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{
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"results": [
{
"id": "mp-1211666",
"created_at": "2022-09-04T14:41:14.186591Z",
"structure_string": "Nd2 C6 S6 O36 F18\n1.0\n7.686725 -13.313799 0.000000\n7.686725 13.313799 0.000000\n0.000000 0.000000 6.921076\nNd C S O F\n2 6 6 36 18\ndirect\n0.333333 0.666667 0.750000 Nd\n0.666667 0.333333 0.250000 Nd\n0.988688 0.223216 0.750000 C\n0.011312 0.776784 0.250000 C\n0.234528 0.011312 0.750000 C\n0.765472 0.988688 0.250000 C\n0.776784 0.765472 0.750000 C\n0.223216 0.234528 0.250000 C\n0.938338 0.312135 0.750000 S\n0.061662 0.687865 0.250000 S\n0.373798 0.061662 0.750000 S\n0.626202 0.938338 0.250000 S\n0.687865 0.626202 0.750000 S\n0.312135 0.373798 0.250000 S\n0.437254 0.883565 0.750000 O\n0.562746 0.116435 0.250000 O\n0.446310 0.562746 0.750000 O\n0.553690 0.437254 0.250000 O\n0.116435 0.553690 0.750000 O\n0.883565 0.446310 0.250000 O\n0.978820 0.370167 0.927128 O\n0.021180 0.629833 0.072872 O\n0.391347 0.021180 0.927128 O\n0.021180 0.629833 0.427128 O\n0.608653 0.978820 0.072872 O\n0.978820 0.370167 0.572872 O\n0.629833 0.608653 0.927128 O\n0.608653 0.978820 0.427128 O\n0.370167 0.391347 0.072872 O\n0.391347 0.021180 0.572872 O\n0.370167 0.391347 0.427128 O\n0.629833 0.608653 0.572872 O\n0.424001 0.595942 0.911058 O\n0.575999 0.404058 0.088942 O\n0.171941 0.575999 0.911058 O\n0.575999 0.404058 0.411058 O\n0.828059 0.424001 0.088942 O\n0.424001 0.595942 0.588942 O\n0.404058 0.828059 0.911058 O\n0.828059 0.424001 0.411058 O\n0.595942 0.171941 0.088942 O\n0.171941 0.575999 0.588942 O\n0.595942 0.171941 0.411058 O\n0.404058 0.828059 0.588942 O\n0.828211 0.251075 0.750000 O\n0.171789 0.748925 0.250000 O\n0.422864 0.171789 0.750000 O\n0.577136 0.828211 0.250000 O\n0.748925 0.577136 0.750000 O\n0.251075 0.422864 0.250000 O\n0.958239 0.164604 0.908768 F\n0.041761 0.835396 0.091232 F\n0.206365 0.041761 0.908768 F\n0.041761 0.835396 0.408768 F\n0.793635 0.958239 0.091232 F\n0.958239 0.164604 0.591232 F\n0.835396 0.793635 0.908768 F\n0.793635 0.958239 0.408768 F\n0.164604 0.206365 0.091232 F\n0.206365 0.041761 0.591232 F\n0.164604 0.206365 0.408768 F\n0.835396 0.793635 0.591232 F\n0.721679 0.812156 0.750000 F\n0.278321 0.187844 0.250000 F\n0.090477 0.278321 0.750000 F\n0.909523 0.721679 0.250000 F\n0.187844 0.909523 0.750000 F\n0.812156 0.090477 0.250000 F\n",
"nsites": 68,
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"elements": [
"Nd",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-Nd-O-S",
"density": 1.7241764395462433,
"density_atomic": 0.04800229025954606,
"volume": 1416.5990754259285,
"volume_molar": 12.54552798926588,
"formula_full": "Nd2 C6 S6 O36 F18",
"formula_reduced": "NdC3S3(O2F)9",
"formula_anonymous": "AB3C3D9E18",
"energy": -373.89089504,
"energy_per_atom": -5.498395515294117,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.57489504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0090481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.347000Z",
