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{
"id": "mp-760232",
"created_at": "2022-09-04T14:48:10.261590Z",
"structure_string": "Li5 V1 Cr3 O8\n1.0\n5.354250 -3.006772 0.000000\n5.354250 3.006772 0.000000\n3.665745 0.000000 4.926560\nLi V Cr O\n5 1 3 8\ndirect\n0.065438 0.065438 0.065438 Li\n0.000000 0.500000 0.000000 Li\n0.934562 0.934562 0.934562 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.258502 0.258502 0.258502 O\n0.725833 0.252416 0.252416 O\n0.252416 0.252416 0.725833 O\n0.252416 0.725833 0.252416 O\n0.747584 0.274167 0.747584 O\n0.747584 0.747584 0.274167 O\n0.274167 0.747584 0.747584 O\n0.741498 0.741498 0.741498 O\n",
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{
"id": "mp-662535",
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"structure_string": "Pb4 Se8 O20\n1.0\n9.684866 0.000000 0.000000\n0.000000 4.592291 0.000000\n0.000000 4.560064 11.915983\nPb Se O\n4 8 20\ndirect\n0.458334 0.450479 0.847141 Pb\n0.041666 0.450479 0.347141 Pb\n0.541666 0.549521 0.152859 Pb\n0.958334 0.549521 0.652859 Pb\n0.749700 0.908541 0.886520 Se\n0.644945 0.144686 0.581061 Se\n0.855055 0.144686 0.081061 Se\n0.144945 0.855314 0.918939 Se\n0.355055 0.855314 0.418939 Se\n0.249700 0.091459 0.613480 Se\n0.250300 0.091459 0.113480 Se\n0.750300 0.908541 0.386520 Se\n0.343555 0.182596 0.475763 O\n0.410708 0.231647 0.057460 O\n0.843555 0.817404 0.024237 O\n0.910708 0.768353 0.442540 O\n0.089292 0.231647 0.557460 O\n0.156445 0.182596 0.975763 O\n0.589292 0.768353 0.942540 O\n0.958002 0.965032 0.192846 O\n0.807031 0.116004 0.636069 O\n0.230806 0.700876 0.654302 O\n0.307031 0.883996 0.863931 O\n0.041998 0.034968 0.807154 O\n0.269194 0.700876 0.154302 O\n0.541998 0.965032 0.692846 O\n0.192969 0.883996 0.363931 O\n0.769194 0.299124 0.345698 O\n0.730806 0.299124 0.845698 O\n0.692969 0.116004 0.136069 O\n0.656445 0.817404 0.524237 O\n0.458002 0.034968 0.307154 O\n",
"nsites": 32,
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],
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"density": 5.578666232697537,
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"volume": 529.9719587994691,
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"formula_full": "Pb4 Se8 O20",
"formula_reduced": "PbSe2O5",
"formula_anonymous": "AB2C5",
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"spacegroup": 14
},
{
"id": "mp-1183509",
"created_at": "2022-09-04T14:48:06.005066Z",
"structure_string": "Ca3 Pm1\n1.0\n0.000000 4.270252 4.270252\n4.270252 0.000000 4.270252\n4.270252 4.270252 0.000000\nCa Pm\n3 1\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pm\n",
"nsites": 4,
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"elements": [
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"density": 2.8280545512835453,
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"volume": 155.7365357718045,
"volume_molar": 23.446683497314552,
"formula_full": "Ca3 Pm1",
"formula_reduced": "Ca3Pm",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:38:29.281000Z",
"spacegroup": 225
},
{
"id": "mp-1246667",
"created_at": "2022-09-04T14:48:09.861556Z",
