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{
"id": "mp-1211808",
"created_at": "2022-09-04T14:43:40.446161Z",
"structure_string": "K6 Na14 Tl18 Hg1\n1.0\n10.882727 0.000000 0.000000\n0.000000 10.882727 0.000000\n0.000000 0.000000 10.882727\nK Na Tl Hg\n6 14 18 1\ndirect\n0.187543 0.000000 0.500000 K\n0.812457 0.000000 0.500000 K\n0.500000 0.187543 0.000000 K\n0.500000 0.812457 0.000000 K\n0.000000 0.500000 0.187543 K\n0.000000 0.500000 0.812457 K\n0.281062 0.281062 0.281062 Na\n0.718938 0.718938 0.718938 Na\n0.718938 0.718938 0.281062 Na\n0.718938 0.281062 0.718938 Na\n0.281062 0.281062 0.718938 Na\n0.281062 0.718938 0.281062 Na\n0.281062 0.718938 0.718938 Na\n0.718938 0.281062 0.281062 Na\n0.330430 0.500000 0.000000 Na\n0.669570 0.500000 0.000000 Na\n0.000000 0.330430 0.500000 Na\n0.000000 0.669570 0.500000 Na\n0.500000 0.000000 0.330430 Na\n0.500000 0.000000 0.669570 Na\n0.000000 0.155171 0.254259 Tl\n0.000000 0.844829 0.745741 Tl\n0.000000 0.844829 0.254259 Tl\n0.000000 0.155171 0.745741 Tl\n0.254259 0.000000 0.155171 Tl\n0.745741 0.000000 0.844829 Tl\n0.254259 0.000000 0.844829 Tl\n0.745741 0.000000 0.155171 Tl\n0.155171 0.254259 0.000000 Tl\n0.844829 0.745741 0.000000 Tl\n0.155171 0.745741 0.000000 Tl\n0.844829 0.254259 0.000000 Tl\n0.279642 0.500000 0.500000 Tl\n0.720358 0.500000 0.500000 Tl\n0.500000 0.279642 0.500000 Tl\n0.500000 0.720358 0.500000 Tl\n0.500000 0.500000 0.279642 Tl\n0.500000 0.500000 0.720358 Tl\n0.000000 0.000000 0.000000 Hg\n",
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"elements": [
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],
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"formula_full": "K6 Na14 Tl18 Hg1",
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"energy": -72.64673316,
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"updated_at": "2021-11-28T01:36:14.373000Z",
"spacegroup": 200
},
{
"id": "mp-1208795",
"created_at": "2022-09-04T14:43:40.448438Z",
"structure_string": "Sr6 Nb10 O30\n1.0\n0.000000 0.000000 4.000646\n12.684412 0.000000 0.000000\n0.000000 12.684412 0.000000\nSr Nb O\n6 10 30\ndirect\n0.997192 0.000000 0.000000 Sr\n0.997192 0.500000 0.500000 Sr\n0.010753 0.662053 0.162053 Sr\n0.010753 0.337947 0.837947 Sr\n0.010753 0.837947 0.662053 Sr\n0.010753 0.162053 0.337947 Sr\n0.502757 0.500000 0.000000 Nb\n0.502757 0.000000 0.500000 Nb\n0.499954 0.210668 0.078895 Nb\n0.499954 0.789332 0.921105 Nb\n0.499954 0.921105 0.210668 Nb\n0.499954 0.710668 0.421105 Nb\n0.499954 0.078895 0.789332 Nb\n0.499954 0.289332 0.578895 Nb\n0.499954 0.421105 0.289332 Nb\n0.499954 0.578895 0.710668 Nb\n0.999412 0.206270 0.079106 O\n0.999412 0.793730 0.920894 O\n0.999412 0.920894 0.206270 O\n0.999412 0.706270 0.420894 O\n0.999412 0.079106 0.793730 O\n0.999412 0.293730 0.579106 O\n0.999412 0.420894 0.293730 O\n0.999412 0.579106 0.706270 O\n0.498574 0.064191 0.135450 O\n0.498574 0.935809 0.864550 O\n0.498574 0.864550 0.064191 O\n0.498574 0.564191 0.364550 O\n0.498574 0.135450 0.935809 O\n0.498574 0.435809 0.635450 O\n0.498574 0.364550 0.435809 O\n0.498574 0.635450 0.564191 O\n0.000382 0.500000 0.000000 O\n0.000382 0.000000 0.500000 O\n0.499964 0.226927 0.726927 O\n0.499964 0.773073 0.273073 O\n0.499964 0.273073 0.226927 O\n0.499964 0.726927 0.773073 O\n0.498869 0.011015 0.341081 O\n0.498869 0.988985 0.658919 O\n0.498869 0.658919 0.011015 O\n0.498869 0.511015 0.158919 O\n0.498869 0.341081 0.988985 O\n0.498869 0.488985 0.841081 O\n0.498869 0.158919 0.488985 O\n0.498869 0.841081 0.511015 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Sr",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sr",
