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{
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"results": [
{
"id": "mp-1224160",
"created_at": "2022-09-04T14:45:21.350465Z",
"structure_string": "K2 Sr1 Ti10 O22\n1.0\n1.907145 7.775123 0.000000\n-1.907145 7.775123 0.000000\n0.000000 3.544670 15.295149\nK Sr Ti O\n2 1 10 22\ndirect\n0.515948 0.515948 0.453863 K\n0.442520 0.442520 0.158673 K\n0.557291 0.557291 0.836557 Sr\n0.860768 0.860768 0.357862 Ti\n0.137811 0.137811 0.635065 Ti\n0.799211 0.799211 0.564742 Ti\n0.203774 0.203774 0.432599 Ti\n0.835364 0.835364 0.962432 Ti\n0.165711 0.165711 0.037208 Ti\n0.901541 0.901541 0.751900 Ti\n0.098272 0.098272 0.242318 Ti\n0.756309 0.756309 0.163745 Ti\n0.244991 0.244991 0.836551 Ti\n0.699287 0.699287 0.040104 O\n0.300753 0.300753 0.956597 O\n0.732363 0.732363 0.442140 O\n0.266092 0.266092 0.558530 O\n0.939434 0.939434 0.880577 O\n0.067415 0.067415 0.122897 O\n0.664817 0.664817 0.636611 O\n0.334591 0.334591 0.365965 O\n0.857803 0.857803 0.651431 O\n0.141931 0.141931 0.349940 O\n0.861892 0.861892 0.069792 O\n0.133919 0.133919 0.928825 O\n0.813804 0.813804 0.248805 O\n0.180046 0.180046 0.757409 O\n0.979529 0.979529 0.296396 O\n0.022527 0.022527 0.711507 O\n0.892871 0.892871 0.470242 O\n0.104944 0.104944 0.529041 O\n0.772644 0.772644 0.844866 O\n0.228217 0.228217 0.153202 O\n0.625230 0.625230 0.229887 O\n0.377080 0.377080 0.772420 O\n",
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"elements": [
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"O"
],
"chemical_system": "K-O-Sr-Ti",
"density": 3.6478764264674415,
"density_atomic": 0.07716020179768512,
"volume": 453.60171674732493,
"volume_molar": 7.804723963514401,
"formula_full": "K2 Sr1 Ti10 O22",
"formula_reduced": "K2SrTi10O22",
"formula_anonymous": "AB2C10D22",
"energy": -311.18407679,
"energy_per_atom": -8.890973622571428,
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"band_gap": 2.6409,
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"total_magnetization": 8.73e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.551000Z",
"spacegroup": 8
},
{
"id": "mp-757902",
"created_at": "2022-09-04T14:40:20.972176Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.151731 0.452149 -0.175890\n0.967016 7.833726 -0.313953\n-0.127435 0.002608 8.756906\nLi Co P O\n4 4 4 16\ndirect\n0.134354 0.969135 0.345360 Li\n0.865664 0.030880 0.654636 Li\n0.179922 0.436345 0.232585 Li\n0.820044 0.563620 0.767451 Li\n0.309912 0.679697 0.557219 Co\n0.690075 0.320311 0.442776 Co\n0.236007 0.191517 0.909050 Co\n0.764026 0.808468 0.090938 Co\n0.242408 0.285164 0.575505 P\n0.757572 0.714836 0.424497 P\n0.240270 0.792553 0.890414 P\n0.759749 0.207449 0.109588 P\n0.060642 0.177254 0.485619 O\n0.939352 0.822755 0.514378 O\n0.011415 0.282893 0.086648 O\n0.988608 0.717080 0.913345 O\n0.120412 0.347608 0.731056 O\n0.879541 0.652387 0.268944 O\n0.264565 0.441238 0.474112 O\n0.735407 0.558778 0.525883 O\n0.148029 0.974577 0.817631 O\n0.851984 0.025396 0.182353 O\n0.421632 0.671097 0.776179 O\n0.578400 0.328898 0.223828 O\n0.391153 0.807949 0.044287 O\n0.608875 0.192091 0.955701 O\n0.530667 0.180779 0.592108 O\n0.469315 0.819246 0.407909 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.0575094592996734,