"spacegroup": 176
},
{
"id": "mp-774294",
"created_at": "2022-09-04T14:41:08.876728Z",
"structure_string": "Li4 Mn2 Nb3 Co3 O16\n1.0\n3.009396 5.163265 0.000000\n-3.009396 5.163265 0.000000\n0.000000 0.334903 9.844219\nLi Mn Nb Co O\n4 2 3 3 16\ndirect\n0.339430 0.339430 0.098024 Li\n0.981125 0.981125 0.998218 Li\n0.967243 0.967243 0.511425 Li\n0.671488 0.671488 0.620569 Li\n0.348543 0.348543 0.522463 Mn\n0.669304 0.669304 0.990747 Mn\n0.174711 0.174711 0.791335 Nb\n0.837611 0.340415 0.287755 Nb\n0.340415 0.837611 0.287755 Nb\n0.667239 0.170641 0.780915 Co\n0.170641 0.667239 0.780915 Co\n0.827339 0.827339 0.287130 Co\n0.665970 0.168907 0.401591 O\n0.490275 0.490275 0.677708 O\n0.337812 0.337812 0.892604 O\n0.002326 0.002326 0.687345 O\n0.006075 0.006075 0.184346 O\n0.168907 0.665970 0.401591 O\n0.489397 0.051278 0.657257 O\n0.051278 0.489397 0.657257 O\n0.842274 0.842274 0.880849 O\n0.154576 0.154576 0.401684 O\n0.973668 0.503146 0.164417 O\n0.503146 0.973668 0.164417 O\n0.651837 0.651837 0.407227 O\n0.843609 0.309643 0.891239 O\n0.514797 0.514797 0.174292 O\n0.309643 0.843609 0.891239 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-Nb-O",
"density": 4.609120822504722,
"density_atomic": 0.09152569053623298,
"volume": 305.9250341183214,
"volume_molar": 6.579727205244049,
"formula_full": "Li4 Mn2 Nb3 Co3 O16",
"formula_reduced": "Li4Mn2Nb3Co3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -218.92830398,
"energy_per_atom": -7.818867999285715,
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"energy_uncorrected": -199.68630398,
"band_gap": 0.5815999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.694000Z",
"spacegroup": 8
},
{
"id": "mp-766624",
"created_at": "2022-09-04T14:41:08.729833Z",
"structure_string": "Li12 Fe4 P4 C4 O28\n1.0\n6.447683 0.000000 0.000000\n0.000000 9.538764 0.000000\n0.000000 4.183070 8.774285\nLi Fe P C O\n12 4 4 4 28\ndirect\n0.250669 0.107731 0.305354 Li\n0.249331 0.107731 0.805354 Li\n0.011333 0.287485 0.489197 Li\n0.488667 0.287485 0.989197 Li\n0.754498 0.359533 0.679611 Li\n0.745502 0.359533 0.179611 Li\n0.245502 0.640467 0.320389 Li\n0.254498 0.640467 0.820389 Li\n0.988667 0.712515 0.510803 Li\n0.511333 0.712515 0.010803 Li\n0.749331 0.892269 0.694646 Li\n0.750669 0.892269 0.194646 Li\n0.502949 0.265032 0.486429 Fe\n0.997051 0.265032 0.986429 Fe\n0.497051 0.734968 0.513571 Fe\n0.002949 0.734968 0.013571 Fe\n0.248650 0.407063 0.685948 P\n0.251350 0.407063 0.185948 P\n0.751350 0.592937 0.314052 P\n0.748650 0.592937 0.814052 P\n0.742602 0.043042 0.378333 C\n0.757398 0.043042 0.878333 C\n0.257398 0.956958 0.621667 C\n0.242602 0.956958 0.121667 C\n0.740354 0.068339 0.738549 O\n0.759646 0.068339 0.238549 O\n0.261555 0.100634 0.513010 O\n0.734438 0.157386 0.417686 O\n0.238445 0.100634 0.013010 O\n0.765562 0.157386 0.917686 O\n0.059762 0.307536 0.685058 O\n0.441426 0.313603 0.672653 O\n0.058574 0.313603 0.172653 O\n0.440238 0.307536 