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{
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{
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"nsites": 46,
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"density_atomic": 0.061024837169581604,
"volume": 753.7914418709687,
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"formula_full": "Gd2 Al40 Cr4",
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"spacegroup": 227
},
{
"id": "mp-1044462",
"created_at": "2022-09-04T14:47:35.792125Z",
"structure_string": "Ca2 Pr2 Ag4 O12\n1.0\n5.641491 0.000000 0.000000\n0.000000 5.935420 0.000000\n0.000000 0.000000 7.995019\nCa Pr Ag O\n2 2 4 12\ndirect\n0.479421 0.184159 0.000000 Ca\n0.979421 0.815841 0.500000 Ca\n0.021720 0.685378 0.000000 Pr\n0.521720 0.314622 0.500000 Pr\n0.000862 0.247213 0.750933 Ag\n0.000862 0.247213 0.249067 Ag\n0.500862 0.752787 0.250933 Ag\n0.500862 0.752787 0.749067 Ag\n0.112575 0.202683 0.500000 O\n0.201700 0.952508 0.808942 O\n0.201700 0.952508 0.191058 O\n0.298198 0.452430 0.190608 O\n0.298198 0.452430 0.809392 O\n0.382602 0.704924 0.500000 O\n0.612575 0.797317 0.000000 O\n0.701700 0.047492 0.691058 O\n0.701700 0.047492 0.308942 O\n0.798198 0.547570 0.690608 O\n0.798198 0.547570 0.309392 O\n0.882602 0.295076 0.000000 O\n",
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"formula_full": "Ca2 Pr2 Ag4 O12",
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"updated_at": "2021-11-28T01:38:09.754000Z",
"spacegroup": 31
},
{
"id": "mp-20030",
"created_at": "2022-09-04T14:47:36.187478Z",
"structure_string": "U4 In2 Co4\n1.0\n7.432425 0.000000 0.000000\n0.000000 7.432425 0.000000\n0.000000 0.000000 3.287834\nU In Co\n4 2 4\ndirect\n0.334096 0.834096 0.500000 U\n0.834096 0.665904 0.500000 U\n0.165904 0.334096 0.500000 U\n0.665904 0.165904 0.500000 U\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.367584 0.132416 0.000000 Co\n0.867584 0.367584 0.000000 Co\n0.132416 0.632416 0.000000 Co\n0.632416 0.867584 0.000000 Co\n",
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"elements": [
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"density": 12.959744465772516,
"density_atomic": 0.05505909222867079,
"volume": 181.62304526322583,
"volume_molar": 10.937595438349971,
"formula_full": "U4 In2 Co4",
"formula_reduced": "U2InCo2",
"formula_anonymous": "AB2C2",
"energy": -80.27379614,
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"updated_at": "2021-11-28T01:38:10.562000Z",
"spacegroup": 127
},
{
"id": "mp-984765",
"created_at": "2022-09-04T14:47:29.056065Z",
"structure_string": "Ba6 Te2\n1.0\n3.990532 -6.911804 0.000000\n3.990532 6.911804 0.000000\n0.000000 0.000000 6.237487\nBa Te\n6 2\ndirect\n0.177545 0.355089 0.250000 Ba\n0.644911 0.822456 0.250000 Ba\n0.177545 0.822456 0.250000 Ba\n0.822456 0.644911 0.750000 Ba\n0.355089 0.177545 0.750000 Ba\n0.822456 0.177545 0.750000 Ba\n0.333333 0.666667 0.750000 Te\n0.666667 0.333333 0.250000 Te\n",
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"formula_full": "Ba6 Te2",
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},
{
"id": "mp-1517332",
"created_at": "2022-09-04T14:47:29.031344Z",