"density_atomic": 0.08013231376797075,
"volume": 349.42208309466946,
"volume_molar": 7.515246318030414,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -203.17296444,
"energy_per_atom": -7.256177301428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -185.62896444,
"band_gap": 2.6409,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.435000Z",
"spacegroup": 2
},
{
"id": "mp-5709",
"created_at": "2022-09-04T14:40:27.731145Z",
"structure_string": "Tl6 P2 O8\n1.0\n4.430215 -7.673357 0.000000\n4.430215 7.673357 0.000000\n0.000000 0.000000 5.217914\nTl P O\n6 2 8\ndirect\n0.719203 0.089450 0.998277 Tl\n0.910550 0.629752 0.998277 Tl\n0.629752 0.719203 0.498277 Tl\n0.280797 0.910550 0.498277 Tl\n0.089450 0.370248 0.498277 Tl\n0.370248 0.280797 0.998277 Tl\n0.333333 0.666667 0.987079 P\n0.666667 0.333333 0.487079 P\n0.601992 0.143557 0.581489 O\n0.458435 0.601992 0.081489 O\n0.143557 0.541565 0.081489 O\n0.856443 0.458435 0.581489 O\n0.333333 0.666667 0.684223 O\n0.398008 0.856443 0.081489 O\n0.666667 0.333333 0.184223 O\n0.541565 0.398008 0.581489 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tl",
"P",
"O"
],
"chemical_system": "O-P-Tl",
"density": 6.629024253391102,
"density_atomic": 0.04510065641177818,
"volume": 354.7620206215347,
"volume_molar": 13.352667653030654,
"formula_full": "Tl6 P2 O8",
"formula_reduced": "Tl3PO4",
"formula_anonymous": "AB3C4",
"energy": -94.9537706,
"energy_per_atom": -5.9346106625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -89.4577706,
"band_gap": 2.6409,
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"updated_at": "2021-11-28T01:35:00.963000Z",
"spacegroup": 173
},
{
"id": "mp-753732",
"created_at": "2022-09-04T14:40:27.999553Z",
"structure_string": "Li8 Co4 Si4 O16\n1.0\n0.074044 -5.452973 -4.949281\n-0.066275 5.346127 -5.070654\n6.324425 0.030617 -4.989511\nLi Co Si O\n8 4 4 16\ndirect\n0.332848 0.161032 0.000918 Li\n0.832842 0.661043 0.000921 Li\n0.657206 0.838054 0.500735 Li\n0.157200 0.338060 0.500736 Li\n0.447745 0.796330 0.252394 Li\n0.947734 0.296329 0.252399 Li\n0.291436 0.952309 0.752432 Li\n0.791444 0.452319 0.752425 Li\n0.076112 0.910765 0.507480 Co\n0.906036 0.080510 0.007242 Co\n0.576105 0.410755 0.507485 Co\n0.406031 0.580505 0.007242 Co\n0.529528 0.207109 0.252587 Si\n0.029504 0.707106 0.252591 Si\n0.202448 0.533786 0.752843 Si\n0.702442 0.033784 0.752846 Si\n0.119839 0.940098 0.036494 O\n0.619857 0.440113 0.036525 O\n0.435675 0.624400 0.536930 O\n0.935674 0.124396 0.536914 O\n0.228078 0.615497 0.251826 O\n0.728093 0.115488 0.251841 O\n0.110715 0.732198 0.752280 O\n0.610730 0.232202 0.752266 O\n0.360343 0.045209 0.253461 O\n0.860329 0.545225 0.253453 O\n0.040593 0.364935 0.753381 O\n0.540604 0.864932 0.753369 O\n0.903005 0.723837 0.469010 O\n0.403005 0.223852 0.468997 O\n0.219008 0.406874 0.969390 O\n0.718972 0.906899 0.969408 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.201994317682924,
"density_atomic": 0.09355032082276155,
"volume": 342.0618948023334,
"volume_molar": 6.437327747287389,
"formula_full": "Li8 Co4 Si4 O16",
"formula_reduced": "Li2CoSiO4",
"formula_anonymous": "ABC2D4",
"energy": -225.03029204,
