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{
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"results": [
{
"id": "mp-1209459",
"created_at": "2022-09-04T14:39:08.918725Z",
"structure_string": "Rb4 In12 O20\n1.0\n0.000000 -3.342229 0.000000\n-9.812547 0.000000 0.000000\n0.000000 0.000000 -17.024601\nRb In O\n4 12 20\ndirect\n0.750000 0.500882 0.384147 Rb\n0.250000 0.499118 0.615853 Rb\n0.250000 0.999118 0.884147 Rb\n0.750000 0.000882 0.115853 Rb\n0.750000 0.844967 0.302733 In\n0.250000 0.155033 0.697267 In\n0.250000 0.655033 0.802733 In\n0.750000 0.344967 0.197267 In\n0.750000 0.651414 0.976779 In\n0.250000 0.348586 0.023221 In\n0.250000 0.848586 0.476779 In\n0.750000 0.151414 0.523221 In\n0.750000 0.861849 0.647926 In\n0.250000 0.138151 0.352074 In\n0.250000 0.638151 0.147926 In\n0.750000 0.361849 0.852074 In\n0.750000 0.997229 0.424018 O\n0.250000 0.002771 0.575982 O\n0.250000 0.502771 0.924018 O\n0.750000 0.497229 0.075982 O\n0.750000 0.750598 0.535259 O\n0.250000 0.249402 0.464741 O\n0.250000 0.749402 0.035259 O\n0.750000 0.250598 0.964741 O\n0.750000 0.745907 0.191678 O\n0.250000 0.254093 0.808322 O\n0.250000 0.754093 0.691678 O\n0.750000 0.245907 0.308322 O\n0.750000 0.755940 0.867444 O\n0.250000 0.244060 0.132556 O\n0.250000 0.744060 0.367444 O\n0.750000 0.255940 0.632556 O\n0.750000 0.523418 0.769089 O\n0.250000 0.476582 0.230911 O\n0.250000 0.976582 0.269089 O\n0.750000 0.023418 0.730911 O\n",
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"spacegroup": 62
},
{
"id": "mp-1026668",
"created_at": "2022-09-04T14:39:08.941364Z",
"structure_string": "Hf1 Mg14 Si1\n1.0\n6.273888 0.000000 -0.000000\n-3.136944 5.433346 -0.000000\n-0.000000 0.000000 10.213761\nHf Mg Si\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.164494 0.832247 0.125000 Mg\n0.171361 0.835680 0.625000 Mg\n0.667753 0.335506 0.125000 Mg\n0.664320 0.328639 0.625000 Mg\n0.667753 0.832247 0.125000 Mg\n0.664320 0.835680 0.625000 Mg\n0.328120 0.171880 0.373391 Mg\n0.328120 0.171880 0.876609 Mg\n0.328120 0.656242 0.373391 Mg\n0.328120 0.656242 0.876609 Mg\n0.843758 0.171880 0.373391 Mg\n0.843758 0.171880 0.876609 Mg\n0.833333 0.666667 0.380679 Mg\n0.833333 0.666667 0.869321 Mg\n0.166667 0.333333 0.125000 Si\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Hf-Mg-Si",
"density": 2.6080981148537625,
"density_atomic": 0.045954724598352634,
"volume": 348.1687713252787,
"volume_molar": 13.104508432231752,
"formula_full": "Hf1 Mg14 Si1",
"formula_reduced": "HfMg14Si",
"formula_anonymous": "ABC14",
"energy": -36.78750242,
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"updated_at": "2021-11-28T01:34:36.318000Z",
"spacegroup": 187
},
{
"id": "mp-1172873",
"created_at": "2022-09-04T14:39:07.697020Z",
"structure_string": "Ge1 Te1\n1.0\n3.280479 -2.555862 0.000000\n3.280479 2.555862 0.000000\n1.289176 0.000000 3.953732\nGe Te\n1 1\ndirect\n0.157451 0.157451 0.157451 Ge\n0.842549 0.842549 0.842549 Te\n",
"nsites": 2,
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"density": 5.015197584679304,
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"volume": 66.2997493282702,
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"formula_full": "Ge1 Te1",
"formula_reduced": "GeTe",
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"updated_at": "2021-11-28T01:34:31.927000Z",
"spacegroup": 160
},
{
"id": "mp-1110904",
"created_at": "2022-09-04T14:39:09.036343Z",