0.185058 O\n0.755521 0.426379 0.444340 O\n0.246026 0.416862 0.342439 O\n0.744479 0.426379 0.944340 O\n0.253974 0.416862 0.842439 O\n0.753974 0.583138 0.657561 O\n0.244479 0.573621 0.555660 O\n0.746026 0.583138 0.157561 O\n0.255521 0.573621 0.055660 O\n0.940238 0.692464 0.314942 O\n0.558574 0.686397 0.327347 O\n0.941426 0.686397 0.827347 O\n0.559762 0.692464 0.814942 O\n0.265562 0.842614 0.582314 O\n0.738445 0.899366 0.486990 O\n0.234438 0.842614 0.082314 O\n0.761555 0.899366 0.986990 O\n0.259646 0.931661 0.261451 O\n0.240354 0.931661 0.761451 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.851219266183,
"density_atomic": 0.09635978574216618,
"volume": 539.6442053030144,
"volume_molar": 6.249641085871329,
"formula_full": "Li12 Fe4 P4 C4 O28",
"formula_reduced": "Li3FePCO7",
"formula_anonymous": "ABCD3E7",
"energy": -374.63323692,
"energy_per_atom": -7.204485325384615,
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"energy_uncorrected": -346.37323692,
"band_gap": 3.9363,
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"is_magnetic": true,
"total_magnetization": 16.0003912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.834000Z",
"spacegroup": 14
},
{
"id": "mp-567467",
"created_at": "2022-09-04T14:41:08.704405Z",
"structure_string": "Cd6 H72 C24 Br18 N6\n1.0\n4.775227 -8.270936 0.000000\n4.775227 8.270936 0.000000\n0.000000 0.000000 21.565414\nCd H C Br N\n6 72 24 18 6\ndirect\n0.977952 0.982135 0.500112 Cd\n0.004183 0.022048 0.166778 Cd\n0.995817 0.977952 0.666778 Cd\n0.017865 0.995817 0.833445 Cd\n0.982135 0.004183 0.333445 Cd\n0.022048 0.017865 0.000112 Cd\n0.266851 0.783684 0.692628 H\n0.329232 0.664076 0.318571 H\n0.665156 0.329232 0.485238 H\n0.484697 0.868816 0.801075 H\n0.369581 0.519968 0.355745 H\n0.692778 0.332895 0.680304 H\n0.733149 0.216316 0.192628 H\n0.546795 0.088430 0.918036 H\n0.730665 0.210219 0.304676 H\n0.470483 0.922517 0.123867 H\n0.458365 0.546795 0.084702 H\n0.664076 0.334844 0.151905 H\n0.335924 0.665156 0.651905 H\n0.427064 0.260711 0.546141 H\n0.873568 0.591404 0.920032 H\n0.332895 0.640117 0.513637 H\n0.911570 0.458365 0.251369 H\n0.849613 0.369581 0.522412 H\n0.307222 0.667105 0.180304 H\n0.334844 0.670768 0.985238 H\n0.282164 0.873568 0.086698 H\n0.789781 0.520446 0.638009 H\n0.640117 0.307222 0.346970 H\n0.536562 0.458406 0.207769 H\n0.541635 0.453205 0.584702 H\n0.667105 0.359883 0.013637 H\n0.453205 0.911570 0.418036 H\n0.458406 0.921845 0.041102 H\n0.439285 0.268490 0.629017 H\n0.166352 0.427064 0.712808 H\n0.868816 0.384119 0.634409 H\n0.483167 0.266851 0.859294 H\n0.359883 0.692778 0.846970 H\n0.529517 0.077483 0.623867 H\n0.216316 0.483167 0.025961 H\n0.210219 0.479554 0.138009 H\n0.560715 0.731510 0.129017 H\n0.408596 0.282164 0.253365 H\n0.479554 0.269335 0.971343 H\n0.452034 0.529517 0.790533 H\n0.384119 0.515303 0.467742 H\n0.572936 0.739289 0.046141 H\n0.541594 0.078155 0.541102 H\n0.731510 0.170795 0.962350 H\n0.739289 0.166352 0.879474 H\n0.269335 0.789781 0.804676 