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{
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"results": [
{
"id": "mp-1182561",
"created_at": "2022-09-04T14:39:27.726249Z",
"structure_string": "Ca3 Si6 O22\n1.0\n7.333960 0.000000 0.000000\n1.960038 7.230255 0.000000\n1.098704 3.556339 9.287301\nCa Si O\n3 6 22\ndirect\n0.464169 0.330316 0.163633 Ca\n0.535190 0.719989 0.859217 Ca\n0.552946 0.174241 0.853249 Ca\n0.842316 0.946064 0.145224 Si\n0.117934 0.101520 0.878278 Si\n0.155025 0.506297 0.890849 Si\n0.866279 0.517110 0.148050 Si\n0.825982 0.128636 0.377392 Si\n0.930023 0.937999 0.706262 Si\n0.016378 0.994810 0.029151 O\n0.893483 0.973447 0.290462 O\n0.002107 0.103389 0.745737 O\n0.642101 0.091765 0.078335 O\n0.339272 0.995216 0.876460 O\n0.095441 0.338898 0.847797 O\n0.841236 0.713858 0.188200 O\n0.066260 0.498944 0.049991 O\n0.084818 0.722757 0.765206 O\n0.916986 0.322652 0.296691 O\n0.384021 0.460198 0.904039 O\n0.683867 0.522771 0.066779 O\n0.930167 0.009045 0.532411 O\n0.597537 0.193816 0.380922 O\n0.724801 0.925734 0.779060 O\n0.459692 0.455484 0.485652 O\n0.404154 0.877054 0.463456 O\n0.280926 0.557431 0.295548 O\n0.312720 0.974109 0.352968 O\n0.830251 0.553021 0.562383 O\n0.293636 0.490802 0.436549 O\n0.719181 0.527429 0.665645 O\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 2.1604541767615255,
"density_atomic": 0.06294772244526572,
"volume": 492.4721466603515,
"volume_molar": 9.566892217961291,
"formula_full": "Ca3 Si6 O22",
"formula_reduced": "Ca3(Si3O11)2",
"formula_anonymous": "A3B6C22",
"energy": -215.00339746,
"energy_per_atom": -6.935593466451613,
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"energy_uncorrected": -215.00339746,
"band_gap": 0.8393,
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"is_magnetic": true,
"total_magnetization": 3.999094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.828000Z",
"spacegroup": 1
},
{
"id": "mp-757675",
"created_at": "2022-09-04T14:39:27.728327Z",
"structure_string": "Li16 Mn16 P16 O64\n1.0\n5.144118 0.000000 0.000000\n0.000000 13.879219 0.000000\n0.000000 0.105246 18.284570\nLi Mn P O\n16 16 16 64\ndirect\n0.774656 0.147678 0.939549 Li\n0.218284 0.170822 0.724530 Li\n0.842507 0.259460 0.632391 Li\n0.709341 0.263757 0.113157 Li\n0.209341 0.236243 0.386843 Li\n0.342507 0.240540 0.867609 Li\n0.718284 0.329178 0.775470 Li\n0.274656 0.352322 0.560451 Li\n0.725344 0.647678 0.439549 Li\n0.281716 0.670822 0.224530 Li\n0.657493 0.759460 0.132391 Li\n0.790659 0.763757 0.613157 Li\n0.290659 0.736243 0.886843 Li\n0.157493 0.740540 0.367609 Li\n0.781716 0.829178 0.275470 Li\n0.225344 0.852322 0.060451 Li\n0.757915 0.000714 0.118945 Mn\n0.245220 0.001808 0.371524 Mn\n0.264572 0.114516 0.195350 Mn\n0.703082 0.115765 0.454448 Mn\n0.203082 0.384235 0.045552 Mn\n0.764572 0.385484 0.304650 Mn\n0.745220 0.498192 0.128476 Mn\n0.257915 0.499286 0.381055 Mn\n0.742085 0.500714 0.618945 Mn\n0.254780 0.501808 0.871524 Mn\n0.235428 0.614516 0.695350 Mn\n0.796918 0.615765 0.954448 Mn\n0.296918 0.884235 0.545552 Mn\n0.735428 0.885484 0.804650 Mn\n0.754780 0.998192 0.628476 Mn\n0.242085 0.999286 0.881055 Mn\n0.756791 0.115631 0.785446 P\n0.217073 0.121208 0.541977 P\n0.297162 0.132657 0.035865 P\n0.749587 0.134543 0.290007 P\n0.249587 0.365457 0.209993 P\n0.797162 0.367343 0.464135 P\n0.717073 0.378792 0.958023 P\n0.256791 0.384369 0.714554 P\n0.743209 0.615631 0.285446 P\n0.282927 0.621208 0.041977 P\n0.202838 0.632657 0.535865 P\n0.750413 0.634543 0.790007 P\n0.250413 0.865457 0.709993 P\n0.702838 0.867343 0.964135 P\n0.782927 0.878792 0.458023 P\n0.243209 