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{
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"results": [
{
"id": "mp-1209165",
"created_at": "2022-09-04T14:46:25.790846Z",
"structure_string": "Sb2 C4 N4 F10\n1.0\n3.542802 -8.346031 0.000000\n3.542802 8.346031 0.000000\n0.000000 0.000000 6.866785\nSb C N F\n2 4 4 10\ndirect\n0.868011 0.131989 0.250000 Sb\n0.131989 0.868011 0.750000 Sb\n0.581666 0.418334 0.250000 C\n0.418334 0.581666 0.750000 C\n0.663430 0.336570 0.250000 C\n0.336570 0.663430 0.750000 C\n0.732909 0.267091 0.250000 N\n0.267091 0.732909 0.750000 N\n0.511673 0.488327 0.250000 N\n0.488327 0.511673 0.750000 N\n0.054727 0.341917 0.434220 F\n0.945273 0.658083 0.934220 F\n0.658083 0.945273 0.065780 F\n0.341917 0.054727 0.565780 F\n0.034004 0.323103 0.045068 F\n0.965996 0.676897 0.545068 F\n0.676897 0.965996 0.454932 F\n0.323103 0.034004 0.954932 F\n0.980847 0.019153 0.250000 F\n0.019153 0.980847 0.750000 F\n",
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{
"id": "mp-757952",
"created_at": "2022-09-04T14:46:25.795741Z",
"structure_string": "Li2 Co4 C6 O18\n1.0\n7.399892 0.000000 0.000000\n-2.358859 7.168334 0.000000\n-2.363179 -3.538108 6.286032\nLi Co C O\n2 4 6 18\ndirect\n0.639400 0.104372 0.361777 Li\n0.168012 0.427503 0.725414 Li\n0.958345 0.829776 0.456244 Co\n0.841643 0.466631 0.962943 Co\n0.570866 0.553672 0.574952 Co\n0.466472 0.963770 0.840434 Co\n0.830698 0.066214 0.741571 C\n0.766283 0.844772 0.083345 C\n0.618097 0.414666 0.204000 C\n0.391049 0.193816 0.604174 C\n0.204246 0.604822 0.419233 C\n0.077083 0.760605 0.824500 C\n0.890480 0.053019 0.591566 O\n0.944306 0.930085 0.255588 O\n0.940658 0.240462 0.916901 O\n0.607579 0.297909 0.022825 O\n0.922205 0.725188 0.652918 O\n0.666406 0.614511 0.259455 O\n0.578998 0.334244 0.318463 O\n0.583983 0.235681 0.625672 O\n0.647571 0.941718 0.081442 O\n0.711421 0.673207 0.916018 O\n0.655479 0.910272 0.701990 O\n0.281893 0.023558 0.612849 O\n0.315823 0.319617 0.582115 O\n0.308319 0.537522 0.336752 O\n0.254821 0.658043 0.619366 O\n0.039705 0.625495 0.309169 O\n0.249783 0.943630 0.938564 O\n0.057971 0.612229 0.875665 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-Co-Li-O",
"density": 3.036144413405268,
"density_atomic": 0.08997069044114822,
"volume": 333.4419226183848,
"volume_molar": 6.693447310976471,
"formula_full": "Li2 Co4 C6 O18",
"formula_reduced": "LiCo2(CO3)3",
"formula_anonymous": "AB2C3D9",
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"spacegroup": 1
},
{
"id": "mp-510293",
"created_at": "2022-09-04T14:46:25.855998Z",
"structure_string": "Pb6 Se2 O10\n1.0\n5.388227 -5.556166 0.000000\n5.388227 5.556166 0.000000\n0.000000 0.000000 5.898421\nPb Se O\n6 2 10\ndirect\n0.113633 0.886367 0.184469 Pb\n0.886367 0.113633 0.684469 Pb\n0.644280 0.859260 0.187747 Pb\n0.355720 0.140740 0.687747 Pb\n0.140740 0.355720 0.187747 Pb\n0.859260 0.644280 0.687747 Pb\n0.628990 0.371010 0.141576 Se\n0.371010 0.628990 0.641576 Se\n0.868996 0.863719 0.951279 O\n0.131004 0.136281 0.451279 O\n0.136281 0.131004 0.951279 O\n0.863719 0.868996 0.451279 O\n0.775937 0.224063 0.230987 O\n0.224063 0.775937 0.730987 O\n0.441286 0.302519 0.283958 O\n0.558714 0.697481 0.783958 O\n0.697481 0.558714 0.283958 O\n0.302519 0.441286 0.783958 O\n",
"nsites": 18,
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],
"chemical_system": "O-Pb-Se",
"density": 7.340013468822858,
"density_atomic": 0.05096659805029016,
"volume": 353.17248332405666,
