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{
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"results": [
{
"id": "mp-777583",
"created_at": "2022-09-04T14:46:58.703048Z",
"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n5.228586 0.000000 0.000000\n0.112878 6.027507 0.000000\n0.231855 2.358650 16.026108\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.847977 0.063078 0.390611 Li\n0.152190 0.433925 0.109740 Li\n0.652554 0.187836 0.856958 Li\n0.347865 0.314655 0.640872 Li\n0.652196 0.686122 0.360186 Li\n0.347621 0.813415 0.141561 Li\n0.846561 0.567014 0.888877 Li\n0.150368 0.934487 0.610281 Li\n0.670042 0.274288 0.041097 Mn\n0.168881 0.519513 0.291328 Mn\n0.329659 0.724778 0.959497 Mn\n0.166277 0.028945 0.791722 Fe\n0.331179 0.222270 0.462357 Fe\n0.834294 0.475737 0.706868 Fe\n0.664014 0.775398 0.539387 Fe\n0.838398 0.972515 0.209246 Fe\n0.331107 0.036255 0.298021 B\n0.829722 0.287997 0.546392 B\n0.671194 0.462272 0.203291 B\n0.167660 0.215500 0.950934 B\n0.830341 0.785207 0.049050 B\n0.329127 0.539536 0.795902 B\n0.171835 0.712091 0.454271 B\n0.668889 0.962470 0.701944 B\n0.591770 0.012101 0.308840 O\n0.185519 0.165761 0.347199 O\n0.709118 0.175633 0.489060 O\n0.287336 0.329198 0.008096 O\n0.794280 0.077544 0.757833 O\n0.821337 0.327635 0.157172 O\n0.316500 0.082578 0.903105 O\n0.092532 0.264051 0.557819 O\n0.410399 0.485202 0.189307 O\n0.906993 0.236770 0.938442 O\n0.685831 0.419338 0.595404 O\n0.204158 0.423079 0.740221 O\n0.787306 0.580299 0.259903 O\n0.317083 0.579712 0.406580 O\n0.091276 0.764246 0.061723 O\n0.589602 0.514120 0.807806 O\n0.910440 0.736984 0.443193 O\n0.680949 0.917783 0.096635 O\n0.181608 0.672962 0.843513 O\n0.206694 0.925163 0.240517 O\n0.712503 0.670269 0.991800 O\n0.294260 0.826879 0.511312 O\n0.814837 0.829339 0.653713 O\n0.407722 0.988050 0.690409 O\n",
"nsites": 48,
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"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
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"density": 3.1892533855841676,
"density_atomic": 0.09503666617347968,
"volume": 505.0682219048059,
"volume_molar": 6.336649845236785,
"formula_full": "Li8 Mn3 Fe5 B8 O24",
"formula_reduced": "Li8Mn3Fe5(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -372.60667368,
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"updated_at": "2021-11-28T01:37:50.540000Z",
"spacegroup": 1
},
{
"id": "mp-1224154",
"created_at": "2022-09-04T14:43:44.263766Z",
"structure_string": "K8 P8 Pd4 O28\n1.0\n7.086477 0.000000 0.000000\n0.000000 9.555483 0.000000\n0.000000 0.000000 11.165378\nK P Pd O\n8 8 4 28\ndirect\n0.750000 0.409196 0.467388 K\n0.750000 0.909196 0.032612 K\n0.250000 0.590804 0.532612 K\n0.250000 0.090804 0.967388 K\n0.250000 0.649647 0.968079 K\n0.250000 0.149647 0.531921 K\n0.750000 0.350353 0.031921 K\n0.750000 0.850353 0.468079 K\n0.465834 0.365525 0.769213 P\n0.034166 0.865525 0.730787 P\n0.965834 0.634475 0.230787 P\n0.534166 0.134475 0.269213 P\n0.534166 0.634475 0.230787 P\n0.965834 0.134475 0.269213 P\n0.034166 0.365525 0.769213 P\n0.465834 0.865525 0.730787 P\n0.750000 0.613192 0.756076 Pd\n0.750000 0.113192 0.743924 Pd\n0.250000 0.386808 0.243924 Pd\n0.250000 0.886808 0.256076 Pd\n0.551117 0.231702 0.827927 O\n0.948883 0.731702 0.672073 O\n0.051117 0.768298 0.172073 O\n0.448883 0.268298 0.327927 O\n0.448883 