"structure_string": "Mn4 Co2 N4\n1.0\n4.678299 -0.610871 0.000000\n-3.138116 5.070410 0.000000\n0.000000 0.000000 5.035962\nMn Co N\n4 2 4\ndirect\n0.343359 0.095713 0.845770 Mn\n0.656641 0.752354 0.845770 Mn\n0.656641 0.904287 0.345770 Mn\n0.343359 0.247646 0.345770 Mn\n0.000000 0.681618 0.549972 Co\n0.000000 0.318382 0.049972 Co\n0.539125 0.112794 0.176044 N\n0.460875 0.573668 0.176044 N\n0.460875 0.887206 0.676044 N\n0.539125 0.426332 0.676044 N\n",
"nsites": 10,
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"elements": [
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"N"
],
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"density": 5.953021082352002,
"density_atomic": 0.09107164379339783,
"volume": 109.80366207823893,
"volume_molar": 6.612531089986291,
"formula_full": "Mn4 Co2 N4",
"formula_reduced": "Mn2CoN2",
"formula_anonymous": "AB2C2",
"energy": -84.78446842,
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"spacegroup": 36
},
{
"id": "mp-1218461",
"created_at": "2022-09-04T14:48:06.491533Z",
"structure_string": "Sr3 Fe1 Ru1 O7\n1.0\n-1.947869 1.947869 10.602406\n1.947869 -1.947869 10.602406\n1.947869 1.947869 -10.602406\nSr Fe Ru O\n3 1 1 7\ndirect\n0.688967 0.688967 0.000000 Sr\n0.317033 0.317033 0.000000 Sr\n0.488976 0.488976 0.000000 Sr\n0.897682 0.897682 0.000000 Fe\n0.096959 0.096959 0.000000 Ru\n0.905299 0.405299 0.500000 O\n0.405299 0.905299 0.500000 O\n0.098756 0.598756 0.500000 O\n0.598756 0.098756 0.500000 O\n0.802987 0.802987 0.000000 O\n0.195206 0.195206 0.000000 O\n0.004080 0.004080 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Fe-O-Ru-Sr",
"density": 5.487691259148545,
"density_atomic": 0.07457569890208654,
"volume": 160.91032570482895,
"volume_molar": 8.075205259432717,
"formula_full": "Sr3 Fe1 Ru1 O7",
"formula_reduced": "Sr3FeRuO7",
"formula_anonymous": "ABC3D7",
"energy": -86.32026238,
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"updated_at": "2021-11-28T01:38:29.286000Z",
"spacegroup": 107
},
{
"id": "mp-1192554",
"created_at": "2022-09-04T14:47:59.647310Z",
"structure_string": "Cs8 Cd4 Br16\n1.0\n0.000000 -8.208784 0.000000\n-10.473083 0.000000 0.000000\n0.000000 0.000000 -14.413665\nCs Cd Br\n8 4 16\ndirect\n0.750000 0.376356 0.592551 Cs\n0.750000 0.876356 0.907449 Cs\n0.250000 0.623644 0.407449 Cs\n0.250000 0.123644 0.092551 Cs\n0.750000 0.516865 0.175231 Cs\n0.750000 0.016865 0.324769 Cs\n0.250000 0.483135 0.824769 Cs\n0.250000 0.983135 0.675231 Cs\n0.750000 0.276185 0.923236 Cd\n0.750000 0.776185 0.576764 Cd\n0.250000 0.723815 0.076764 Cd\n0.250000 0.223815 0.423236 Cd\n0.750000 0.526548 0.913251 Br\n0.750000 0.026548 0.586749 Br\n0.250000 0.473452 0.086749 Br\n0.250000 0.973452 0.413251 Br\n0.750000 0.180268 0.093000 Br\n0.750000 0.680268 0.407000 Br\n0.250000 0.819732 0.907000 Br\n0.250000 0.319732 0.593000 Br\n0.010093 0.178400 0.843687 Br\n0.489907 0.678400 0.656313 Br\n0.510092 0.821600 0.156313 Br\n0.989908 0.321600 0.343687 Br\n0.989908 0.821600 0.156313 Br\n0.510092 0.321600 0.343687 Br\n0.489907 0.178400 0.843687 Br\n0.010093 0.678400 0.656313 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Cd",
