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{
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"results": [
{
"id": "mp-989541",
"created_at": "2022-09-04T14:48:05.728742Z",
"structure_string": "Rb2 Na1 Sb1 F6\n1.0\n0.000000 4.531817 4.531817\n4.531817 0.000000 4.531817\n4.531817 4.531817 0.000000\nRb Na Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.756298 0.243702 0.243702 F\n0.243702 0.243702 0.756298 F\n0.243702 0.756298 0.756298 F\n0.243702 0.756298 0.243702 F\n0.756298 0.243702 0.756298 F\n0.756298 0.756298 0.243702 F\n",
"nsites": 10,
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"elements": [
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"Na",
"Sb",
"F"
],
"chemical_system": "F-Na-Rb-Sb",
"density": 3.833035942786944,
"density_atomic": 0.053722091429067684,
"volume": 186.14316259826865,
"volume_molar": 11.209803266783412,
"formula_full": "Rb2 Na1 Sb1 F6",
"formula_reduced": "Rb2NaSbF6",
"formula_anonymous": "ABC2D6",
"energy": -47.74754245,
"energy_per_atom": -4.774754245,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:25.126000Z",
"spacegroup": 225
},
{
"id": "mp-1210143",
"created_at": "2022-09-04T14:39:43.955570Z",
"structure_string": "Rb8 Cd8 Mo12 O48\n1.0\n11.484616 0.000000 0.000000\n0.000000 11.484616 0.000000\n0.000000 0.000000 11.484616\nRb Cd Mo O\n8 8 12 48\ndirect\n0.052607 0.052607 0.052607 Rb\n0.447393 0.947393 0.552607 Rb\n0.947393 0.552607 0.447393 Rb\n0.552607 0.447393 0.947393 Rb\n0.818806 0.818806 0.818806 Rb\n0.681194 0.181194 0.318806 Rb\n0.181194 0.318806 0.681194 Rb\n0.318806 0.681194 0.181194 Rb\n0.335128 0.335128 0.335128 Cd\n0.164872 0.664872 0.835128 Cd\n0.664872 0.835128 0.164872 Cd\n0.835128 0.164872 0.664872 Cd\n0.599953 0.599953 0.599953 Cd\n0.900047 0.400047 0.099953 Cd\n0.400047 0.099953 0.900047 Cd\n0.099953 0.900047 0.400047 Cd\n0.019574 0.214301 0.376545 Mo\n0.480426 0.785699 0.876545 Mo\n0.980426 0.714301 0.123455 Mo\n0.376545 0.019574 0.214301 Mo\n0.519574 0.285699 0.623455 Mo\n0.876545 0.480426 0.785699 Mo\n0.123455 0.980426 0.714301 Mo\n0.623455 0.519574 0.285699 Mo\n0.214301 0.376545 0.019574 Mo\n0.714301 0.123455 0.980426 Mo\n0.285699 0.623455 0.519574 Mo\n0.785699 0.876545 0.480426 Mo\n0.012743 0.065750 0.325046 O\n0.487257 0.934250 0.825046 O\n0.987257 0.565750 0.174954 O\n0.325046 0.012743 0.065750 O\n0.512743 0.434250 0.674954 O\n0.825046 0.487257 0.934250 O\n0.174954 0.987257 0.565750 O\n0.674954 0.512743 0.434250 O\n0.065750 0.325046 0.012743 O\n0.565750 0.174954 0.987257 O\n0.434250 0.674954 0.512743 O\n0.934250 0.825046 0.487257 O\n0.266612 0.492076 0.437810 O\n0.233388 0.507924 0.937810 O\n0.733388 0.992076 0.062190 O\n0.437810 0.266612 0.492076 O\n0.766612 0.007924 0.562190 O\n0.937810 0.233388 0.507924 O\n0.062190 0.733388 0.992076 O\n0.562190 0.766612 0.007924 O\n0.492076 0.437810 0.266612 O\n0.992076 0.062190 0.733388 O\n0.007924 0.562190 0.766612 O\n0.507924 0.937810 0.233388 O\n0.046846 0.806885 0.230122 O\n0.453154 0.193115 0.730122 O\n0.953154 0.306885 0.269878 O\n0.230122 0.046846 0.806885 O\n0.546846 0.693115 0.769878 O\n0.730122 0.453154 0.193115 O\n0.269878 0.953154 0.306885 O\n0.769878 0.546846 0.693115 O\n0.806885 0.230122 0.046846 O\n0.306885 0.269878 0.953154 O\n0.693115 0.769878 0.546846 O\n0.193115 0.730122 0.453154 O\n0.166653 0.257196 0.406132 O\n0.333347 0.742804 0.906132 O\n0.833347 0.757196 0.093868 O\n0.406132 0.166653 0.257196 O\n0.666653 0.242804 0.593868 O\n0.906132 0.333347 0.742804 O\n0.093868 0.833347 0.757196 O\n0.593868 0.666653 0.242804 O\n0.257196 0.406132 0.166653 O\n0.757196 0.093868 0.833347 O\n0.242804 0.593868 0.666653 O\n0.742804 0.906132 0.333347 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Rb",