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"formula_full": "Pb6 Se2 O10",
"formula_reduced": "Pb3SeO5",
"formula_anonymous": "AB3C5",
"energy": -105.3593592,
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"spacegroup": 36
},
{
"id": "mp-1284492",
"created_at": "2022-09-04T14:46:25.862283Z",
"structure_string": "Fe4 P4 H20 C4 O16\n1.0\n4.845349 -0.060945 0.003514\n-0.066809 5.813161 9.050504\n0.078920 -5.811354 9.049529\nFe P H C O\n4 4 20 4 16\ndirect\n0.722270 0.762321 0.262314 Fe\n0.223528 0.487190 0.486529 Fe\n0.716657 0.263627 0.763649 Fe\n0.217586 0.987495 0.986471 Fe\n0.653685 0.092091 0.096507 P\n0.661125 0.594161 0.595207 P\n0.158296 0.655201 0.155158 P\n0.152473 0.156409 0.655314 P\n0.861715 0.549154 0.049890 H\n0.856212 0.048271 0.550605 H\n0.360852 0.698536 0.701211 H\n0.356476 0.200987 0.200295 H\n0.137005 0.281880 0.919409 H\n0.140828 0.781062 0.417737 H\n0.661246 0.469179 0.335507 H\n0.653408 0.969437 0.833899 H\n0.642040 0.833204 0.967449 H\n0.646608 0.333173 0.468701 H\n0.161856 0.413583 0.782337 H\n0.159432 0.913262 0.280418 H\n0.172542 0.456192 0.107282 H\n0.167743 0.955900 0.609578 H\n0.671800 0.642357 0.794543 H\n0.667729 0.144144 0.293216 H\n0.673411 0.295935 0.137297 H\n0.675620 0.795431 0.639889 H\n0.177217 0.609949 0.953602 H\n0.173069 0.109226 0.455538 H\n0.585546 0.692088 0.692134 C\n0.580829 0.193183 0.190786 C\n0.086061 0.558463 0.056820 C\n0.080215 0.057919 0.558485 C\n0.028151 0.355666 0.853333 O\n0.028060 0.852839 0.351591 O\n0.531620 0.397914 0.396806 O\n0.526058 0.897405 0.895819 O\n0.470113 0.669514 0.164537 O\n0.464353 0.168332 0.665909 O\n0.973246 0.586110 0.580442 O\n0.965930 0.083915 0.082061 O\n0.509812 0.159840 0.953997 O\n0.515159 0.663263 0.453953 O\n0.014533 0.797379 0.084278 O\n0.013184 0.298966 0.582001 O\n0.009093 0.582031 0.297853 O\n0.000765 0.086099 0.798273 O\n0.515920 0.450246 0.669345 O\n0.505719 0.949474 0.172028 O\n",
"nsites": 48,
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"elements": [
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"H",
"C",
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],
"chemical_system": "C-Fe-H-O-P",
"density": 2.187727501972042,
"density_atomic": 0.09418042839917347,
"volume": 509.66003038929955,
"volume_molar": 6.394259255729666,
"formula_full": "Fe4 P4 H20 C4 O16",
"formula_reduced": "FePH5CO4",
"formula_anonymous": "ABCD4E5",
"energy": -303.10104112000005,
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"updated_at": "2021-11-28T01:37:37.287000Z",
"spacegroup": 7
},
{
"id": "mp-505517",
"created_at": "2022-09-04T14:46:25.865942Z",
"structure_string": "Ba1 Nb4 O6\n1.0\n4.242957 0.000000 0.000000\n0.000000 4.242957 0.000000\n0.000000 0.000000 8.301189\nBa Nb O\n1 4 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.253557 Nb\n0.500000 0.500000 0.746443 Nb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.243110 O\n0.000000 0.500000 0.243110 O\n0.500000 0.000000 0.756890 O\n0.000000 0.500000 0.756890 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 6.721872032921708,
"density_atomic": 0.07360632286713732,
"volume": 149.44368325334617,
"volume_molar": 8.181553602222776,
"formula_full": "Ba1 Nb4 O6",
"formula_reduced": "BaNb4O6",
"formula_anonymous": "AB4C6",
"energy": -102.0219888,
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"spacegroup": 123
},
{
"id": "mp-1042444",
"created_at": "2022-09-04T14:46:25.783674Z",