"Br"
],
"chemical_system": "Br-Cd-Cs",
"density": 3.7405532888959856,
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"volume": 1239.1611742081777,
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"formula_full": "Cs8 Cd4 Br16",
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"formula_anonymous": "AB2C4",
"energy": -85.75889343,
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"updated_at": "2021-11-28T01:38:29.287000Z",
"spacegroup": 62
},
{
"id": "mp-850207",
"created_at": "2022-09-04T14:47:59.881169Z",
"structure_string": "Mn8 O14 F2\n1.0\n4.478226 -0.005956 -4.980840\n0.000000 5.508488 0.006416\n4.478226 0.005956 4.980840\nMn O F\n8 14 2\ndirect\n0.372865 0.352239 0.116881 Mn\n0.116540 0.669857 0.376073 Mn\n0.133119 0.852239 0.877135 Mn\n0.873927 0.169857 0.133460 Mn\n0.382556 0.130519 0.632332 Mn\n0.623822 0.855528 0.371278 Mn\n0.617668 0.630519 0.867444 Mn\n0.878722 0.355528 0.626178 Mn\n0.153164 0.114502 0.077350 O\n0.172650 0.614502 0.096836 O\n0.575200 0.607591 0.150779 O\n0.080128 0.614887 0.657277 O\n0.346476 0.889148 0.425511 O\n0.099221 0.107591 0.674800 O\n0.592723 0.114887 0.169872 O\n0.410060 0.885316 0.832404 O\n0.658885 0.106505 0.579138 O\n0.898275 0.895566 0.320253 O\n0.417596 0.385316 0.839940 O\n0.670862 0.606505 0.591115 O\n0.929747 0.395566 0.351725 O\n0.824489 0.389148 0.903524 O\n0.333433 0.378342 0.412129 F\n0.837871 0.878342 0.916567 F\n",
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"formula_full": "Mn8 O14 F2",
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"spacegroup": 9
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{
"id": "mp-8152",
"created_at": "2022-09-04T14:48:00.007969Z",
"structure_string": "Li2 Ce1 As2\n1.0\n2.139064 -3.704968 0.000000\n2.139064 3.704968 0.000000\n0.000000 0.000000 6.847995\nLi Ce As\n2 1 2\ndirect\n0.666667 0.333333 0.376177 Li\n0.333333 0.666667 0.623823 Li\n0.000000 0.000000 0.000000 Ce\n0.666667 0.333333 0.768129 As\n0.333333 0.666667 0.231871 As\n",
"nsites": 5,
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"volume": 108.54296237202588,
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"formula_full": "Li2 Ce1 As2",
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{
"id": "mp-774701",
"created_at": "2022-09-04T14:48:09.173106Z",
"structure_string": "Li4 Cr3 Co2 Sn3 O16\n1.0\n6.102336 0.012780 -0.001529\n-3.040149 5.259843 0.007984\n-0.002197 0.012827 9.678163\nLi Cr Co Sn O\n4 3 2 3 16\ndirect\n0.347725 0.674369 0.889878 Li\n0.966314 0.983439 0.992149 Li\n0.974072 0.989464 0.501187 Li\n0.676070 0.337188 0.398420 Li\n0.661320 0.830623 0.215936 Cr\n0.832851 0.663027 0.711122 Cr\n0.833192 0.176154 0.714374 Cr\n0.334046 0.663799 0.495156 Co\n0.672132 0.337357 0.987660 Co\n0.171258 0.831848 0.214160 Sn\n0.171724 0.338666 0.213344 Sn\n0.339019 0.170627 0.714182 Sn\n0.146167 0.826947 0.600076 O\n0.039957 0.518358 0.346245 O\n0.348131 0.674673 0.097643 O\n0.987995 0.993438 0.317611 O\n0.987938 0.994797 0.809890 O\n0.147668 0.321061 0.599139 O\n0.497633 0.963259 0.337450 O\n0.498323 0.530202 0.335854 O\n0.317957 0.158567 0.090329 O\n0.674763 0.834332 0.615587 O\n0.541020 0.494484 0.839208 O\n0.538614 0.044505 0.838088 O\n0.677988 0.339996 0.602835 O\n0.826134 0.673964 0.102688 O\n0.964223 0.482200 0.825148 O\n0.825768 0.152955 0.102481 O\n",