0.768298 0.172073 O\n0.051117 0.268298 0.327927 O\n0.948883 0.231702 0.827927 O\n0.551117 0.731702 0.672073 O\n0.539306 0.498457 0.835954 O\n0.960694 0.998457 0.664046 O\n0.039306 0.501543 0.164046 O\n0.460694 0.001543 0.335954 O\n0.460694 0.501543 0.164046 O\n0.039306 0.001543 0.335954 O\n0.960694 0.498457 0.835954 O\n0.539306 0.998457 0.664046 O\n0.469437 0.370801 0.634797 O\n0.030563 0.870801 0.865203 O\n0.969437 0.629199 0.365203 O\n0.530563 0.129199 0.134797 O\n0.530563 0.629199 0.365203 O\n0.969437 0.129199 0.134797 O\n0.030563 0.370801 0.634797 O\n0.469437 0.870801 0.865203 O\n0.250000 0.355630 0.820963 O\n0.250000 0.855630 0.679037 O\n0.750000 0.644370 0.179037 O\n0.750000 0.144370 0.320963 O\n",
"nsites": 48,
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"elements": [
"K",
"P",
"Pd",
"O"
],
"chemical_system": "K-O-P-Pd",
"density": 3.1500277470500633,
"density_atomic": 0.06348699637898211,
"volume": 756.0603389309309,
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"formula_full": "K8 P8 Pd4 O28",
"formula_reduced": "K2P2PdO7",
"formula_anonymous": "AB2C2D7",
"energy": -325.55292909,
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"updated_at": "2021-11-28T01:36:19.536000Z",
"spacegroup": 62
},
{
"id": "mp-567710",
"created_at": "2022-09-04T14:43:43.399764Z",
"structure_string": "K4 Pr12 Te32\n1.0\n13.009846 0.000000 0.000000\n0.000000 9.057277 0.000000\n0.000000 2.249905 14.208897\nK Pr Te\n4 12 32\ndirect\n0.908032 0.758319 0.963344 K\n0.591968 0.258319 0.963344 K\n0.091968 0.241681 0.036656 K\n0.408032 0.741681 0.036656 K\n0.915210 0.580192 0.650154 Pr\n0.584790 0.080192 0.650154 Pr\n0.415962 0.404212 0.352051 Pr\n0.750682 0.912977 0.346111 Pr\n0.084038 0.904212 0.352051 Pr\n0.749318 0.412977 0.346111 Pr\n0.415210 0.919808 0.349846 Pr\n0.584038 0.595788 0.647949 Pr\n0.250682 0.587023 0.653889 Pr\n0.915962 0.095788 0.647949 Pr\n0.249318 0.087023 0.653889 Pr\n0.084790 0.419808 0.349846 Pr\n0.249304 0.956656 0.174837 Te\n0.085391 0.356278 0.584285 Te\n0.420263 0.351445 0.586970 Te\n0.920001 0.966605 0.170303 Te\n0.579999 0.466605 0.170303 Te\n0.750696 0.043344 0.825163 Te\n0.920263 0.148555 0.413030 Te\n0.079737 0.851445 0.586970 Te\n0.254388 0.644983 0.419289 Te\n0.420001 0.533395 0.829697 Te\n0.227089 0.791454 0.836249 Te\n0.419191 0.051890 0.830280 Te\n0.245612 0.144983 0.419289 Te\n0.585391 0.143722 0.415715 Te\n0.727089 0.708546 0.163751 Te\n0.579737 0.648555 0.413030 Te\n0.080809 0.551890 0.830280 Te\n0.272911 0.291454 0.836249 Te\n0.903802 0.292760 0.827606 Te\n0.754388 0.855017 0.580711 Te\n0.414609 0.856278 0.584285 Te\n0.096198 0.707240 0.172394 Te\n0.403802 0.207240 0.172394 Te\n0.772911 0.208546 0.163751 Te\n0.079999 0.033395 0.829697 Te\n0.745612 0.355017 0.580711 Te\n0.914609 0.643722 0.415715 Te\n0.749304 0.543344 0.825163 Te\n0.596198 0.792760 0.827606 Te\n0.250696 0.456656 0.174837 Te\n0.580809 0.948110 0.169720 Te\n0.919191 0.448110 0.169720 Te\n",
"nsites": 48,
"nelements": 3,
"elements": [
"K",
"Pr",
"Te"
],
"chemical_system": "K-Pr-Te",
"density": 5.881784890322674,
"density_atomic": 0.028668902358013573,
"volume": 1674.2880282119686,
"volume_molar": 21.00582953890693,
"formula_full": "K4 Pr12 Te32",
"formula_reduced": "KPr3Te8",
"formula_anonymous": "AB3C8",
"energy": -231.23294586000003,
"energy_per_atom": -4.81735303875,