"structure_string": "Mg4 Sb6 O16\n1.0\n3.267495 -5.659467 0.000000\n3.267495 5.659467 0.000000\n0.000000 0.000000 9.625322\nMg Sb O\n4 6 16\ndirect\n0.666667 0.333333 0.029424 Mg\n0.333333 0.666667 0.529424 Mg\n0.666667 0.333333 0.404683 Mg\n0.333333 0.666667 0.904683 Mg\n0.669646 0.834823 0.242235 Sb\n0.834823 0.165177 0.742235 Sb\n0.165177 0.330354 0.242235 Sb\n0.834823 0.669646 0.742235 Sb\n0.330354 0.165177 0.742235 Sb\n0.165177 0.834823 0.242235 Sb\n0.830252 0.169748 0.146084 O\n0.660504 0.830252 0.646084 O\n0.169748 0.339496 0.646084 O\n0.830252 0.660504 0.146084 O\n0.339496 0.169748 0.146084 O\n0.169748 0.830252 0.646084 O\n0.517725 0.482275 0.876464 O\n0.035450 0.517725 0.376464 O\n0.482275 0.964550 0.376464 O\n0.517725 0.035450 0.876464 O\n0.000000 0.000000 0.348201 O\n0.000000 0.000000 0.848201 O\n0.333333 0.666667 0.116848 O\n0.964550 0.482275 0.876464 O\n0.482275 0.517725 0.376464 O\n0.666667 0.333333 0.616848 O\n",
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{
"id": "mp-22020",
"created_at": "2022-09-04T14:46:25.787391Z",
"structure_string": "Ca4 Ni2 Os2 O12\n1.0\n5.407796 0.001130 -0.023733\n0.001168 5.615239 -0.001558\n-0.005810 -0.002141 7.708750\nCa Ni Os O\n4 2 2 12\ndirect\n0.985302 0.058858 0.251363 Ca\n0.514754 0.559046 0.248816 Ca\n0.014697 0.941141 0.748638 Ca\n0.485245 0.440955 0.751183 Ca\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.499999 0.999999 0.500000 Os\n0.999999 0.500001 0.999999 Os\n0.686303 0.288692 0.448715 O\n0.813743 0.788600 0.051263 O\n0.313697 0.711307 0.551285 O\n0.186256 0.211401 0.948736 O\n0.208364 0.192338 0.548228 O\n0.291474 0.692242 0.951810 O\n0.791635 0.807661 0.451772 O\n0.708525 0.307759 0.048189 O\n0.095662 0.469520 0.241397 O\n0.404188 0.969493 0.258413 O\n0.595812 0.030507 0.741587 O\n0.904338 0.530480 0.758603 O\n",
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"formula_full": "Ca4 Ni2 Os2 O12",
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{
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"created_at": "2022-09-04T14:46:25.788417Z",
"structure_string": "K2 Ag1 Mo1 F6\n1.0\n6.333112 0.000011 0.000008\n3.166566 5.484630 0.000008\n3.166566 1.828217 5.170956\nK Ag Mo F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n0.231348 0.768651 0.231349 F\n0.768652 0.768652 0.231349 F\n0.768652 0.231349 0.768651 F\n0.768651 0.231348 0.231349 F\n0.231349 0.768652 0.768652 F\n0.231348 0.231348 0.768651 F\n",
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{
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"structure_string": "Mn10 Cu1 N8\n1.0\n7.689579 -0.067411 0.154572\n1.101699 3.899200 0.000000\n1.688687 -0.477130 6.327598\nMn Cu N\n10 1 8\ndirect\n0.421625 0.789187 0.827304 Mn\n0.578375 0.210813 0.172696 Mn\n0.079030 0.960485 0.768720 Mn\n0.920970 0.039515 0.231280 Mn\n0.649435 0.675283 0.431121 Mn\n0.350565 0.324717 0.568879 Mn\n0.808845 0.595577 0.961340 Mn\n0.191155 0.404423 0.038660 Mn\n0.304343 0.847828 0.285402 Mn\n0.695657 0.152172 0.714598 Mn\n0.000000 0.500000 0.500000 Cu\n0.190835 0.904582 0.047680 N\n0.809165 0.095418 0.952320 N\n0.353394 0.823303 0.569438 N\n0.646606 0.176697 0.430562 N\n0.686793 0.656603 0.728579 N\n0.313207 0.343397 0.271421 N\n0.906779 0.546610 0.230141 N\n0.093221 0.453390 0.769859 N\n",
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{