"nsites": 28,
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"volume_molar": 6.689278422024148,
"formula_full": "Li4 Cr3 Co2 Sn3 O16",
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"energy": -197.17183184,
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"spacegroup": 8
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{
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"created_at": "2022-09-04T14:48:04.382677Z",
"structure_string": "Re1 C1\n1.0\n0.000000 2.181278 2.181278\n2.181278 0.000000 2.181278\n2.181278 2.181278 0.000000\nRe C\n1 1\ndirect\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 C\n",
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{
"id": "mp-753684",
"created_at": "2022-09-04T14:48:06.473622Z",
"structure_string": "Li2 Fe2 Si4 O12\n1.0\n5.114684 0.000000 0.000000\n0.104176 7.857610 0.000000\n0.072163 3.716096 8.074541\nLi Fe Si O\n2 2 4 12\ndirect\n0.637217 0.870093 0.300992 Li\n0.136096 0.090723 0.714027 Li\n0.127223 0.063866 0.377701 Fe\n0.646962 0.091168 0.897447 Fe\n0.184405 0.497185 0.096049 Si\n0.146656 0.894796 0.105640 Si\n0.627679 0.927587 0.620256 Si\n0.687380 0.510902 0.886084 Si\n0.475412 0.456032 0.038541 O\n0.085674 0.317824 0.257530 O\n0.208408 0.676728 0.143790 O\n0.829964 0.937900 0.096882 O\n0.337130 0.025306 0.565677 O\n0.274160 0.930833 0.259154 O\n0.777174 0.027542 0.724869 O\n0.794350 0.952525 0.453732 O\n0.707187 0.343403 0.824481 O\n0.283578 0.033782 0.928422 O\n0.588419 0.703703 0.732853 O\n0.976428 0.549101 0.943375 O\n",
"nsites": 20,
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"volume": 324.5092797336183,
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"formula_full": "Li2 Fe2 Si4 O12",
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"formula_anonymous": "ABC2D6",
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -143.63020063,
"band_gap": 3.0559000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:38:29.303000Z",
"spacegroup": 1
},
{
"id": "mp-695366",
"created_at": "2022-09-04T14:48:06.011386Z",
"structure_string": "Na6 Li2 Mg8 Si24 O60\n1.0\n5.093627 -8.847073 0.000000\n5.093627 8.847073 0.000000\n0.000000 0.000000 14.740433\nNa Li Mg Si O\n6 2 8 24 60\ndirect\n0.000000 0.000000 0.967262 Na\n0.597174 0.290751 0.457456 Na\n0.709249 0.402826 0.957456 Na\n0.290751 0.597174 0.957456 Na\n0.402826 0.709249 0.457456 Na\n0.000000 0.000000 0.467262 Na\n0.500000 0.000000 0.245820 Li\n0.000000 0.500000 0.745820 Li\n0.500000 0.500000 0.246893 Mg\n0.500000 0.000000 0.752183 Mg\n0.687742 0.333896 0.735806 Mg\n0.666104 0.312258 0.235806 Mg\n0.000000 0.500000 0.252183 Mg\n0.312258 0.666104 0.735806 Mg\n0.333896 0.687742 0.235806 Mg\n0.500000 0.500000 0.746893 Mg\n0.366236 0.111525 0.892994 Si\n0.363899 0.099540 0.092499 Si\n0.127374 0.106457 0.677439 Si\n0.259222 0.191267 