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{
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"results": [
{
"id": "mp-558824",
"created_at": "2022-09-04T14:46:26.123959Z",
"structure_string": "K4 Na8 Ni4 O8\n1.0\n-2.851123 5.459657 0.015884\n-0.029261 0.016702 12.451014\n6.158066 -0.126781 -0.016494\nK Na Ni O\n4 8 4 8\ndirect\n0.187502 0.630866 0.812504 K\n0.313459 0.127948 0.686497 K\n0.686494 0.872023 0.313321 K\n0.812610 0.369084 0.187454 K\n0.227733 0.000042 0.227715 Na\n0.270351 0.500009 0.270308 Na\n0.729680 0.500009 0.729650 Na\n0.772198 0.000042 0.772160 Na\n0.223595 0.749109 0.278448 Na\n0.776309 0.250926 0.721464 Na\n0.721536 0.749128 0.776314 Na\n0.278529 0.250931 0.223662 Na\n0.752136 0.623716 0.247900 Ni\n0.248076 0.376130 0.751919 Ni\n0.251678 0.876191 0.748469 Ni\n0.748381 0.123818 0.252001 Ni\n0.082433 0.862668 0.917552 O\n0.582518 0.636036 0.417489 O\n0.417570 0.363939 0.582493 O\n0.917357 0.137364 0.082598 O\n0.420524 0.886394 0.579379 O\n0.579249 0.113639 0.420754 O\n0.079141 0.384677 0.920955 O\n0.920942 0.615312 0.078994 O\n",
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"volume_molar": 10.39096743043318,
"formula_full": "K4 Na8 Ni4 O8",
"formula_reduced": "KNa2NiO2",
"formula_anonymous": "ABC2D2",
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"spacegroup": 64
},
{
"id": "mp-1223100",
"created_at": "2022-09-04T14:46:26.078346Z",
"structure_string": "La8 Fe2 Ni6 O24\n1.0\n-2.789180 1.609118 4.419600\n0.003779 -16.104168 8.846164\n2.790193 1.608313 4.420504\nLa Fe Ni O\n8 2 6 24\ndirect\n0.314474 0.059810 0.311258 La\n0.812017 0.561953 0.813840 La\n0.185499 0.440178 0.188741 La\n0.687989 0.938055 0.686185 La\n0.562259 0.315317 0.563689 La\n0.063427 0.813438 0.063304 La\n0.937727 0.184672 0.936305 La\n0.436576 0.686600 0.436676 La\n0.749993 0.750007 0.749999 Fe\n0.250000 0.249985 0.250007 Fe\n0.000065 0.000107 0.999795 Ni\n0.499894 0.499887 0.500273 Ni\n0.625998 0.124956 0.622919 Ni\n0.127542 0.625029 0.121618 Ni\n0.874144 0.375019 0.877076 Ni\n0.372441 0.874984 0.378308 Ni\n0.749290 0.062808 0.876564 O\n0.249636 0.561687 0.375552 O\n0.750687 0.437174 0.623506 O\n0.250360 0.938341 0.124403 O\n0.999823 0.311232 0.128920 O\n0.493579 0.813256 0.630297 O\n0.500205 0.188754 0.371090 O\n0.006371 0.686738 0.869717 O\n0.451563 0.204812 0.890188 O\n0.956317 0.703565 0.384305 O\n0.048430 0.295171 0.609790 O\n0.543705 0.796461 0.115671 O\n0.702218 0.453516 0.143036 O\n0.202840 0.954197 0.643159 O\n0.797879 0.046467 0.356933 O\n0.297095 0.545814 0.856900 O\n0.990489 0.171766 0.416852 O\n0.488660 0.669889 0.921387 O\n0.509518 0.328211 0.083173 O\n0.011283 0.830125 0.578622 O\n0.235558 0.421809 0.671824 O\n0.733829 0.922626 0.172296 O\n0.264427 0.078177 0.828187 O\n0.766193 0.577409 0.327636 O\n",
"nsites": 40,
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"elements": [
"La",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-La-Ni-O",
"density": 6.82646430678768,
"density_atomic": 0.08393722359277082,
"volume": 476.5466176730325,
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"formula_full": "La8 Fe2 Ni6 O24",
"formula_reduced": "La4Fe(NiO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -312.18866695,
"energy_per_atom": -7.804716673750001,
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"updated_at": "2021-11-28T01:37:38.272000Z",
"spacegroup": 2
},
{
"id": "mp-1209704",
"created_at": "2022-09-04T14:46:26.095125Z",