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"structure_string": "Al6 Co6 Si8\n1.0\n-4.051910 4.051910 4.051910\n4.051910 -4.051910 4.051910\n4.051910 4.051910 -4.051910\nAl Co Si\n6 6 8\ndirect\n0.500000 0.750000 0.250000 Al\n0.500000 0.250000 0.750000 Al\n0.250000 0.500000 0.750000 Al\n0.750000 0.500000 0.250000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.000000 0.334873 0.334873 Co\n0.000000 0.665127 0.665127 Co\n0.334873 0.000000 0.334873 Co\n0.665127 0.000000 0.665127 Co\n0.334873 0.334873 0.000000 Co\n0.665127 0.665127 0.000000 Co\n0.324351 0.324351 0.324351 Si\n0.675649 0.675649 0.675649 Si\n0.000000 0.000000 0.675649 Si\n0.000000 0.675649 0.000000 Si\n0.000000 0.000000 0.324351 Si\n0.000000 0.324351 0.000000 Si\n0.675649 0.000000 0.000000 Si\n0.324351 0.000000 0.000000 Si\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Co",
"Si"
],
"chemical_system": "Al-Co-Si",
"density": 4.618943212239085,
"density_atomic": 0.07516066834168467,
"volume": 266.09662262553155,
"volume_molar": 8.012356586057757,
"formula_full": "Al6 Co6 Si8",
"formula_reduced": "Al3Co3Si4",
"formula_anonymous": "A3B3C4",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.65052917,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.614000Z",
"spacegroup": 229
},
{
"id": "mp-863763",
"created_at": "2022-09-04T14:46:25.800230Z",
"structure_string": "K2 Y4 Cu4 Se9\n1.0\n2.061561 7.179185 0.000000\n-2.061561 7.179185 0.000000\n0.000000 5.497822 15.616788\nK Y Cu Se\n2 4 4 9\ndirect\n0.032693 0.032693 0.731047 K\n0.967307 0.967307 0.268953 K\n0.231908 0.231908 0.896957 Y\n0.344879 0.344879 0.555890 Y\n0.655121 0.655121 0.444110 Y\n0.768092 0.768092 0.103043 Y\n0.425215 0.425215 0.970911 Cu\n0.760016 0.760016 0.728617 Cu\n0.239984 0.239984 0.271383 Cu\n0.574785 0.574785 0.029089 Cu\n0.865401 0.865401 0.921961 Se\n0.607108 0.607108 0.870435 Se\n0.355609 0.355609 0.722642 Se\n0.698147 0.698147 0.604792 Se\n0.000000 0.000000 0.500000 Se\n0.301853 0.301853 0.395208 Se\n0.644391 0.644391 0.277358 Se\n0.392892 0.392892 0.129565 Se\n0.134599 0.134599 0.078039 Se\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"Y",
"Cu",
"Se"
],
"chemical_system": "Cu-K-Se-Y",
"density": 5.024157426922772,
"density_atomic": 0.041101772965808345,
"volume": 462.2671634093663,
"volume_molar": 14.65177856198487,
"formula_full": "K2 Y4 Cu4 Se9",
"formula_reduced": "K2Y4Cu4Se9",
"formula_anonymous": "A2B4C4D9",
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"energy_per_atom": -5.507698185263158,
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"formation_energy": null,
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"energy_uncorrected": -100.39826552,
"band_gap": 0.7081000000000004,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:37:34.569000Z",
"spacegroup": 12
},
{
"id": "mp-1206961",
"created_at": "2022-09-04T14:46:25.800527Z",
"structure_string": "Yb1 Zn2 Si2\n1.0\n-2.107744 2.107744 5.054076\n2.107744 -2.107744 5.054076\n2.107744 2.107744 -5.054076\nYb Zn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.384515 0.384515 0.000000 Si\n0.615485 0.615485 0.000000 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Zn",
"Si"
],
"chemical_system": "Si-Yb-Zn",
"density": 6.6565484695751325,
"density_atomic": 0.055671448513032455,
"volume": 89.81264424670971,
"volume_molar": 10.817287713629803,
"formula_full": "Yb1 Zn2 Si2",
"formula_reduced": "Yb(ZnSi)2",
"formula_anonymous": "AB2C2",
"energy": -16.46724713,
"energy_per_atom": -3.293449426,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -16.60924713,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 8.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.111000Z",
"spacegroup": 139
}
]
}