"Cd",
"Mo",
"O"
],
"chemical_system": "Cd-Mo-O-Rb",
"density": 3.839288286534822,
"density_atomic": 0.05017231684245115,
"volume": 1514.77955938634,
"volume_molar": 12.002915430257,
"formula_full": "Rb8 Cd8 Mo12 O48",
"formula_reduced": "Rb2Cd2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -533.30871099,
"energy_per_atom": -7.017219881447368,
"energy_above_hull": null,
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"energy_uncorrected": -461.9087109899999,
"band_gap": 4.1251,
"is_gap_direct": true,
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"total_magnetization": 0.0002012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.156000Z",
"spacegroup": 198
},
{
"id": "mp-1219643",
"created_at": "2022-09-04T14:44:02.697397Z",
"structure_string": "Rb3 Br2 Cl1\n1.0\n-2.445868 2.445868 10.373321\n2.445868 -2.445868 10.373321\n2.445868 2.445868 -10.373321\nRb Br Cl\n3 2 1\ndirect\n0.664754 0.664754 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.335246 0.335246 0.000000 Rb\n0.833316 0.833316 0.000000 Br\n0.166684 0.166684 0.000000 Br\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Rb",
"Br",
"Cl"
],
"chemical_system": "Br-Cl-Rb",
"density": 3.021489711250752,
"density_atomic": 0.024171712030877632,
"volume": 248.22403941993971,
"volume_molar": 24.914001756711095,
"formula_full": "Rb3 Br2 Cl1",
"formula_reduced": "Rb3Br2Cl",
"formula_anonymous": "AB2C3",
"energy": -20.63481748,
"energy_per_atom": -3.4391362466666666,
"energy_above_hull": null,
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"energy_uncorrected": -18.95281748,
"band_gap": 4.1252,
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"total_magnetization": 0.0015713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.582000Z",
"spacegroup": 139
},
{
"id": "mp-777806",
"created_at": "2022-09-04T14:43:57.071315Z",
"structure_string": "Li16 Ni8 P16 O56\n1.0\n17.908010 0.000000 0.000000\n0.000000 7.697740 0.000000\n0.000000 0.318277 8.185895\nLi Ni P O\n16 8 16 56\ndirect\n0.541547 0.304562 0.001588 Li\n0.292677 0.836066 0.015552 Li\n0.788627 0.655677 0.071608 Li\n0.098648 0.316481 0.118440 Li\n0.557316 0.840420 0.168659 Li\n0.364058 0.580976 0.247557 Li\n0.945002 0.901301 0.274470 Li\n0.186265 0.239081 0.495919 Li\n0.686265 0.760919 0.504081 Li\n0.445002 0.098699 0.725530 Li\n0.864058 0.419024 0.752443 Li\n0.057316 0.159580 0.831341 Li\n0.598648 0.683519 0.881560 Li\n0.288627 0.344323 0.928392 Li\n0.792677 0.163934 0.984448 Li\n0.041547 0.695438 0.998412 Li\n0.539411 0.110726 0.410282 Ni\n0.790237 0.411161 0.409292 Ni\n0.290472 0.904758 0.404454 Ni\n0.043513 0.587139 0.402276 Ni\n0.543513 0.412861 0.597724 Ni\n0.790472 0.095242 0.595546 Ni\n0.290237 0.588839 0.590708 Ni\n0.039411 0.889274 0.589718 Ni\n0.407709 0.071319 0.133496 P\n0.925533 0.446315 0.135008 P\n0.632908 0.445847 0.241730 P\n0.201737 0.592560 0.222860 P\n0.696448 0.089992 0.243759 P\n0.131107 0.938824 0.240006 P\n0.373891 0.254173 0.436343 P\n0.954993 0.241695 0.436918 P\n0.454993 0.758305 0.563082 P\n0.873891 0.745827 0.563657 P\n0.631107 0.061176 0.759994 P\n0.196448 0.910008 0.756241 P\n0.701737 0.407440 0.777140 P\n0.132908 0.554153 0.758270 P\n0.425533 0.553685 0.864992 P\n0.907709 0.928681 0.866504 P\n0.401840 0.131245 0.955925 O\n0.921699 0.399567 0.958257 O\n0.595310 0.553561 0.103877 O\n0.249011 0.515959 0.090501 O\n0.090260 0.054494 0.115056 O\n0.661685 0.269618 0.155435 O\n0.739131 0.998808 0.114003 O\n0.163480 0.771055 0.141668 O\n0.489535 0.038068 0.187992 O\n0.849964 0.501571 0.206028 O\n0.990942 