"structure_string": "Ba2 Sr2 Pr2 Ti2 O12\n1.0\n6.025946 0.000618 -0.029254\n-0.000301 6.046575 -0.027934\n-0.042403 -0.040840 8.515199\nBa Sr Pr Ti O\n2 2 2 2 12\ndirect\n0.505860 0.526996 0.250157 Ba\n0.494140 0.473004 0.749843 Ba\n0.991525 0.035732 0.255253 Sr\n0.008475 0.964268 0.744747 Sr\n-0.000000 0.500000 -0.000000 Pr\n0.500000 -0.000000 0.500000 Pr\n0.500000 -0.000000 -0.000000 Ti\n-0.000000 0.500000 0.500000 Ti\n0.238910 0.194649 0.953918 O\n0.259249 0.697749 0.532104 O\n0.761090 0.805351 0.046082 O\n0.740751 0.302251 0.467896 O\n0.304559 0.741244 0.961986 O\n0.187772 0.232572 0.542627 O\n0.695441 0.258756 0.038014 O\n0.812228 0.767428 0.457373 O\n0.415067 0.992885 0.226686 O\n0.064962 0.466115 0.272677 O\n0.584933 0.007115 0.773314 O\n0.935038 0.533885 0.727323 O\n",
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"formula_full": "Ba2 Sr2 Pr2 Ti2 O12",
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{
"id": "mp-1175324",
"created_at": "2022-09-04T14:47:36.311174Z",
"structure_string": "Li7 Mn5 O12\n1.0\n3.003933 0.056375 0.121468\n-0.383276 5.043435 -0.654364\n0.268391 -0.115489 14.729425\nLi Mn O\n7 5 12\ndirect\n0.913068 0.425327 0.155098 Li\n0.249288 0.751300 0.500217 Li\n0.572190 0.092505 0.842207 Li\n0.427810 0.907495 0.157793 Li\n0.750712 0.248700 0.499783 Li\n0.086932 0.574673 0.844902 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.837407 0.832145 0.332350 Mn\n0.337382 0.332319 0.332761 Mn\n0.662618 0.667681 0.667239 Mn\n0.162593 0.167855 0.667650 Mn\n0.493341 0.180846 0.071679 O\n0.770075 0.546971 0.410888 O\n0.105370 0.876658 0.741769 O\n0.952029 0.730699 0.078442 O\n0.264880 0.047822 0.411449 O\n0.598411 0.381802 0.743837 O\n0.401589 0.618198 0.256163 O\n0.735120 0.952178 0.588551 O\n0.047971 0.269301 0.921558 O\n0.894630 0.123342 0.258231 O\n0.229925 0.453029 0.589112 O\n0.506659 0.819154 0.928321 O\n",
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"formula_full": "Li7 Mn5 O12",
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{
"id": "mp-8825",
"created_at": "2022-09-04T14:47:29.019794Z",
"structure_string": "Pr24 O44\n1.0\n6.916873 0.000000 0.000000\n0.092963 12.263900 0.000000\n2.733831 0.191398 13.171406\nPr O\n24 44\ndirect\n0.491394 0.421511 0.251186 Pr\n0.508606 0.578489 0.748814 Pr\n0.750104 0.405074 0.504650 Pr\n0.249896 0.594926 0.495350 Pr\n0.247120 0.236935 0.505715 Pr\n0.752880 0.763065 0.494285 Pr\n0.263403 0.416215 0.002525 Pr\n0.736597 0.583785 0.997475 Pr\n0.242373 0.079733 0.997750 Pr\n0.757627 0.920267 0.002250 Pr\n0.008492 0.730955 0.749762 Pr\n0.991508 0.269045 0.250238 Pr\n0.256849 0.919001 0.477841 Pr\n0.743151 0.080999 0.522159 Pr\n0.543702 0.911460 0.755624 Pr\n0.456298 0.088540 0.244376 Pr\n0.744689 0.247315 0.020532 Pr\n0.255311 0.752685 0.979468 Pr\n0.466147 0.245337 0.748551 Pr\n0.533853 0.754663 0.251449 Pr\n0.016074 0.426318 0.738897 Pr\n0.983926 0.573682 0.261103 Pr\n0.005301 0.077321 0.753575 Pr\n0.994699 0.922679 0.246425 Pr\n0.077828 0.064781 0.572630 O\n0.922172 0.935219 0.427370 O\n0.471627 0.077579 0.422580 O\n0.528373 0.922421 0.577420 O\n0.067286 0.768757 0.567196 O\n0.932714 0.231243 0.432804 O\n0.706071 0.744791 0.678792 O\n0.293929 0.255209 0.321208 O\n0.859995 0.904929 0.807099 O\n0.140005 0.095071 0.192901 O\n0.310523 0.062134 0.807503 O\n0.689477 0.937866 0.192497 O\n0.550763 0.244885 0.565942 O\n0.449237 0.755115 