"structure_string": "Na2 Li1 In1 F6\n1.0\n0.000000 4.090900 4.090900\n4.090900 0.000000 4.090900\n4.090900 4.090900 0.000000\nNa Li In F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 In\n0.254680 0.254680 0.745320 F\n0.254680 0.745320 0.745320 F\n0.745320 0.745320 0.254680 F\n0.254680 0.745320 0.254680 F\n0.745320 0.254680 0.745320 F\n0.745320 0.254680 0.254680 F\n",
"nsites": 10,
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"elements": [
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"F"
],
"chemical_system": "F-In-Li-Na",
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"density_atomic": 0.07303203694775144,
"volume": 136.92620961885805,
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"formula_full": "Na2 Li1 In1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -47.76317614,
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"spacegroup": 225
},
{
"id": "mp-867253",
"created_at": "2022-09-04T14:39:14.062120Z",
"structure_string": "Li1 Zn2 Ir1\n1.0\n0.000000 3.027040 3.027040\n3.027040 0.000000 3.027040\n3.027040 3.027040 0.000000\nLi Zn Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ir-Li-Zn",
"density": 9.877498579414267,
"density_atomic": 0.07210668269509182,
"volume": 55.47336045001933,
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"formula_full": "Li1 Zn2 Ir1",
"formula_reduced": "LiZn2Ir",
"formula_anonymous": "ABC2",
"energy": -14.67637005,
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"updated_at": "2021-11-28T01:34:40.768000Z",
"spacegroup": 225
},
{
"id": "mp-1039915",
"created_at": "2022-09-04T14:39:08.138663Z",
"structure_string": "Na1 Mg30 Si1 O32\n1.0\n8.554954 0.000000 0.000000\n0.000000 8.554954 0.000000\n0.000000 0.000000 8.530427\nNa Mg Si O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251579 0.000000 0.253685 Mg\n0.251579 0.000000 0.746315 Mg\n0.748421 0.000000 0.253685 Mg\n0.748421 0.000000 0.746315 Mg\n0.250454 0.500000 0.251307 Mg\n0.250454 0.500000 0.748693 Mg\n0.749546 0.500000 0.251307 Mg\n0.749546 0.500000 0.748693 Mg\n0.000000 0.251579 0.253685 Mg\n0.000000 0.251579 0.746315 Mg\n0.500000 0.250454 0.251307 Mg\n0.500000 0.250454 0.748693 Mg\n0.000000 0.748421 0.253685 Mg\n0.000000 0.748421 0.746315 Mg\n0.500000 0.749546 0.251307 Mg\n0.500000 0.749546 0.748693 Mg\n0.250935 0.250935 0.000000 Mg\n0.249365 0.249365 0.500000 Mg\n0.749065 0.250935 0.000000 Mg\n0.750635 0.249365 0.500000 Mg\n0.250935 0.749065 0.000000 Mg\n0.249365 0.750635 0.500000 Mg\n0.749065 0.749065 0.000000 Mg\n0.750635 0.750635 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.224223 0.000000 O\n0.000000 0.261230 0.500000 O\n0.500000 0.246723 0.000000 O\n0.500000 0.251483 0.500000 O\n0.000000 0.775777 0.000000 O\n0.000000 0.738770 0.500000 O\n0.500000 0.753277 0.000000 O\n0.500000 0.748517 0.500000 O\n0.248800 0.248800 0.248829 O\n0.248800 0.248800 0.751171 O\n0.751200 0.248800 0.248829 O\n0.751200 0.248800 0.751171 O\n0.248800 0.751200 0.248829 O\n0.248800 0.751200 0.751171 O\n0.751200 0.751200 0.248829 O\n0.751200 0.751200 0.751171 O\n0.000000 0.000000 0.212383 O\n0.000000 0.000000 0.787617 O\n0.500000 0.000000 0.243366 O\n0.500000 0.000000 0.756634 O\n0.000000 0.500000 0.243366 O\n0.000000 0.500000 0.756634 O\n0.500000 0.500000 0.248044 O\n0.500000 0.500000 0.751956 O\n0.224223 0.000000 0.000000 O\n0.261230 0.000000 0.500000 O\n0.775777 0.000000 0.000000 O\n0.738770 0.000000 0.500000 O\n0.246723 0.500000 0.000000 O\n0.251483 0.500000 0.500000 O\n0.753277 0.500000 0.000000 O\n0.748517 0.500000 0.500000 O\n",