"density": 4.9912198010742115,
"density_atomic": 0.07146395175899586,
"volume": 643.6811688658056,
"volume_molar": 8.426823051024373,
"formula_full": "Sr6 Nb10 O30",
"formula_reduced": "Sr3Nb5O15",
"formula_anonymous": "A3B5C15",
"energy": -406.53355048,
"energy_per_atom": -8.837685879999999,
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"updated_at": "2021-11-28T01:36:17.856000Z",
"spacegroup": 100
},
{
"id": "mp-19719",
"created_at": "2022-09-04T14:43:41.217378Z",
"structure_string": "Yb4 Mn2 Se8\n1.0\n0.000000 5.737280 5.737280\n5.737280 0.000000 5.737280\n5.737280 5.737280 0.000000\nYb Mn Se\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Yb\n0.125000 0.125000 0.625000 Yb\n0.125000 0.625000 0.125000 Yb\n0.625000 0.125000 0.125000 Yb\n0.500000 0.500000 0.500000 Mn\n0.750000 0.750000 0.750000 Mn\n0.390643 0.869786 0.869786 Se\n0.380214 0.380214 0.380214 Se\n0.859357 0.380214 0.380214 Se\n0.869786 0.869786 0.390643 Se\n0.869786 0.869786 0.869786 Se\n0.380214 0.859357 0.380214 Se\n0.380214 0.380214 0.859357 Se\n0.869786 0.390643 0.869786 Se\n",
"nsites": 14,
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"elements": [
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"Mn",
"Se"
],
"chemical_system": "Mn-Se-Yb",
"density": 6.303244076436742,
"density_atomic": 0.037066356924597615,
"volume": 377.70099792864875,
"volume_molar": 16.24691839084851,
"formula_full": "Yb4 Mn2 Se8",
"formula_reduced": "Yb2MnSe4",
"formula_anonymous": "AB2C4",
"energy": -71.31567908,
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"updated_at": "2021-11-28T01:36:24.300000Z",
"spacegroup": 227
},
{
"id": "mp-1147629",
"created_at": "2022-09-04T14:43:40.133338Z",
"structure_string": "Cu3 P1 F12\n1.0\n6.207012 0.000000 -2.194510\n-3.103506 5.375431 -2.194510\n0.000000 0.000000 6.583531\nCu P F\n3 1 12\ndirect\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 P\n0.500000 0.250000 0.750000 F\n0.786370 0.786370 0.000000 F\n0.786370 0.000000 0.786370 F\n0.213630 0.000000 0.213630 F\n0.000000 0.213630 0.213630 F\n0.213630 0.213630 0.000000 F\n0.000000 0.786370 0.786370 F\n0.500000 0.750000 0.250000 F\n0.750000 0.500000 0.250000 F\n0.250000 0.500000 0.750000 F\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
"nsites": 16,
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"elements": [
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"P",
"F"
],
"chemical_system": "Cu-F-P",
"density": 3.398705159707785,
"density_atomic": 0.07283920905232652,
"volume": 219.6619129747257,
"volume_molar": 8.26771849715418,
"formula_full": "Cu3 P1 F12",
"formula_reduced": "Cu3PF12",
"formula_anonymous": "AB3C12",
"energy": -75.29680477,
"energy_per_atom": -4.706050298125,
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"updated_at": "2021-11-28T01:36:23.956000Z",
"spacegroup": 229
},
{
"id": "mp-1197234",
"created_at": "2022-09-04T14:43:40.149106Z",