0.434058 O\n0.695366 0.093079 0.705839 O\n0.304634 0.906921 0.294161 O\n0.570028 0.416021 0.064102 O\n0.676739 0.241964 0.201361 O\n0.455655 0.913612 0.937631 O\n0.544345 0.086388 0.062369 O\n0.071464 0.251652 0.062757 O\n0.928536 0.748348 0.937243 O\n0.927914 0.092119 0.935065 O\n0.072086 0.907881 0.064935 O\n0.849267 0.752811 0.299912 O\n0.150733 0.247189 0.700088 O\n0.584303 0.579250 0.555299 O\n0.415697 0.420750 0.444701 O\n0.692891 0.585147 0.182824 O\n0.307109 0.414853 0.817176 O\n0.054442 0.597553 0.069757 O\n0.945558 0.402447 0.930243 O\n0.920857 0.588690 0.449709 O\n0.079143 0.411310 0.550291 O\n0.790214 0.421506 0.323288 O\n0.209786 0.578494 0.676712 O\n0.307156 0.600386 0.303494 O\n0.692844 0.399614 0.696506 O\n0.182399 0.422034 0.188002 O\n0.817601 0.577966 0.811998 O\n0.531359 0.756192 0.070961 O\n0.468641 0.243808 0.929039 O\n0.429972 0.583979 0.935898 O\n0.323261 0.758036 0.798639 O\n",
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{
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"created_at": "2022-09-04T14:47:35.743936Z",
"structure_string": "Rb4 U2 Pd6 S12\n1.0\n0.000000 7.453957 8.471025\n4.899494 0.000000 8.471025\n4.899494 7.453957 0.000000\nRb U Pd S\n4 2 6 12\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.296488 0.703512 0.296488 Rb\n0.703512 0.296488 0.703512 Rb\n0.832054 0.832054 0.167946 U\n0.167946 0.167946 0.832054 U\n0.503724 0.177622 0.496276 Pd\n0.822378 0.496276 0.177622 Pd\n0.496276 0.822378 0.503724 Pd\n0.177622 0.503724 0.822378 Pd\n0.826994 0.173006 0.173006 Pd\n0.173006 0.826994 0.826994 Pd\n0.819854 0.975435 0.397204 S\n0.807507 0.397204 0.975435 S\n0.397204 0.807507 0.819854 S\n0.975435 0.819854 0.807507 S\n0.180146 0.024565 0.602796 S\n0.192493 0.602796 0.024565 S\n0.602796 0.192493 0.180146 S\n0.024565 0.180146 0.192493 S\n0.811193 0.596210 0.403790 S\n0.188807 0.403790 0.596210 S\n0.403790 0.188807 0.811193 S\n0.596210 0.811193 0.188807 S\n",
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{
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"created_at": "2022-09-04T14:47:29.082652Z",
"structure_string": "Hf1 Mg14 Ti1\n1.0\n6.369313 0.000000 0.000000\n-3.184656 5.515986 0.000000\n-0.000000 -0.000000 10.101302\nHf Mg Ti\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.168500 0.834250 0.125000 Mg\n0.170544 0.835271 0.625000 Mg\n0.665750 0.331500 0.125000 Mg\n0.664729 0.329456 0.625000 Mg\n0.665750 0.834250 0.125000 Mg\n0.664729 0.835271 0.625000 Mg\n0.330449 0.169551 0.373726 Mg\n0.330449 0.169551 0.876274 Mg\n0.330449 0.660899 0.373726 Mg\n0.330449 0.660899 0.876274 Mg\n0.839101 0.169551 0.373726 Mg\n0.839101 0.169551 0.876274 Mg\n0.833333 0.666667 0.375785 Mg\n0.833333 0.666667 0.874215 Mg\n0.166667 0.333333 0.125000 Ti\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Ti"
],
"chemical_system": "Hf-Mg-Ti",
"density": 2.6512657427345445,
"density_atomic": 0.0450844608546532,
"volume": 354.88946072976336,
"volume_molar": 13.357464292219547,
"formula_full": "Hf1 Mg14 Ti1",
"formula_reduced": "HfMg14Ti",
"formula_anonymous": "ABC14",
"energy": -38.54782982,
"energy_per_atom": -2.40923936375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.54782982,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.5346262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.713000Z",