H\n0.516833 0.733149 0.359294 H\n0.515303 0.131184 0.301075 H\n0.260711 0.833648 0.379474 H\n0.670768 0.335924 0.818571 H\n0.170795 0.439285 0.795683 H\n0.519968 0.150387 0.189078 H\n0.150387 0.630419 0.022412 H\n0.591404 0.717836 0.753365 H\n0.520446 0.730665 0.471343 H\n0.783684 0.516833 0.525961 H\n0.077483 0.547966 0.457200 H\n0.480032 0.849613 0.689078 H\n0.630419 0.480032 0.855745 H\n0.463438 0.541594 0.707769 H\n0.829205 0.560715 0.295683 H\n0.088430 0.541635 0.751369 H\n0.922517 0.452034 0.957200 H\n0.078155 0.536562 0.374436 H\n0.921845 0.463438 0.874436 H\n0.717836 0.126432 0.586698 H\n0.126432 0.408596 0.420032 H\n0.268490 0.829205 0.462350 H\n0.547966 0.470483 0.290533 H\n0.131184 0.615881 0.134409 H\n0.833648 0.572936 0.212808 H\n0.615881 0.484697 0.967742 H\n0.254712 0.612118 0.024832 C\n0.240663 0.606386 0.138135 C\n0.675679 0.179892 0.919253 C\n0.324321 0.820108 0.419253 C\n0.864998 0.472821 0.917103 C\n0.365724 0.759337 0.804802 C\n0.820108 0.495787 0.252586 C\n0.135002 0.527179 0.417102 C\n0.642594 0.254712 0.191499 C\n0.606386 0.365724 0.971469 C\n0.179892 0.504213 0.752586 C\n0.504213 0.324321 0.585920 C\n0.607823 0.135002 0.583769 C\n0.393614 0.634276 0.471469 C\n0.357406 0.745288 0.691499 C\n0.745288 0.387882 0.524832 C\n0.527179 0.392177 0.250436 C\n0.472821 0.607823 0.750436 C\n0.759337 0.393614 0.638135 C\n0.392177 0.864998 0.083769 C\n0.634276 0.240663 0.304802 C\n0.612118 0.357406 0.858166 C\n0.387882 0.642594 0.358166 C\n0.495787 0.675679 0.085920 C\n0.757377 0.836505 0.918866 Br\n0.082121 0.275451 0.255284 Br\n0.860123 0.130276 0.076563 Br\n0.724549 0.806669 0.588617 Br\n0.729848 0.860123 0.243230 Br\n0.917879 0.724549 0.755284 Br\n0.836505 0.079128 0.752199 Br\n0.079128 0.242623 0.585532 Br\n0.242623 0.163495 0.418866 Br\n0.869724 0.729848 0.409896 Br\n0.163495 0.920872 0.252199 Br\n0.270152 0.139877 0.743230 Br\n0.920872 0.757377 0.085532 Br\n0.130276 0.270152 0.909896 Br\n0.139877 0.869724 0.576563 Br\n0.275451 0.193331 0.088617 Br\n0.193331 0.917879 0.921950 Br\n0.806669 0.082121 0.421950 Br\n0.656198 0.346272 0.249826 N\n0.346272 0.690074 0.083159 N\n0.653728 0.309926 0.583159 N\n0.690074 0.343802 0.916492 N\n0.309926 0.656198 0.416492 N\n0.343802 0.653728 0.749826 N\n",
"nsites": 126,
"nelements": 5,
"elements": [
"Cd",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-Cd-H-N",
"density": 2.4931383415858113,
"density_atomic": 0.07396632949358643,
"volume": 1703.4777967578527,
"volume_molar": 8.141732598103541,
"formula_full": "Cd6 H72 C24 Br18 N6",
"formula_reduced": "CdH12C4Br3N",
"formula_anonymous": "ABC3D4E12",
"energy": -602.1894681,
"energy_per_atom": -4.779281492857143,
"energy_above_hull": null,
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"energy_uncorrected": -590.4114681,
"band_gap": 3.4554,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.690000Z",
"spacegroup": 169
},
{
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"density_atomic": 0.09257537067340907,