"structure_string": "Rb4 Na4 Al6 Si6 O24\n1.0\n0.000000 0.000000 -5.293153\n0.000000 -8.334802 0.000000\n-15.500889 0.000000 0.000000\nRb Na Al Si O\n4 4 6 6 24\ndirect\n0.830275 0.346068 0.786130 Rb\n0.330275 0.653932 0.713870 Rb\n0.330275 0.653932 0.286130 Rb\n0.830275 0.346068 0.213870 Rb\n0.805292 0.172175 0.000000 Na\n0.305292 0.827825 0.500000 Na\n0.316101 0.826635 0.000000 Na\n0.816101 0.173365 0.500000 Na\n0.842833 0.894059 0.854736 Al\n0.342833 0.105941 0.645264 Al\n0.342833 0.105941 0.354736 Al\n0.842833 0.894059 0.145264 Al\n0.336765 0.400578 0.000000 Al\n0.836765 0.599422 0.500000 Al\n0.841083 0.614961 0.000000 Si\n0.341083 0.385039 0.500000 Si\n0.842059 0.889677 0.641729 Si\n0.342059 0.110323 0.858271 Si\n0.342059 0.110323 0.141729 Si\n0.842059 0.889677 0.358271 Si\n0.008225 0.446660 0.000000 O\n0.508225 0.553340 0.500000 O\n0.920182 0.722211 0.915102 O\n0.420182 0.277789 0.584898 O\n0.420182 0.277789 0.415102 O\n0.920182 0.722211 0.084898 O\n0.537077 0.571346 0.000000 O\n0.037077 0.428654 0.500000 O\n0.544163 0.969991 0.887355 O\n0.044163 0.030009 0.612645 O\n0.044163 0.030009 0.387355 O\n0.544163 0.969991 0.112645 O\n0.862179 0.848091 0.744530 O\n0.362179 0.151909 0.755470 O\n0.362179 0.151909 0.244530 O\n0.862179 0.848091 0.255470 O\n0.555218 0.948203 0.615194 O\n0.055218 0.051797 0.884806 O\n0.055218 0.051797 0.115194 O\n0.555218 0.948203 0.384806 O\n0.913818 0.723750 0.589567 O\n0.413818 0.276250 0.910433 O\n0.413818 0.276250 0.089567 O\n0.913818 0.723750 0.410433 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Rb",
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Rb-Si",
"density": 2.7880923075413437,
"density_atomic": 0.06434078204060915,
"volume": 683.8586446187284,
"volume_molar": 9.359756858719997,
"formula_full": "Rb4 Na4 Al6 Si6 O24",
"formula_reduced": "Rb2Na2Al3(SiO4)3",
"formula_anonymous": "A2B2C3D3E12",
"energy": -313.98518984,
"energy_per_atom": -7.136027041818181,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:35.975000Z",
"spacegroup": 31
},
{
"id": "mp-1204723",
"created_at": "2022-09-04T14:46:26.164351Z",
"structure_string": "Er22 Cd90\n1.0\n0.000000 10.853179 10.853179\n10.853179 0.000000 10.853179\n10.853179 10.853179 0.000000\nEr Cd\n22 90\ndirect\n0.000000 0.000000 0.000000 Er\n0.013822 0.333985 0.638371 Er\n0.013822 0.013822 0.638371 Er\n0.333985 0.013822 0.638371 Er\n0.013822 0.638371 0.333985 Er\n0.333985 0.638371 0.013822 Er\n0.013822 0.638371 0.013822 Er\n0.638371 0.013822 0.013822 Er\n0.638371 0.333985 0.013822 Er\n0.638371 0.013822 0.333985 Er\n0.333985 0.013822 0.013822 Er\n0.013822 0.013822 0.333985 Er\n0.013822 0.333985 0.013822 Er\n0.250000 0.250000 0.250000 Er\n0.406258 0.406258 0.781227 Er\n0.406258 0.781227 0.406258 Er\n0.781227 0.406258 0.406258 Er\n0.406258 0.406258 0.406258 Er\n0.661878 0.661878 0.014365 Er\n0.661878 0.014365 0.661878 Er\n0.014365 0.661878 0.661878 Er\n0.661878 0.661878 0.661878 Er\n0.083199 0.083199 0.750402 Cd\n0.083199 0.750402 0.083199 Cd\n0.750402 0.083199 0.083199 Cd\n0.083199 0.083199 0.083199 Cd\n0.913250 0.913250 0.260251 Cd\n0.913250 0.260251 0.913250 Cd\n0.260251 0.913250 0.913250 Cd\n0.913250 0.913250 0.913250 Cd\n0.156346 0.156346 0.843654 Cd\n0.843654 0.156346 0.843654 Cd\n0.156346 0.843654 0.843654 Cd\n0.843654 0.843654 0.156346 Cd\n0.156346 0.843654 0.156346 Cd\n0.843654 0.156346 0.156346 Cd\n0.390572 0.201217 0.017640 Cd\n0.390572 0.390572 0.017640 Cd\n0.201217 0.390572 0.017640 Cd\n0.390572 0.017640 0.201217 