"spacegroup": 187
},
{
"id": "mp-555358",
"created_at": "2022-09-04T14:47:35.773941Z",
"structure_string": "Ba2 U1 Cu2 S5\n1.0\n2.036826 6.861078 0.000000\n-2.036826 6.861078 0.000000\n0.000000 4.127088 8.426783\nBa U Cu S\n2 1 2 5\ndirect\n0.176195 0.176195 0.299400 Ba\n0.823805 0.823805 0.700600 Ba\n0.000000 0.000000 0.000000 U\n0.553611 0.553611 0.703362 Cu\n0.446389 0.446389 0.296638 Cu\n0.389800 0.389800 0.936534 S\n0.144108 0.144108 0.694482 S\n0.610200 0.610200 0.063466 S\n0.500000 0.500000 0.500000 S\n0.855892 0.855892 0.305518 S\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"U",
"Cu",
"S"
],
"chemical_system": "Ba-Cu-S-U",
"density": 5.640988653786429,
"density_atomic": 0.04245823213553964,
"volume": 235.52558589997216,
"volume_molar": 14.183682308711035,
"formula_full": "Ba2 U1 Cu2 S5",
"formula_reduced": "Ba2UCu2S5",
"formula_anonymous": "AB2C2D5",
"energy": -60.21709624,
"energy_per_atom": -6.021709624,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -57.70209624,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0986491,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.400000Z",
"spacegroup": 12
},
{
"id": "mp-694947",
"created_at": "2022-09-04T14:47:35.793576Z",
"structure_string": "Sr5 La3 Mn8 O16 F8\n1.0\n5.782997 0.000000 0.000000\n-0.055887 5.851587 0.000000\n-0.081911 -0.008938 15.710409\nSr La Mn O F\n5 3 8 16 8\ndirect\n0.987966 0.509433 0.878912 Sr\n0.990547 0.499525 0.375084 Sr\n0.533169 0.002812 0.618247 Sr\n0.507175 0.008933 0.126621 Sr\n0.513163 0.999291 0.882013 Sr\n0.452922 0.013400 0.381388 La\n0.966018 0.497921 0.615283 La\n0.011956 0.494234 0.123030 La\n0.998028 0.003486 0.999859 Mn\n0.985942 0.013394 0.498248 Mn\n0.514445 0.514281 0.749698 Mn\n0.502860 0.499195 0.250645 Mn\n0.496031 0.502146 0.000092 Mn\n0.505851 0.490167 0.497261 Mn\n0.992366 0.986186 0.749993 Mn\n0.004092 0.995143 0.250735 Mn\n0.972174 0.093567 0.625487 O\n0.997812 0.088829 0.126628 O\n0.760396 0.274922 0.987923 O\n0.719452 0.235012 0.473424 O\n0.779366 0.742574 0.515674 O\n0.786614 0.720707 0.727144 O\n0.790496 0.708548 0.228874 O\n0.505975 0.579747 0.876557 O\n0.479912 0.594975 0.376261 O\n0.476011 0.426912 0.124141 O\n0.536543 0.428868 0.622686 O\n0.227628 0.251302 0.484869 O\n0.246556 0.252350 0.270789 O\n0.223993 0.724447 0.020540 O\n0.045021 0.921821 0.376890 O\n0.992260 0.932916 0.874973 O\n0.730295 0.230269 0.775876 F\n0.726224 0.216045 0.279852 F\n0.735594 0.766524 0.029220 F\n0.258797 0.237940 0.971480 F\n0.238779 0.261599 0.769754 F\n0.269896 0.754250 0.528174 F\n0.266937 0.762375 0.715007 F\n0.270741 0.763954 0.220667 F\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"O",
"F"
],
"chemical_system": "F-La-Mn-O-Sr",
"density": 5.3170489972086985,
"density_atomic": 0.07523949404601804,
"volume": 531.6356855820318,
"volume_molar": 8.003962329035245,
"formula_full": "Sr5 La3 Mn8 O16 F8",
"formula_reduced": "Sr5La3Mn8(O2F)8",
"formula_anonymous": "A3B5C8D8E16",
"energy": -309.97981539,
"energy_per_atom": -7.74949538475,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -281.94781539,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 35.0006512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.936000Z",
"spacegroup": 1
}
]
}