0.884369 0.214554 P\n0.601526 0.027041 0.814301 O\n0.397345 0.042503 0.575255 O\n0.094764 0.060135 0.066536 O\n0.928823 0.083922 0.544705 O\n0.397110 0.102727 0.958202 O\n0.865013 0.102213 0.706271 O\n0.864326 0.089869 0.218722 O\n0.465610 0.098097 0.302359 O\n0.921284 0.103133 0.356884 O\n0.996426 0.132226 0.837073 O\n0.290871 0.131458 0.458680 O\n0.535817 0.134811 0.090770 O\n0.560395 0.200595 0.783308 O\n0.229735 0.216601 0.582616 O\n0.180308 0.234648 0.031657 O\n0.748673 0.244153 0.286936 O\n0.248673 0.255847 0.213064 O\n0.680308 0.265352 0.468343 O\n0.729735 0.283399 0.917384 O\n0.060395 0.299405 0.716692 O\n0.035817 0.365189 0.409230 O\n0.790871 0.368542 0.041320 O\n0.496426 0.367774 0.662927 O\n0.421284 0.396867 0.143116 O\n0.965610 0.401903 0.197641 O\n0.365013 0.397787 0.793729 O\n0.364326 0.410131 0.281278 O\n0.897110 0.397273 0.541798 O\n0.428823 0.416078 0.955295 O\n0.594764 0.439865 0.433464 O\n0.897345 0.457497 0.924745 O\n0.101526 0.472959 0.685699 O\n0.898474 0.527041 0.314301 O\n0.102655 0.542503 0.075255 O\n0.405236 0.560135 0.566536 O\n0.571177 0.583922 0.044705 O\n0.102890 0.602727 0.458202 O\n0.635674 0.589869 0.718722 O\n0.634987 0.602213 0.206271 O\n0.034390 0.598097 0.802359 O\n0.578716 0.603133 0.856884 O\n0.503574 0.632226 0.337073 O\n0.209129 0.631458 0.958680 O\n0.964183 0.634811 0.590770 O\n0.939605 0.700595 0.283308 O\n0.270265 0.716601 0.082616 O\n0.319692 0.734648 0.531657 O\n0.751327 0.744153 0.786936 O\n0.251327 0.755847 0.713064 O\n0.819692 0.765352 0.968343 O\n0.770265 0.783399 0.417384 O\n0.439605 0.799405 0.216692 O\n0.464183 0.865189 0.909230 O\n0.709129 0.868542 0.541320 O\n0.003574 0.867774 0.162927 O\n0.078716 0.896867 0.643116 O\n0.534390 0.901903 0.697641 O\n0.135674 0.910131 0.781278 O\n0.134987 0.897787 0.293729 O\n0.602890 0.897273 0.041798 O\n0.071177 0.916078 0.455295 O\n0.905236 0.939865 0.933464 O\n0.602655 0.957497 0.424745 O\n0.398474 0.972959 0.185699 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.1922289205889527,
"density_atomic": 0.08579407978967546,
"volume": 1305.4513816637286,
"volume_molar": 7.0192964068888015,
"formula_full": "Li16 Mn16 P16 O64",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -866.10517725,
"energy_per_atom": -7.733081939732143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -795.44917725,
"band_gap": 3.3144,
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"is_magnetic": true,
"total_magnetization": 79.9993693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.416000Z",
"spacegroup": 14
},
{
"id": "mp-1267366",
"created_at": "2022-09-04T14:39:33.015352Z",
"structure_string": "Mg2 Co2 Si2 O10\n1.0\n3.512990 0.070594 -4.195108\n3.149873 -6.024490 0.020813\n0.167848 0.103959 -8.345951\nMg Co Si O\n2 2 2 10\ndirect\n0.386574 0.254750 0.739882 Mg\n0.611945 0.716672 0.251703 Mg\n0.499362 0.485485 0.995867 Co\n0.499142 0.985477 0.995589 Co\n0.551101 0.230906 0.317929 Si\n0.447067 0.740020 0.673508 Si\n0.523180 0.033849 0.229312 O\n0.690728 0.391868 0.139859 O\n0.472925 0.937990 0.762633 O\n0.307623 0.579500 0.852122 O\n0.897213 0.590956 0.337500 O\n0.126558 0.829769 0.676031 O\n0.101805 0.379482 0.654071 O\n0.872033 0.139813 0.314989 O\n0.456673 0.745402 0.094320 O\n0.542802 0.225188 0.896698 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Mg-O-Si",
"density": 3.6756241632965385,
"density_atomic": 0.09255716366649581,
"volume": 172.86614418794835,
"volume_molar": 6.506401580864257,
"formula_full": "Mg2 Co2 Si2 O10",
"formula_reduced": "MgCoSiO5",
"formula_anonymous": "ABCD5",
"energy": -114.7082563,