Cd\n0.201217 0.017640 0.390572 Cd\n0.390572 0.017640 0.390572 Cd\n0.017640 0.390572 0.390572 Cd\n0.017640 0.201217 0.390572 Cd\n0.017640 0.390572 0.201217 Cd\n0.201217 0.390572 0.390572 Cd\n0.390572 0.390572 0.201217 Cd\n0.390572 0.201217 0.390572 Cd\n0.163580 0.163580 0.509260 Cd\n0.163580 0.509260 0.163580 Cd\n0.509260 0.163580 0.163580 Cd\n0.163580 0.163580 0.163580 Cd\n0.263232 0.611909 0.861628 Cd\n0.263232 0.263232 0.861628 Cd\n0.611909 0.263232 0.861628 Cd\n0.263232 0.861628 0.611909 Cd\n0.611909 0.861628 0.263232 Cd\n0.263232 0.861628 0.263232 Cd\n0.861628 0.263232 0.263232 Cd\n0.861628 0.611909 0.263232 Cd\n0.861628 0.263232 0.611909 Cd\n0.611909 0.263232 0.263232 Cd\n0.263232 0.263232 0.611909 Cd\n0.263232 0.611909 0.263232 Cd\n0.500000 0.500000 0.500000 Cd\n0.640431 0.450440 0.268698 Cd\n0.640431 0.640431 0.268698 Cd\n0.450440 0.640431 0.268698 Cd\n0.640431 0.268698 0.450440 Cd\n0.450440 0.268698 0.640431 Cd\n0.640431 0.268698 0.640431 Cd\n0.268698 0.640431 0.640431 Cd\n0.268698 0.450440 0.640431 Cd\n0.268698 0.640431 0.450440 Cd\n0.450440 0.640431 0.640431 Cd\n0.640431 0.640431 0.450440 Cd\n0.640431 0.450440 0.640431 Cd\n0.512390 0.833779 0.141440 Cd\n0.512390 0.512390 0.141440 Cd\n0.833779 0.512390 0.141440 Cd\n0.512390 0.141440 0.833779 Cd\n0.833779 0.141440 0.512390 Cd\n0.512390 0.141440 0.512390 Cd\n0.141440 0.512390 0.512390 Cd\n0.141440 0.833779 0.512390 Cd\n0.141440 0.512390 0.833779 Cd\n0.833779 0.512390 0.512390 Cd\n0.512390 0.512390 0.833779 Cd\n0.512390 0.833779 0.512390 Cd\n0.750000 0.750000 0.750000 Cd\n0.830048 0.830048 0.509855 Cd\n0.830048 0.509855 0.830048 Cd\n0.509855 0.830048 0.830048 Cd\n0.830048 0.830048 0.830048 Cd\n0.910882 0.910882 0.589118 Cd\n0.589118 0.910882 0.589118 Cd\n0.910882 0.589118 0.589118 Cd\n0.589118 0.589118 0.910882 Cd\n0.910882 0.589118 0.910882 Cd\n0.589118 0.910882 0.910882 Cd\n0.763880 0.067368 0.404871 Cd\n0.763880 0.763880 0.404871 Cd\n0.067368 0.763880 0.404871 Cd\n0.763880 0.404871 0.067368 Cd\n0.067368 0.404871 0.763880 Cd\n0.763880 0.404871 0.763880 Cd\n0.404871 0.763880 0.763880 Cd\n0.404871 0.067368 0.763880 Cd\n0.404871 0.763880 0.067368 Cd\n0.067368 0.763880 0.763880 Cd\n0.763880 0.763880 0.067368 Cd\n0.763880 0.067368 0.763880 Cd\n",
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"elements": [
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"Cd"
],
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"density": 8.960310254076296,
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"volume": 2556.824346932524,
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"formula_full": "Er22 Cd90",
"formula_reduced": "Er11Cd45",
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"energy": -207.06552344,
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"spacegroup": 216
},
{
"id": "mp-1185772",
"created_at": "2022-09-04T14:46:26.253771Z",
"structure_string": "Mg4 P2\n1.0\n3.744399 0.000000 0.000000\n-1.872200 2.890550 5.670275\n0.000000 -3.351151 4.318668\nMg P\n4 2\ndirect\n0.323921 0.647841 0.399842 Mg\n0.029617 0.059232 0.450104 Mg\n0.025938 0.051877 0.938786 Mg\n0.731634 0.463269 0.989048 Mg\n0.670434 0.340867 0.551685 P\n0.385122 0.770243 0.837203 P\n",
"nsites": 6,
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"elements": [
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],
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"density": 2.24188828113115,
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"volume": 117.89342669771125,