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"updated_at": "2021-11-28T01:36:14.066000Z",
"spacegroup": 14
},
{
"id": "mp-698401",
"created_at": "2022-09-04T14:43:41.503315Z",
"structure_string": "Cu2 H22 C10 N2 O12\n1.0\n4.424834 6.929987 0.000000\n-4.424834 6.929987 0.000000\n0.000000 4.970589 7.395939\nCu H C N O\n2 22 10 2 12\ndirect\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.679596 0.449726 0.740768 H\n0.550274 0.320404 0.759232 H\n0.320404 0.550274 0.259232 H\n0.449726 0.679596 0.240768 H\n0.973545 0.271941 0.575357 H\n0.728059 0.026455 0.924643 H\n0.026455 0.728059 0.424643 H\n0.271941 0.973545 0.075357 H\n0.843173 0.138310 0.587567 H\n0.861690 0.156827 0.912433 H\n0.156827 0.861690 0.412433 H\n0.138310 0.843173 0.087567 H\n0.798423 0.388990 0.465144 H\n0.611010 0.201577 0.034856 H\n0.201577 0.611010 0.534856 H\n0.388990 0.798423 0.965144 H\n0.663533 0.336467 0.250000 H\n0.336467 0.663533 0.750000 H\n0.238957 0.184552 0.227777 H\n0.815448 0.761043 0.272223 H\n0.761043 0.815448 0.772223 H\n0.184552 0.238957 0.727777 H\n0.240693 0.321280 0.222738 C\n0.678720 0.759307 0.277262 C\n0.759307 0.678720 0.777262 C\n0.321280 0.240693 0.722738 C\n0.788512 0.211488 0.250000 C\n0.211488 0.788512 0.750000 C\n0.834929 0.276596 0.583042 C\n0.723404 0.165071 0.916958 C\n0.165071 0.723404 0.416958 C\n0.276596 0.834929 0.083042 C\n0.686323 0.313677 0.750000 N\n0.313677 0.686323 0.250000 N\n0.954667 0.238086 0.160678 O\n0.761914 0.045333 0.339322 O\n0.045333 0.761914 0.839322 O\n0.238086 0.954667 0.660678 O\n0.144928 0.476775 0.137445 O\n0.523225 0.855072 0.362555 O\n0.855072 0.523225 0.862555 O\n0.476775 0.144928 0.637445 O\n0.336637 0.316846 0.301995 O\n0.683154 0.663363 0.198005 O\n0.663363 0.683154 0.698005 O\n0.316846 0.336637 0.801995 O\n",
"nsites": 48,
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"elements": [
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"H",
"C",
"N",
"O"
],
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"density": 1.7916059204158865,
"density_atomic": 0.1058250588602609,
"volume": 453.57876968802526,
"volume_molar": 5.690656660018561,
"formula_full": "Cu2 H22 C10 N2 O12",
"formula_reduced": "CuH11C5NO6",
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"energy": -287.89476153,
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"updated_at": "2021-11-28T01:36:23.771000Z",
"spacegroup": 15
},
{
"id": "mp-1175323",
"created_at": "2022-09-04T14:43:52.541184Z",
"structure_string": "Li14 Mn10 O24\n1.0\n2.958565 0.071005 -0.385797\n-0.161708 9.745879 2.988092\n2.708614 0.145571 14.971492\nLi Mn O\n14 10 24\ndirect\n0.999999 0.000001 0.333317 Li\n0.499998 0.000004 0.833332 Li\n0.490202 0.241393 0.328322 Li\n0.990179 0.241378 0.828323 Li\n0.509787 0.758593 0.338340 Li\n0.009829 0.758625 0.838346 Li\n0.998053 0.746329 0.167455 Li\n0.498040 0.746322 0.667460 Li\n0.001942 0.253654 0.499223 Li\n0.501951 0.253677 0.999214 Li\n0.010043 0.242412 0.172642 Li\n0.510046 0.242387 0.672651 Li\n0.989953 0.757574 0.494025 Li\n0.489953 0.757617 0.994016 Li\n0.000143 0.500073 0.333296 Mn\n0.008805 0.996242 0.996374 Mn\n0.991053 0.003750 0.670297 Mn\n0.001423 0.501566 0.999979 Mn\n0.998609 0.498431 0.666686 Mn\n0.499995 0.500024 0.833296 Mn\n0.508794 0.996234 0.496355 Mn\n0.491020 0.003748 0.170334 Mn\n0.501391 0.501550 0.499980 Mn\n0.498567 0.498418 0.166690 Mn\n0.034743 