"energy_per_atom": -7.16926601875,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:34:24.377000Z",
"spacegroup": 2
},
{
"id": "mp-1232439",
"created_at": "2022-09-04T14:39:33.018396Z",
"structure_string": "Li7 Mn5 O12\n1.0\n5.745272 -0.200481 -1.598286\n0.195926 5.807722 -1.474167\n0.117352 0.091003 6.541880\nLi Mn O\n7 5 12\ndirect\n0.166679 0.166686 0.666738 Li\n0.166668 0.666671 0.666708 Li\n0.666692 0.166688 0.666737 Li\n0.832550 0.327781 0.337036 Li\n0.500796 0.005552 0.996305 Li\n0.502049 0.490188 0.986604 Li\n0.831294 0.843126 0.346726 Li\n0.992290 0.490661 0.994402 Mn\n0.341009 0.842635 0.338871 Mn\n0.666681 0.666671 0.666689 Mn\n0.993530 0.998003 0.000575 Mn\n0.339779 0.335346 0.332729 Mn\n0.896539 0.895498 0.685690 O\n0.436787 0.437835 0.647593 O\n0.558126 0.083675 0.326025 O\n0.775117 0.249528 0.007265 O\n0.244606 0.268832 0.006200 O\n0.088747 0.064478 0.327101 O\n0.910441 0.433254 0.678373 O\n0.422878 0.900087 0.654902 O\n0.587406 0.611175 0.353044 O\n0.745913 0.722169 0.980268 O\n0.232934 0.754585 0.018979 O\n0.100489 0.578878 0.314440 O\n",
"nsites": 24,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.882049589835573,
"density_atomic": 0.10889008686442776,
"volume": 220.40573840188867,
"volume_molar": 5.530476587366295,
"formula_full": "Li7 Mn5 O12",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -169.84398193,
"energy_per_atom": -7.076832580416667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:24.318000Z",
"spacegroup": 2
},
{
"id": "mp-1234862",
"created_at": "2022-09-04T14:39:33.019236Z",
"structure_string": "Sm3 Mg1 Bi1 Ru4 O14\n1.0\n-5.308205 0.004253 -5.312192\n5.312226 -5.311944 0.000196\n-5.253302 -5.252970 -0.050897\nSm Mg Bi Ru O\n3 1 1 4 14\ndirect\n0.233207 0.354489 0.414123 Sm\n0.232538 0.878805 0.415154 Sm\n0.707413 0.354062 0.412913 Sm\n0.279980 0.640471 0.082564 Mg\n0.734620 0.366757 0.894760 Bi\n0.762584 0.881477 0.355409 Ru\n0.240763 0.883511 0.876390 Ru\n0.240801 0.357705 0.876456 Ru\n0.767791 0.884057 0.877089 Ru\n0.499032 0.249501 0.250052 O\n0.052852 0.526657 0.419663 O\n0.931891 0.966206 0.536178 O\n0.499055 0.532625 0.535866 O\n0.499191 0.966986 0.535849 O\n0.070559 0.535409 0.968917 O\n0.497176 0.963085 0.968719 O\n0.496605 0.534404 0.969265 O\n0.592901 0.796705 0.203157 O\n0.999729 0.199188 0.198562 O\n0.999775 0.800820 0.198571 O\n0.407776 0.204178 0.798565 O\n0.997254 0.794137 0.800542 O\n0.997577 0.203765 0.800124 O\n",
"nsites": 23,
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"elements": [
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"Mg",
"Bi",
"Ru",
"O"
],
"chemical_system": "Bi-Mg-O-Ru-Sm",
"density": 7.387883903025274,
"density_atomic": 0.07795682784748748,
"volume": 295.0350935904748,
"volume_molar": 7.724968968441796,
"formula_full": "Sm3 Mg1 Bi1 Ru4 O14",
"formula_reduced": "Sm3MgBi(Ru2O7)2",
"formula_anonymous": "ABC3D4E14",
"energy": -177.15459751999998,
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"energy_above_hull": null,
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"energy_uncorrected": -167.53659752,
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"updated_at": "2021-11-28T01:34:30.714000Z",
"spacegroup": 160
},
{
"id": "mp-568443",
"created_at": "2022-09-04T14:39:27.806849Z",
