0.038927 0.400850 0.158541 Zn\n0.539431 0.900362 0.660090 Zn\n0.354897 0.705711 0.585853 Zn\n0.848812 0.210880 0.091928 Zn\n0.531385 0.176872 0.762786 Zn\n0.032629 0.667614 0.270373 Zn\n0.468615 0.823128 0.237214 Zn\n0.967371 0.332386 0.729627 Zn\n0.645103 0.294289 0.414147 Zn\n0.151188 0.789120 0.908072 Zn\n0.000000 0.000000 0.000000 Zn\n0.750141 0.750141 0.750141 Zn\n0.249859 0.249859 0.249859 Zn\n",
"nsites": 55,
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"elements": [
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],
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"density": 6.385063295813661,
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"volume": 909.2358618935475,
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"formula_full": "Ca4 Zn51",
"formula_reduced": "Ca4Zn51",
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"energy": -80.70976853,
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{
"id": "mp-1217295",
"created_at": "2022-09-04T14:47:09.694340Z",
"structure_string": "Th2 Si3 Ru1\n1.0\n-2.037036 2.100617 7.223572\n2.037036 -2.100617 7.223572\n2.037036 2.100617 -7.223572\nTh Si Ru\n2 3 1\ndirect\n0.747479 0.247479 0.500000 Th\n0.001661 0.001661 0.000000 Th\n0.582883 0.582883 0.000000 Si\n0.331661 0.831661 0.500000 Si\n0.418655 0.418655 0.000000 Si\n0.167661 0.667661 0.500000 Ru\n",
"nsites": 6,
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"elements": [
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"Ru"
],
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"density": 8.72178861215512,
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"volume": 123.63959600666549,
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"formula_full": "Th2 Si3 Ru1",
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"energy": -44.85616293,
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{
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{
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{
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"structure_string": "Lu8 In4 Au8\n1.0\n0.000000 0.000000 6.950579\n8.217772 0.000000 0.000000\n0.000000 8.217772 0.000000\nLu In Au\n8 4 8\ndirect\n0.248090 0.349164 0.349164 Lu\n0.751910 0.650836 0.650836 Lu\n0.248090 0.650836 0.650836 Lu\n0.748090 0.150836 0.849164 Lu\n0.251910 0.150836 0.849164 Lu\n0.751910 0.349164 0.349164 Lu\n0.251910 0.849164 0.150836 Lu\n0.748090 0.849164 0.150836 Lu\n0.250000 0.000000 0.500000 In\n0.750000 0.000000 0.500000 In\n0.250000 0.500000 0.000000 In\n0.750000 0.500000 0.000000 In\n0.000000 0.139278 0.139278 Au\n0.000000 0.860722 0.860722 Au\n0.500000 0.360722 0.639278 Au\n0.500000 0.639278 0.360722 Au\n0.000000 0.356926 0.643074 Au\n0.000000 0.643074 0.356926 Au\n0.500000 0.856926 0.856926 Au\n0.500000 0.143074 0.143074 Au\n",
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}