0.571031 0.173357 O\n0.352279 0.925619 0.184331 O\n0.382576 0.237260 0.239360 O\n0.948475 0.267565 0.238217 O\n0.194627 0.035684 0.323603 O\n0.139995 0.469486 0.290499 O\n0.631590 0.976605 0.315643 O\n0.697400 0.545878 0.319865 O\n0.577979 0.362650 0.365177 O\n0.249281 0.669404 0.356689 O\n0.744894 0.169339 0.374941 O\n0.079697 0.837773 0.361394 O\n0.329792 0.419987 0.438130 O\n0.982198 0.057462 0.452259 O\n0.510935 0.632852 0.495537 O\n0.452149 0.266019 0.510783 O\n0.376700 0.735863 0.491668 O\n0.330842 0.103867 0.514761 O\n0.830842 0.896133 0.485239 O\n0.876700 0.264137 0.508332 O\n0.952149 0.733981 0.489217 O\n0.010935 0.367148 0.504463 O\n0.482198 0.942538 0.547741 O\n0.829792 0.580013 0.561870 O\n0.579697 0.162227 0.638606 O\n0.244894 0.830661 0.625059 O\n0.749281 0.330596 0.643311 O\n0.077979 0.637350 0.634823 O\n0.197400 0.454122 0.680135 O\n0.131590 0.023395 0.684357 O\n0.639995 0.530514 0.709501 O\n0.694627 0.964316 0.676397 O\n0.448475 0.732435 0.761783 O\n0.882576 0.762740 0.760640 O\n0.852279 0.074381 0.815669 O\n0.490942 0.428969 0.826643 O\n0.349964 0.498429 0.793972 O\n0.989535 0.961932 0.812008 O\n0.663480 0.228945 0.858332 O\n0.239131 0.001192 0.885997 O\n0.161685 0.730382 0.844565 O\n0.590260 0.945506 0.884944 O\n0.749011 0.484041 0.909499 O\n0.095310 0.446439 0.896123 O\n0.421699 0.600433 0.041743 O\n0.901840 0.868755 0.044075 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
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"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.90209924003356,
"density_atomic": 0.08507353849037812,
"volume": 1128.4354889136023,
"volume_molar": 7.078747242517847,
"formula_full": "Li16 Ni8 P16 O56",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -673.56555234,
"energy_per_atom": -7.016307836875,
"energy_above_hull": null,
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"energy_uncorrected": -614.76555234,
"band_gap": 4.1252,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:21.376000Z",
"spacegroup": 4
},
{
"id": "mp-863745",
"created_at": "2022-09-04T14:40:16.726315Z",
"structure_string": "Rb1 Sr1 C1 O3 F1\n1.0\n2.687422 -4.654752 0.000000\n2.687422 4.654752 0.000000\n0.000000 0.000000 4.865272\nRb Sr C O F\n1 1 1 3 1\ndirect\n0.666667 0.333333 0.000000 Rb\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.500000 C\n0.473352 0.946703 0.500000 O\n0.473352 0.526648 0.500000 O\n0.053297 0.526648 0.500000 O\n0.000000 0.000000 0.000000 F\n",
"nsites": 7,
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"elements": [
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"Sr",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-Rb-Sr",
"density": 3.439093404000905,
"density_atomic": 0.05750803175849519,
"volume": 121.7221279524307,
"volume_molar": 10.471825544803835,
"formula_full": "Rb1 Sr1 C1 O3 F1",
"formula_reduced": "RbSrCO3F",
"formula_anonymous": "ABCDE3",
"energy": -48.142706020000006,
"energy_per_atom": -6.877529431428572,
"energy_above_hull": null,
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"energy_uncorrected": -45.61970602,
"band_gap": 4.1252,
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"total_magnetization": 1.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.601000Z",
"spacegroup": 187
},
{
"id": "mp-1112146",
"created_at": "2022-09-04T14:43:01.752387Z",
"structure_string": "Cs2 Na1 Pr1 Br6\n1.0\n0.000000 5.854102 5.854102\n5.854102 0.000000 5.854102\n5.854102 5.854102 0.000000\nCs Na Pr 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 Pr\n0.751738 0.248262 0.248262 Br\n0.248262 0.248262 0.751738 Br\n0.248262 0.751738 0.751738 Br\n0.248262 0.751738 0.248262 Br\n0.751738 0.248262 0.751738 Br\n0.751738 0.751738 0.248262 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Na",