"structure_string": "Ir16 C20\n1.0\n5.042396 0.000000 0.000000\n0.000000 5.042396 0.000000\n0.000000 0.000000 15.071619\nIr C\n16 20\ndirect\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.250000 Ir\n0.000000 0.000000 0.750000 Ir\n0.500000 0.500000 0.364748 Ir\n0.500000 0.500000 0.864748 Ir\n0.500000 0.500000 0.635252 Ir\n0.500000 0.500000 0.135252 Ir\n0.500000 0.000000 0.439886 Ir\n0.500000 0.000000 0.939886 Ir\n0.000000 0.500000 0.560114 Ir\n0.000000 0.500000 0.060114 Ir\n0.500000 0.000000 0.173531 Ir\n0.500000 0.000000 0.673531 Ir\n0.000000 0.500000 0.826469 Ir\n0.000000 0.500000 0.326469 Ir\n0.322279 0.322279 0.250000 C\n0.677721 0.677721 0.250000 C\n0.322279 0.677721 0.750000 C\n0.677721 0.322279 0.750000 C\n0.189619 0.333643 0.445658 C\n0.810381 0.666357 0.445658 C\n0.189619 0.666357 0.945658 C\n0.810381 0.333643 0.945658 C\n0.333643 0.810381 0.554342 C\n0.666357 0.189619 0.554342 C\n0.666357 0.810381 0.054342 C\n0.333643 0.189619 0.054342 C\n0.229911 0.839669 0.353168 C\n0.770089 0.160331 0.353168 C\n0.229911 0.160331 0.853168 C\n0.770089 0.839669 0.853168 C\n0.839669 0.770089 0.646832 C\n0.160331 0.229911 0.646832 C\n0.160331 0.770089 0.146832 C\n0.839669 0.229911 0.146832 C\n",
"nsites": 36,
"nelements": 2,
"elements": [
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"C"
],
"chemical_system": "C-Ir",
"density": 14.367747493817387,
"density_atomic": 0.09394392358941821,
"volume": 383.20732863296143,
"volume_molar": 6.410356870253534,
"formula_full": "Ir16 C20",
"formula_reduced": "Ir4C5",
"formula_anonymous": "A4B5",
"energy": -288.81137656,
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"updated_at": "2021-11-28T01:36:24.023000Z",
"spacegroup": 116
},
{
"id": "mp-1244895",
"created_at": "2022-09-04T14:43:40.160391Z",
"structure_string": "Ga50 Sb50\n1.0\n13.450825 -0.535019 -0.344275\n-0.542758 14.261349 0.066570\n-0.333897 0.082909 14.221072\nGa Sb\n50 50\ndirect\n0.003463 0.219013 0.152537 Ga\n0.555642 0.409956 0.088021 Ga\n0.477195 0.090645 0.098556 Ga\n0.785202 0.815539 0.899953 Ga\n0.160489 0.313500 0.206594 Ga\n0.987392 0.525149 0.605306 Ga\n0.851254 0.640670 0.935295 Ga\n0.886694 0.668412 0.549234 Ga\n0.817401 0.319097 0.792486 Ga\n0.689453 0.245944 0.475110 Ga\n0.356194 0.564453 0.974174 Ga\n0.340491 0.050470 0.701836 Ga\n0.179210 0.549687 0.551090 Ga\n0.323762 0.934739 0.101544 Ga\n0.972845 0.637222 0.320911 Ga\n0.290695 0.760271 0.938198 Ga\n0.616388 0.158013 0.624745 Ga\n0.331151 0.173237 0.425851 Ga\n0.365968 0.896146 0.797064 Ga\n0.001432 0.924000 0.744961 Ga\n0.185635 0.638770 0.059710 Ga\n0.052076 0.796215 0.619992 Ga\n0.275473 0.439433 0.844650 Ga\n0.190865 0.295514 0.009242 Ga\n0.204887 0.290869 0.378498 Ga\n0.547270 0.972293 0.609119 Ga\n0.750914 0.400841 0.088540 Ga\n0.148681 0.878952 0.295876 Ga\n0.737631 0.331789 0.277935 Ga\n0.114539 0.366694 0.567262 Ga\n0.081990 0.546071 0.765119 Ga\n0.290183 0.543430 0.316852 Ga\n0.689172 0.942228 0.981337 Ga\n0.285174 0.077670 0.250861 Ga\n0.747228 0.110685 0.933390 Ga\n0.780551 0.179287 0.180137 Ga\n0.274667 0.771648 0.171518 Ga\n0.977707 0.855982 0.933739 Ga\n0.240632 0.462877 0.105845 Ga\n0.867906 0.330982 0.424588 Ga\n0.982572 0.022215 0.490718 Ga\n0.855980 0.513077 0.407357 Ga\n0.258474 0.087202 0.013266 Ga\n0.193968 0.760163 0.759576 Ga\n0.070347 0.140844 0.973054 Ga\n0.671308 0.509664 0.552802 Ga\n0.511902 0.068899 0.435157 Ga\n0.338346 0.233973 0.148945 Ga\n0.690024 0.013301 0.755395 Ga\n0.252451 0.827222 0.579266 Ga\n0.090389 0.037139 0.156151 Sb\n0.616021 0.803825 0.243759 Sb\n0.279934 0.595352 0.718726 Sb\n0.659565 0.002174 0.168134 Sb\n0.165521 0.708548 0.441953 Sb\n0.630985 0.494236 0.304895 Sb\n0.171696 0.933267 0.892102 Sb\n0.410857 0.145210 0.886807 Sb\n0.054448 0.676338 0.904723 Sb\n0.030095 