0.107575 0.431381 O\n0.534718 0.107616 0.931407 O\n0.965280 0.892392 0.235275 O\n0.465296 0.892391 0.735254 O\n0.460995 0.617873 0.247044 O\n0.961001 0.617869 0.747038 O\n0.539061 0.382149 0.419625 O\n0.039069 0.382154 0.919626 O\n0.014674 0.105130 0.090510 O\n0.514694 0.105108 0.590475 O\n0.485324 0.894875 0.076193 O\n0.985349 0.894847 0.576159 O\n0.491109 0.117536 0.242487 O\n0.991096 0.117517 0.742465 O\n0.508919 0.882464 0.424180 O\n0.008915 0.882496 0.924197 O\n0.961583 0.616658 0.082383 O\n0.461588 0.616661 0.582374 O\n0.538393 0.383362 0.084320 O\n0.038402 0.383362 0.584314 O\n0.963682 0.619938 0.412953 O\n0.463671 0.619945 0.912956 O\n0.036325 0.380042 0.253714 O\n0.536341 0.380038 0.753710 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.877416398710023,
"density_atomic": 0.10876012752917308,
"volume": 441.33820997152475,
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"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.25525311,
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"updated_at": "2021-11-28T01:36:21.829000Z",
"spacegroup": 2
},
{
"id": "mp-758180",
"created_at": "2022-09-04T14:43:51.010085Z",
"structure_string": "Cs4 Si12 H4 O28\n1.0\n4.993215 0.000000 0.000000\n0.000000 10.548351 0.000000\n0.000000 0.000000 14.398657\nCs Si H O\n4 12 4 28\ndirect\n0.030627 0.081235 0.749865 Cs\n0.469373 0.918765 0.249865 Cs\n0.530627 0.418765 0.250135 Cs\n0.969373 0.581235 0.750135 Cs\n0.021156 0.916094 0.007790 Si\n0.025830 0.651304 0.107658 Si\n0.102953 0.203843 0.055845 Si\n0.397047 0.796157 0.555845 Si\n0.474170 0.348696 0.607658 Si\n0.478844 0.083906 0.507790 Si\n0.521156 0.583906 0.992210 Si\n0.525830 0.848696 0.892342 Si\n0.602953 0.296157 0.944155 Si\n0.897047 0.703843 0.444155 Si\n0.974170 0.151304 0.392342 Si\n0.978844 0.416094 0.492210 Si\n0.026820 0.695698 0.286822 H\n0.473180 0.304302 0.786822 H\n0.526820 0.804302 0.713178 H\n0.973180 0.195698 0.213178 H\n0.025867 0.259460 0.156927 O\n0.054352 0.805748 0.086479 O\n0.093163 0.750317 0.528819 O\n0.098710 0.619674 0.212258 O\n0.100722 0.047650 0.059555 O\n0.213780 0.889162 0.918148 O\n0.213880 0.576717 0.030030 O\n0.286120 0.423283 0.530030 O\n0.286220 0.110838 0.418148 O\n0.399278 0.952350 0.559555 O\n0.401290 0.380326 0.712258 O\n0.406837 0.249683 0.028819 O\n0.445648 0.194252 0.586479 O\n0.474133 0.740540 0.656927 O\n0.525867 0.240540 0.843073 O\n0.554352 0.694252 0.913521 O\n0.593163 0.749683 0.471181 O\n0.598710 0.880326 0.787742 O\n0.600722 0.452350 0.940445 O\n0.713780 0.610838 0.081852 O\n0.713880 0.923283 0.969970 O\n0.786120 0.076717 0.469970 O\n0.786220 0.389162 0.581852 O\n0.899278 0.547650 0.440445 O\n0.901290 0.119674 0.287742 O\n0.906837 0.250317 0.971181 O\n0.945648 0.305748 0.413521 O\n0.974133 0.759460 0.343073 O\n",
"nsites": 48,
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"elements": [
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"H",
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],
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"volume": 758.3799198561951,
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"formula_full": "Cs4 Si12 H4 O28",
"formula_reduced": "CsSi3HO7",
"formula_anonymous": "ABC3D7",
"energy": -360.33909849,
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"spacegroup": 19
},
{
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