"nsites": 64,
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"elements": [
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],
"chemical_system": "Mg-Na-O-Si",
"density": 3.436962121339582,
"density_atomic": 0.10251179680742026,
"volume": 624.3183905968508,
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"formula_full": "Na1 Mg30 Si1 O32",
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"formula_anonymous": "ABC30D32",
"energy": -403.00076416,
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"updated_at": "2021-11-28T01:34:26.994000Z",
"spacegroup": 123
},
{
"id": "mp-972471",
"created_at": "2022-09-04T14:39:07.698360Z",
"structure_string": "Sm3 Ho1\n1.0\n-2.544370 2.544370 5.101933\n2.544370 -2.544370 5.101933\n2.544370 2.544370 -5.101933\nSm Ho\n3 1\ndirect\n0.750000 0.250000 0.500000 Sm\n0.250000 0.750000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Ho\n",
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{
"id": "mp-1224819",
"created_at": "2022-09-04T14:39:09.060013Z",
"structure_string": "Ga3 Si1 Ni4\n1.0\n3.233706 -3.285687 0.000000\n3.233706 3.285687 0.000000\n-0.104798 0.000000 4.608862\nGa Si Ni\n3 1 4\ndirect\n0.342674 0.157454 0.653079 Ga\n0.157454 0.653079 0.342674 Ga\n0.653079 0.342674 0.157454 Ga\n0.841461 0.841461 0.841461 Si\n0.134544 0.134544 0.134544 Ni\n0.653628 0.857254 0.359906 Ni\n0.857254 0.359906 0.653628 Ni\n0.359906 0.653628 0.857254 Ni\n",
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"formula_full": "Ga3 Si1 Ni4",
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{
"id": "mp-1208420",
"created_at": "2022-09-04T14:39:09.060804Z",
"structure_string": "Tb10 Bi2 Pd4\n1.0\n-3.940622 3.940622 6.875902\n3.940622 -3.940622 6.875902\n3.940622 3.940622 -6.875902\nTb Bi Pd\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.000000 Tb\n0.795284 0.295284 0.810884 Tb\n0.204716 0.704716 0.189116 Tb\n0.484400 0.984400 0.189116 Tb\n0.295284 0.484400 0.500000 Tb\n0.015600 0.204716 0.500000 Tb\n0.515600 0.015600 0.810884 Tb\n0.704716 0.515600 0.500000 Tb\n0.984400 0.795284 0.500000 Tb\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n0.135769 0.635769 0.771538 Pd\n0.864231 0.364231 0.228462 Pd\n0.635769 0.864231 0.500000 Pd\n0.364231 0.135769 0.500000 Pd\n",
"nsites": 16,
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{
"id": "mp-1388089",
"created_at": "2022-09-04T14:39:09.064598Z",
"structure_string": "Mg2 Sn2 F10\n1.0\n3.287266 4.544963 0.000000\n-3.287266 4.544963 0.000000\n0.000000 3.702012 7.258232\nMg Sn F\n2 2 10\ndirect\n0.512323 0.487677 0.750000 Mg\n0.487677 0.512323 0.250000 Mg\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.141908 0.858092 0.250000 F\n0.858092 0.141908 0.750000 F\n0.703309 0.775657 0.140044 F\n0.224343 0.296691 0.359956 F\n0.674173 0.293474 0.439986 F\n0.706526 0.325827 0.060014 F\n0.325827 0.706526 0.560014 F\n0.293474 0.674173 0.939986 F\n0.775657 0.703309 0.640044 F\n0.296691 0.224343 0.859956 F\n",
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{