"Pr",
"Br"
],
"chemical_system": "Br-Cs-Na-Pr",
"density": 3.762403286769731,
"density_atomic": 0.024922359068571143,
"volume": 401.24612491482424,
"volume_molar": 24.163606436416146,
"formula_full": "Cs2 Na1 Pr1 Br6",
"formula_reduced": "Cs2NaPrBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.25732739,
"energy_per_atom": -3.925732739,
"energy_above_hull": null,
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"energy_uncorrected": -36.05332739,
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"updated_at": "2021-11-28T01:36:06.366000Z",
"spacegroup": 225
},
{
"id": "mp-1101467",
"created_at": "2022-09-04T14:44:11.011302Z",
"structure_string": "Sn4 P16 O44\n1.0\n23.196933 0.000000 0.000000\n0.000000 5.956221 0.000000\n0.000000 2.384907 7.575343\nSn P O\n4 16 44\ndirect\n0.886817 0.993843 0.874419 Sn\n0.613183 0.993843 0.374419 Sn\n0.386817 0.006157 0.625581 Sn\n0.113183 0.006157 0.125581 Sn\n0.573316 0.672332 0.835138 P\n0.200772 0.595150 0.957291 P\n0.179400 0.653764 0.564003 P\n0.969845 0.589429 0.702153 P\n0.926684 0.672332 0.335138 P\n0.299228 0.595150 0.457291 P\n0.469845 0.410571 0.797847 P\n0.679400 0.346236 0.935997 P\n0.320600 0.653764 0.064003 P\n0.530155 0.589429 0.202153 P\n0.700772 0.404850 0.542709 P\n0.073316 0.327668 0.664862 P\n0.030155 0.410571 0.297847 P\n0.820600 0.346236 0.435997 P\n0.799228 0.404850 0.042709 P\n0.426684 0.327668 0.164862 P\n0.342832 0.871853 0.937752 O\n0.575345 0.882599 0.678751 O\n0.547319 0.740666 0.996737 O\n0.965348 0.757861 0.806588 O\n0.831285 0.630691 0.989960 O\n0.157168 0.871853 0.437752 O\n0.199528 0.698528 0.740440 O\n0.311403 0.798243 0.525325 O\n0.440690 0.643376 0.756310 O\n0.269382 0.528881 0.994459 O\n0.636204 0.566180 0.888133 O\n0.924655 0.882599 0.178751 O\n0.952681 0.740666 0.496737 O\n0.534652 0.757861 0.306588 O\n0.039751 0.552403 0.679909 O\n0.668715 0.630691 0.489960 O\n0.300472 0.698528 0.240441 O\n0.188597 0.798243 0.025325 O\n0.539751 0.447597 0.820091 O\n0.059310 0.643376 0.256310 O\n0.230618 0.528881 0.494459 O\n0.863796 0.566180 0.388133 O\n0.136204 0.433820 0.611867 O\n0.769382 0.471119 0.505541 O\n0.940690 0.356624 0.743690 O\n0.460249 0.552403 0.179909 O\n0.811403 0.201757 0.974675 O\n0.699528 0.301472 0.759560 O\n0.331285 0.369309 0.510040 O\n0.960249 0.447597 0.320091 O\n0.465348 0.242139 0.693412 O\n0.047319 0.259334 0.503263 O\n0.075345 0.117401 0.821249 O\n0.363796 0.433820 0.111867 O\n0.730618 0.471119 0.005541 O\n0.559310 0.356624 0.243690 O\n0.688597 0.201757 0.474675 O\n0.800472 0.301472 0.259560 O\n0.842832 0.128147 0.562248 O\n0.168715 0.369309 0.010040 O\n0.034652 0.242139 0.193412 O\n0.452681 0.259334 0.003263 O\n0.424655 0.117401 0.321249 O\n0.657168 0.128147 0.062248 O\n",
"nsites": 64,
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"elements": [
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"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 2.6564584607885933,
"density_atomic": 0.06114716136545357,
"volume": 1046.6552914451104,
"volume_molar": 9.848602331689499,
"formula_full": "Sn4 P16 O44",
"formula_reduced": "SnP4O11",
"formula_anonymous": "AB4C11",
"energy": -476.75099511,
"energy_per_atom": -7.44923429859375,
"energy_above_hull": null,
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"energy_uncorrected": -446.52299511,
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"updated_at": "2021-11-28T01:36:34.904000Z",
"spacegroup": 14
},
{
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