"volume_molar": 11.832846837539318,
"formula_full": "Mg4 P2",
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"energy": -19.36270992,
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"updated_at": "2021-11-28T01:37:39.441000Z",
"spacegroup": 71
},
{
"id": "mp-567756",
"created_at": "2022-09-04T14:46:26.270289Z",
"structure_string": "La4 C2 N6 Cl2\n1.0\n4.833039 -6.737158 0.000000\n4.833039 6.737158 0.000000\n0.000000 0.000000 3.959288\nLa C N Cl\n4 2 6 2\ndirect\n0.787340 0.787340 0.500000 La\n0.637818 0.362182 0.000000 La\n0.212660 0.212660 0.500000 La\n0.362182 0.637818 0.000000 La\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n0.344313 0.344313 0.000000 N\n0.655687 0.655687 0.000000 N\n0.150617 0.505283 0.500000 N\n0.849383 0.494717 0.500000 N\n0.494717 0.849383 0.500000 N\n0.505283 0.150617 0.500000 N\n0.121875 0.878125 0.000000 Cl\n0.878125 0.121875 0.000000 Cl\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.730964404898376,
"density_atomic": 0.05429801012311083,
"volume": 257.8363363271979,
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"formula_full": "La4 C2 N6 Cl2",
"formula_reduced": "La2CN3Cl",
"formula_anonymous": "ABC2D3",
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"spacegroup": 65
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{
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"created_at": "2022-09-04T14:46:26.271013Z",
"structure_string": "P4 H32 N8 O12 F4\n1.0\n6.079167 0.000000 0.000000\n0.000000 8.056253 0.000000\n0.000000 0.000000 11.451359\nP H N O F\n4 32 8 12 4\ndirect\n0.246682 0.804433 0.127470 P\n0.746682 0.195567 0.872530 P\n0.746682 0.695567 0.627470 P\n0.246682 0.304433 0.372530 P\n0.112042 0.397128 0.715151 H\n0.612042 0.602872 0.284849 H\n0.612042 0.102872 0.215151 H\n0.112042 0.897128 0.784849 H\n0.285903 0.335832 0.608942 H\n0.785903 0.664168 0.391058 H\n0.785903 0.164168 0.108942 H\n0.285903 0.835832 0.891058 H\n0.331638 0.522226 0.675398 H\n0.831638 0.477774 0.324602 H\n0.831638 0.977774 0.175398 H\n0.331638 0.022226 0.824602 H\n0.370402 0.339397 0.750049 H\n0.870402 0.660603 0.249951 H\n0.282762 0.488965 0.029464 H\n0.870402 0.160603 0.250049 H\n0.308610 0.326053 0.124175 H\n0.808610 0.673947 0.875825 H\n0.808610 0.173947 0.624175 H\n0.308610 0.826053 0.375825 H\n0.363872 0.300104 0.976845 H\n0.863872 0.699896 0.023155 H\n0.863872 0.199896 0.476845 H\n0.363872 0.800104 0.523155 H\n0.101462 0.327670 0.020685 H\n0.601462 0.672330 0.979315 H\n0.601462 0.172330 0.520685 H\n0.101462 0.827670 0.479315 H\n0.282762 0.988965 0.470536 H\n0.782762 0.011035 0.529464 H\n0.782762 0.511035 0.970536 H\n0.370402 0.839397 0.749951 H\n0.764721 0.139544 0.538473 N\n0.764721 0.639544 0.961527 N\n0.264721 0.360456 0.038473 N\n0.273678 0.901804 0.812340 N\n0.773678 0.098196 0.187660 N\n0.773678 0.598196 0.312340 N\n0.273678 0.401804 0.687660 N\n0.264721 0.860456 0.461527 N\n0.821785 0.289651 0.982630 O\n0.321785 0.210349 0.482630 O\n0.821785 0.789651 0.517370 O\n0.321785 0.710349 0.017370 O\n0.998574 0.784925 0.149244 O\n0.498574 0.215075 0.850756 O\n0.893341 0.715113 0.733143 O\n0.498574 0.715075 0.649244 O\n0.998574 0.284925 0.350756 O\n0.893341 0.215113 0.766857 O\n0.393341 0.784887 0.233143 O\n0.393341 0.284887 0.266857 O\n0.269228 0.497761 0.411589 F\n0.769228 0.002239 0.911589 F\n0.269228 0.997761 0.088411 F\n0.769228 0.502239 0.588411 F\n",
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