"structure_string": "Al4 V2 Cl16\n1.0\n4.075919 8.877933 0.000000\n-4.075919 8.877933 0.000000\n0.000000 7.294415 9.145336\nAl V Cl\n4 2 16\ndirect\n0.326871 0.841623 0.469739 Al\n0.158377 0.673129 0.030261 Al\n0.673129 0.158377 0.530261 Al\n0.841623 0.326871 0.969739 Al\n0.002102 0.997898 0.750000 V\n0.997898 0.002102 0.250000 V\n0.615924 0.692374 0.449243 Cl\n0.384076 0.307626 0.550757 Cl\n0.875632 0.829353 0.011616 Cl\n0.281216 0.842611 0.822483 Cl\n0.124368 0.170647 0.988384 Cl\n0.157389 0.718784 0.677517 Cl\n0.692374 0.615924 0.949243 Cl\n0.718784 0.157390 0.177517 Cl\n0.143096 0.695414 0.213715 Cl\n0.829353 0.875632 0.511616 Cl\n0.856904 0.304586 0.786285 Cl\n0.842610 0.281216 0.322483 Cl\n0.170647 0.124368 0.488384 Cl\n0.304586 0.856904 0.286285 Cl\n0.307626 0.384076 0.050757 Cl\n0.695414 0.143096 0.713715 Cl\n",
"nsites": 22,
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"elements": [
"Al",
"V",
"Cl"
],
"chemical_system": "Al-Cl-V",
"density": 1.949552752393784,
"density_atomic": 0.03323958639256525,
"volume": 661.8614245128144,
"volume_molar": 18.117375736501288,
"formula_full": "Al4 V2 Cl16",
"formula_reduced": "Al2VCl8",
"formula_anonymous": "AB2C8",
"energy": -103.8994076,
"energy_per_atom": -4.7227003454545455,
"energy_above_hull": null,
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"energy_uncorrected": -94.0754076,
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"updated_at": "2021-11-28T01:34:26.274000Z",
"spacegroup": 15
},
{
"id": "mp-684894",
"created_at": "2022-09-04T14:39:27.886873Z",
"structure_string": "Ce8 Fe8 As8 O7 F1\n1.0\n-3.976110 3.976110 8.940492\n3.976110 -3.976110 8.940492\n3.976110 3.976110 -8.940492\nCe Fe As O F\n8 8 8 7 1\ndirect\n0.334656 0.074073 0.260583 Ce\n0.319518 0.569482 0.750037 Ce\n0.813490 0.074073 0.739417 Ce\n0.819445 0.569482 0.249963 Ce\n0.430518 0.680482 0.249963 Ce\n0.430518 0.180555 0.750037 Ce\n0.925927 0.665344 0.739417 Ce\n0.925927 0.186510 0.260583 Ce\n0.750466 0.750466 0.000000 Fe\n0.750000 0.250000 0.500000 Fe\n0.003486 0.996514 0.500000 Fe\n0.003486 0.503486 0.006972 Fe\n0.250000 0.750000 0.500000 Fe\n0.249534 0.249534 0.000000 Fe\n0.496514 0.996514 0.993028 Fe\n0.496514 0.503486 0.500000 Fe\n0.657080 0.906722 0.249642 As\n0.657080 0.407438 0.750358 As\n0.093927 0.844856 0.249071 As\n0.093278 0.342920 0.750358 As\n0.155144 0.906073 0.750929 As\n0.155144 0.404215 0.249071 As\n0.595785 0.844856 0.750929 As\n0.592562 0.342920 0.249642 As\n0.247026 0.752974 0.000000 O\n0.247026 0.247026 0.494051 O\n0.501428 0.001428 0.500000 O\n0.500000 0.500000 0.000000 O\n0.752974 0.752974 0.505949 O\n0.752974 0.247026 0.000000 O\n0.998572 0.498572 0.500000 O\n0.000000 0.000000 0.000000 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
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"Fe",
"As",
"O",
"F"
],
"chemical_system": "As-Ce-F-Fe-O",
"density": 6.749495698599803,
"density_atomic": 0.05659939468941124,
"volume": 565.3770711789368,
"volume_molar": 10.639938453487801,
"formula_full": "Ce8 Fe8 As8 O7 F1",
"formula_reduced": "Ce8Fe8As8O7F",
"formula_anonymous": "AB7C8D8E8",
"energy": -242.61187269,
"energy_per_atom": -7.5816210215625,
"energy_above_hull": null,
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"energy_uncorrected": -219.29287269,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:35.082000Z",
"spacegroup": 119
},
{
"id": "mp-1097632",
"created_at": "2022-09-04T14:39:33.030281Z",
"structure_string": "Nb1 Mo2 W1\n1.0\n-4.598964 5.462716 6.923810\n4.598964 -5.462716 6.923810\n4.598964 5.462716 -6.923810\nNb Mo W\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.250230 0.250230 Mo\n0.000000 0.749770 0.749770 Mo\n0.000000 0.500000 0.500000 W\n",
"nsites": 4,
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"elements": [
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"Mo",
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],
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