0.481670 0.024060 Sb\n0.728364 0.066886 0.392833 Sb\n0.481715 0.916916 0.967661 Sb\n0.971620 0.825569 0.428014 Sb\n0.674179 0.763450 0.739703 Sb\n0.457025 0.948552 0.274063 Sb\n0.314193 0.435410 0.471230 Sb\n0.707173 0.664062 0.417669 Sb\n0.433809 0.527730 0.182128 Sb\n0.747168 0.476287 0.885960 Sb\n0.025204 0.223961 0.449236 Sb\n0.073307 0.369519 0.849700 Sb\n0.508908 0.652963 0.501378 Sb\n0.636705 0.213037 0.808897 Sb\n0.272908 0.318864 0.689803 Sb\n0.397584 0.327001 0.972799 Sb\n0.743360 0.738414 0.089198 Sb\n0.468763 0.735887 0.093870 Sb\n0.821675 0.075126 0.596046 Sb\n0.194379 0.153103 0.793045 Sb\n0.921853 0.070651 0.840629 Sb\n0.622822 0.560164 0.736624 Sb\n0.646836 0.882706 0.469840 Sb\n0.357868 0.726962 0.351354 Sb\n0.862072 0.576110 0.133400 Sb\n0.154852 0.995106 0.602420 Sb\n0.932139 0.081393 0.292070 Sb\n0.295098 0.970634 0.429756 Sb\n0.489412 0.228106 0.300836 Sb\n0.962894 0.218139 0.701367 Sb\n0.443595 0.796903 0.642404 Sb\n0.100111 0.495042 0.251615 Sb\n0.486869 0.680032 0.836722 Sb\n0.920260 0.894794 0.115434 Sb\n0.535120 0.375994 0.449667 Sb\n0.040203 0.739304 0.167999 Sb\n0.866511 0.264447 0.012194 Sb\n0.820652 0.845631 0.599269 Sb\n0.595219 0.595358 0.998708 Sb\n0.415123 0.203935 0.603711 Sb\n0.824678 0.395698 0.604732 Sb\n",
"nsites": 100,
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"elements": [
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],
"chemical_system": "Ga-Sb",
"density": 5.840288837891433,
"density_atomic": 0.036735419304056646,
"volume": 2722.168465597373,
"volume_molar": 16.3932816722606,
"formula_full": "Ga50 Sb50",
"formula_reduced": "GaSb",
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"energy": -354.64643152,
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"updated_at": "2021-11-28T01:36:21.086000Z",
"spacegroup": 1
},
{
"id": "mp-1183572",
"created_at": "2022-09-04T14:43:40.168166Z",
"structure_string": "Ca1 I1\n1.0\n2.073410 -3.591252 0.000000\n2.073410 3.591252 0.000000\n0.000000 0.000000 4.576229\nCa I\n1 1\ndirect\n0.333333 0.666667 0.500000 Ca\n0.000000 0.000000 0.000000 I\n",
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"volume": 68.1504635620133,
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"updated_at": "2021-11-28T01:36:24.756000Z",
"spacegroup": 187
},
{
"id": "mp-567852",
"created_at": "2022-09-04T14:43:40.170551Z",
"structure_string": "Sm2 Co18 Si8\n1.0\n-3.864586 3.864586 5.714333\n3.864586 -3.864586 5.714333\n3.864586 3.864586 -5.714333\nSm Co Si\n2 18 8\ndirect\n0.250000 0.250000 0.000000 Sm\n0.750000 0.750000 0.000000 Sm\n0.050141 0.550141 0.239421 Co\n0.689280 0.189280 0.239421 Co\n0.000000 0.500000 0.500000 Co\n0.929510 0.199358 0.128868 Co\n0.800642 0.929510 0.730153 Co\n0.449859 0.689280 0.500000 Co\n0.070490 0.800642 0.871132 Co\n0.810720 0.050141 0.500000 Co\n0.550141 0.310720 0.500000 Co\n0.949859 0.449859 0.760579 Co\n0.189280 0.949859 0.500000 Co\n0.300642 0.570490 0.871132 Co\n0.570490 0.699358 0.269847 Co\n0.429510 0.300642 0.730153 Co\n0.199358 0.070490 0.269847 Co\n0.699358 0.429510 0.128868 Co\n0.500000 0.000000 0.500000 Co\n0.310720 0.810720 0.760579 Co\n0.047404 0.209825 0.500000 Si\n0.209825 0.709825 0.162420 Si\n0.790175 0.290175 0.837580 Si\n0.452596 0.952596 0.162420 Si\n0.547404 0.047404 0.837580 Si\n0.952596 0.790175 0.500000 Si\n0.290175 0.452596 0.500000 Si\n0.709825 0.547404 0.500000 Si\n",
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