"volume": 302.45625587370824,
"volume_molar": 6.5051219521930275,
"formula_full": "Li4 Fe3 Co3 Te2 O16",
"formula_reduced": "Li4Fe3Co3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -188.11452935,
"energy_per_atom": -6.718376048214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.44052935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0202655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.876000Z",
"spacegroup": 1
},
{
"id": "mp-707744",
"created_at": "2022-09-04T14:41:08.566019Z",
"structure_string": "K4 Te2 H20 N4 O28\n1.0\n7.196230 0.000000 0.000000\n0.000000 7.055191 0.000000\n0.000000 2.310407 13.147904\nK Te H N O\n4 2 20 4 28\ndirect\n0.518767 0.489490 0.340186 K\n0.018767 0.510510 0.159814 K\n0.481233 0.510510 0.659814 K\n0.981233 0.489490 0.840186 K\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.196158 0.819093 0.508541 H\n0.696158 0.180907 0.991459 H\n0.803842 0.180907 0.491459 H\n0.303842 0.819093 0.008541 H\n0.237705 0.244602 0.031330 H\n0.737705 0.755398 0.468670 H\n0.762295 0.755398 0.968670 H\n0.262295 0.244602 0.531330 H\n0.433537 0.981189 0.318001 H\n0.933537 0.018811 0.181999 H\n0.566463 0.018811 0.681999 H\n0.066463 0.981189 0.818001 H\n0.118009 0.119149 0.314818 H\n0.618009 0.880851 0.185182 H\n0.881991 0.880851 0.685182 H\n0.381991 0.119149 0.814818 H\n0.402562 0.870265 0.165319 H\n0.902562 0.129735 0.334681 H\n0.597438 0.129735 0.834681 H\n0.097438 0.870265 0.665319 H\n0.512777 0.341979 0.119288 N\n0.012777 0.658021 0.380712 N\n0.487223 0.658021 0.880712 N\n0.987223 0.341979 0.619288 N\n0.219666 0.860028 0.060607 O\n0.719666 0.139972 0.439393 O\n0.780334 0.139972 0.939393 O\n0.280334 0.860028 0.560607 O\n0.098239 0.245421 0.025800 O\n0.598239 0.754579 0.474200 O\n0.901761 0.754579 0.974200 O\n0.401761 0.245421 0.525800 O\n0.380671 0.060825 0.366587 O\n0.880671 0.939175 0.133413 O\n0.619329 0.939175 0.633413 O\n0.119329 0.060825 0.866587 O\n0.376147 0.403086 0.162482 O\n0.876147 0.596914 0.337518 O\n0.623853 0.596914 0.837518 O\n0.123853 0.403086 0.662482 O\n0.175460 0.640752 0.349661 O\n0.675460 0.359248 0.150339 O\n0.824540 0.359248 0.650339 O\n0.324540 0.640752 0.849661 O\n0.984751 0.742087 0.458055 O\n0.484751 0.257913 0.041945 O\n0.015249 0.257913 0.541945 O\n0.515249 0.742087 0.958055 O\n0.497085 0.858417 0.219949 O\n0.997085 0.141583 0.280051 O\n0.502915 0.141583 0.780051 O\n0.002915 0.858417 0.719949 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"K",
"Te",
"H",
"N",
"O"
],
"chemical_system": "H-K-N-O-Te",
"density": 2.3277919776769407,
"density_atomic": 0.08688757134356778,
"volume": 667.5293037097151,
"volume_molar": 6.930957635111543,
"formula_full": "K4 Te2 H20 N4 O28",
"formula_reduced": "K2TeH10(NO7)2",
"formula_anonymous": "AB2C2D10E14",
"energy": -327.89475942,
"energy_per_atom": -5.653357921034483,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.65875942,
"band_gap": 2.555,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.786000Z",
"spacegroup": 14
}
]
}