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"structure_string": "Mg6 Si8\n1.0\n7.193743 0.221927 -6.360359\n2.477188 6.626099 -5.690230\n0.339029 -0.604603 5.712904\nMg Si\n6 8\ndirect\n0.378954 0.968925 0.926648 Mg\n0.617408 0.503060 0.367197 Mg\n0.732738 0.142875 0.718885 Mg\n0.968656 0.073767 0.407986 Mg\n0.062666 0.345287 0.430143 Mg\n0.130314 0.765037 0.741480 Mg\n0.097932 0.378993 0.016143 Si\n0.598622 0.095551 0.958185 Si\n0.838334 0.733851 0.881703 Si\n0.192447 0.640747 0.140193 Si\n0.423718 0.370945 0.344484 Si\n0.531809 0.605087 0.955198 Si\n0.812846 0.684469 0.217094 Si\n0.367324 0.945018 0.401881 Si\n",
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 4.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.934000Z",
"spacegroup": 1
},
{
"id": "mp-14630",
"created_at": "2022-09-04T14:39:10.331598Z",
"structure_string": "Y12 Si12 O40 F4\n1.0\n11.296273 0.000000 0.000000\n0.000000 7.404239 0.000000\n0.000000 6.078885 10.415631\nY Si O F\n12 12 40 4\ndirect\n0.469251 0.744092 0.018312 Y\n0.969251 0.255908 0.481688 Y\n0.530749 0.255908 0.981688 Y\n0.030749 0.744092 0.518312 Y\n0.229981 0.594928 0.311075 Y\n0.729981 0.405072 0.188925 Y\n0.770019 0.405072 0.688925 Y\n0.270019 0.594928 0.811075 Y\n0.098223 0.805083 0.996981 Y\n0.598223 0.194917 0.503019 Y\n0.901777 0.194917 0.003019 Y\n0.401777 0.805083 0.496981 Y\n0.462347 0.285906 0.708573 Si\n0.755100 0.876174 0.889108 Si\n0.744900 0.876174 0.389108 Si\n0.244900 0.123826 0.110892 Si\n0.414224 0.284390 0.240363 Si\n0.914224 0.715610 0.259637 Si\n0.585776 0.715610 0.759637 Si\n0.085776 0.284390 0.740363 Si\n0.037653 0.285906 0.208573 Si\n0.537653 0.714094 0.291427 Si\n0.255100 0.123826 0.610892 Si\n0.962347 0.714094 0.791427 Si\n0.088736 0.658101 0.869630 O\n0.588736 0.341899 0.630370 O\n0.911264 0.341899 0.130370 O\n0.411264 0.658101 0.369630 O\n0.477571 0.105111 0.861382 O\n0.977571 0.894889 0.638618 O\n0.522429 0.894889 0.138618 O\n0.022429 0.105111 0.361382 O\n0.104058 0.494678 0.191936 O\n0.604058 0.505322 0.308064 O\n0.895942 0.505322 0.808064 O\n0.395942 0.494678 0.691936 O\n0.390444 0.198942 0.622843 O\n0.890444 0.801058 0.877157 O\n0.609556 0.801058 0.377157 O\n0.109556 0.198942 0.122843 O\n0.357002 0.512090 0.197413 O\n0.273539 0.897489 0.621246 O\n0.726461 0.102511 0.378754 O\n0.226461 0.897489 0.121246 O\n0.181485 0.286917 0.482695 O\n0.681485 0.713083 0.017305 O\n0.818515 0.713083 0.517305 O\n0.318515 0.286917 0.982695 O\n0.177343 0.115531 0.730563 O\n0.677343 0.884469 0.769437 O\n0.822657 0.884469 0.269437 O\n0.322657 0.115531 0.230563 O\n0.024489 0.649802 0.362881 O\n0.524489 0.350198 0.137119 O\n0.975511 0.350198 0.637119 O\n0.475511 0.649802 0.862881 O\n0.049488 0.148666 0.891231 O\n0.549488 0.851334 0.608769 O\n0.950512 0.851334 0.108769 O\n0.450512 0.148666 0.391231 O\n0.142998 0.512090 0.697413 O\n0.642998 0.487910 0.802587 O\n0.857002 0.487910 0.302587 O\n0.773539 0.102511 0.878754 O\n0.714992 0.244428 0.059309 F\n0.214992 0.755572 0.440691 F\n0.785008 0.244428 0.559309 F\n0.285008 0.755572 0.940691 F\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Y",
"Si",
"O",
"F"
],
"chemical_system": "F-O-Si-Y",
"density": 4.040696901489627,
"density_atomic": 0.07805625644843829,
"volume": 871.1665546620063,
"volume_molar": 7.715128849380641,
"formula_full": "Y12 Si12 O40 F4",
"formula_reduced": "Y3Si3O10F",
"formula_anonymous": "AB3C3D10",
"energy": -599.97646278,
"energy_per_atom": -8.82318327617647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.64846278,
"band_gap": 5.123,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.048000Z",
"spacegroup": 14
}
]
}