0.313989 Si\n0.900460 0.636101 0.592499 Si\n0.888475 0.633764 0.392994 Si\n0.808733 0.740778 0.813989 Si\n0.893543 0.872626 0.177439 Si\n0.881417 0.244234 0.888164 Si\n0.884806 0.243562 0.099453 Si\n0.243562 0.884806 0.599453 Si\n0.244234 0.881417 0.388164 Si\n0.756438 0.115194 0.599453 Si\n0.755766 0.118583 0.388164 Si\n0.115194 0.756438 0.099453 Si\n0.118583 0.755766 0.888164 Si\n0.191267 0.259222 0.813989 Si\n0.106457 0.127374 0.177439 Si\n0.099540 0.363899 0.592499 Si\n0.111525 0.366236 0.392994 Si\n0.872626 0.893543 0.677439 Si\n0.740778 0.808733 0.313989 Si\n0.633764 0.888475 0.892994 Si\n0.636101 0.900460 0.092499 Si\n0.236957 0.163085 0.886953 O\n0.221362 0.135723 0.094283 O\n0.222712 0.025575 0.637560 O\n0.221869 0.023386 0.354166 O\n0.489523 0.350374 0.577303 O\n0.512814 0.349386 0.666981 O\n0.437699 0.317746 0.317661 O\n0.447889 0.165642 0.993094 O\n0.480792 0.156108 0.174174 O\n0.495213 0.174153 0.815653 O\n0.682254 0.562301 0.817661 O\n0.650614 0.487186 0.166981 O\n0.864277 0.778638 0.594283 O\n0.836915 0.763043 0.386953 O\n0.649626 0.510477 0.077303 O\n0.834358 0.552111 0.493094 O\n0.976614 0.778131 0.854166 O\n0.974425 0.777288 0.137560 O\n0.843892 0.519208 0.674174 O\n0.825847 0.504787 0.315653 O\n0.651025 0.143870 0.667758 O\n0.646970 0.156464 0.329701 O\n0.085109 0.725676 0.589252 O\n0.073908 0.730046 0.387646 O\n0.690903 0.076157 0.493934 O\n0.843536 0.353030 0.829701 O\n0.856130 0.348975 0.167758 O\n0.923843 0.309097 0.993934 O\n0.269954 0.926092 0.887646 O\n0.274324 0.914891 0.089252 O\n0.730046 0.073908 0.887646 O\n0.725676 0.085109 0.089252 O\n0.076157 0.690903 0.993934 O\n0.156464 0.646970 0.829701 O\n0.143870 0.651025 0.167758 O\n0.309097 0.923843 0.493934 O\n0.914891 0.274324 0.589252 O\n0.926092 0.269954 0.387646 O\n0.348975 0.856130 0.667758 O\n0.353030 0.843536 0.329701 O\n0.156108 0.480792 0.674174 O\n0.174153 0.495213 0.315653 O\n0.023386 0.221869 0.854166 O\n0.025575 0.222712 0.137560 O\n0.165642 0.447889 0.493094 O\n0.350374 0.489523 0.077303 O\n0.135723 0.221362 0.594283 O\n0.163085 0.236957 0.386953 O\n0.317746 0.437699 0.817661 O\n0.349386 0.512814 0.166981 O\n0.519208 0.843892 0.174174 O\n0.504787 0.825847 0.815653 O\n0.552111 0.834358 0.993094 O\n0.487186 0.650614 0.666981 O\n0.562301 0.682254 0.317661 O\n0.510477 0.649626 0.577303 O\n0.777288 0.974425 0.637560 O\n0.778131 0.976614 0.354166 O\n0.763043 0.836915 0.886953 O\n0.778638 0.864277 0.094283 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Na",
"Li",
"Mg",
"Si",
"O"
],
"chemical_system": "Li-Mg-Na-O-Si",
"density": 2.475186741589693,
"density_atomic": 0.07527192338819573,
"volume": 1328.5166035186257,
"volume_molar": 8.000513988386276,
"formula_full": "Na6 Li2 Mg8 Si24 O60",
"formula_reduced": "Na3LiMg4(Si2O5)6",
"formula_anonymous": "AB3C4D12E30",
"energy": -695.8325852199999,
"energy_per_atom": -6.9583258522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -686.17258522,
"band_gap": 0.0883000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9585484,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.308000Z",
"spacegroup": 37
}
]
}