"energy_per_atom": -7.03219662625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -207.48629204,
"band_gap": 2.6410000000000005,
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"is_magnetic": true,
"total_magnetization": 7e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.693000Z",
"spacegroup": 7
},
{
"id": "mp-780294",
"created_at": "2022-09-04T14:40:35.968451Z",
"structure_string": "Li6 Mn4 Fe2 B6 O18\n1.0\n3.174494 0.000000 0.000000\n0.000000 8.261809 0.000000\n0.000000 0.011143 14.290647\nLi Mn Fe B O\n6 4 2 6 18\ndirect\n0.500000 0.707261 0.990427 Li\n0.500000 0.658914 0.357895 Li\n0.500000 0.633326 0.651099 Li\n0.500000 0.207247 0.491668 Li\n0.500000 0.159845 0.857792 Li\n0.500000 0.134304 0.150059 Li\n0.000000 0.864826 0.506207 Mn\n0.000000 0.807297 0.180097 Mn\n0.000000 0.326658 0.314351 Mn\n0.000000 0.308557 0.679718 Mn\n0.000000 0.824285 0.816586 Fe\n0.000000 0.363433 0.003798 Fe\n0.500000 0.998331 0.668044 B\n0.000000 0.001784 0.999811 B\n0.500000 0.000124 0.333322 B\n0.500000 0.499213 0.164933 B\n0.000000 0.499990 0.500015 B\n0.500000 0.501010 0.834353 B\n0.500000 0.990018 0.430221 O\n0.500000 0.982375 0.764958 O\n0.500000 0.860870 0.611607 O\n0.500000 0.859694 0.279865 O\n0.000000 0.848965 0.958048 O\n0.500000 0.652846 0.124267 O\n0.500000 0.652799 0.791936 O\n0.000000 0.635631 0.441911 O\n0.000000 0.519071 0.596946 O\n0.500000 0.488289 0.931422 O\n0.500000 0.485429 0.262230 O\n0.500000 0.362107 0.108719 O\n0.500000 0.362002 0.779892 O\n0.000000 0.345175 0.461180 O\n0.500000 0.151168 0.626488 O\n0.500000 0.150332 0.289693 O\n0.000000 0.140247 0.943872 O\n0.000000 0.016575 0.096574 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.2162536634379775,
"density_atomic": 0.0960507915039012,
"volume": 374.8017006037668,
"volume_molar": 6.269746105897946,
"formula_full": "Li6 Mn4 Fe2 B6 O18",
"formula_reduced": "Li3Mn2Fe(BO3)3",
"formula_anonymous": "AB2C3D3E9",
"energy": -282.60474929000003,
"energy_per_atom": -7.850131924722223,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.843000Z",
"spacegroup": 6
},
{
"id": "mp-1180452",
"created_at": "2022-09-04T14:39:23.007143Z",
"structure_string": "Lu2 V2 O8\n1.0\n-3.464963 0.000000 3.578484\n-3.576674 0.000000 -3.578484\n3.520818 -5.520923 0.000000\nLu V O\n2 2 8\ndirect\n0.624166 0.874166 0.748333 Lu\n0.375834 0.125834 0.251667 Lu\n0.130081 0.380081 0.760162 V\n0.869919 0.619919 0.239838 V\n0.213538 0.853197 0.410670 O\n0.302869 0.442528 0.589330 O\n0.949251 0.281714 0.084416 O\n0.786462 0.146803 0.589330 O\n0.635165 0.802702 0.084416 O\n0.050749 0.718286 0.915584 O\n0.364835 0.197298 0.915584 O\n0.697131 0.557472 0.410670 O\n",
"nsites": 12,
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"elements": [
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"V",
"O"
],
"chemical_system": "Lu-O-V",
"density": 6.920732187875301,
"density_atomic": 0.08625749526219156,
"volume": 139.11834517712742,
"volume_molar": 6.981585474624404,
"formula_full": "Lu2 V2 O8",
"formula_reduced": "LuVO4",
"formula_anonymous": "ABC4",
"energy": -104.90841884,
"energy_per_atom": -8.742368236666666,
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"updated_at": "2021-11-28T01:34:27.887000Z",
"spacegroup": 15
},
{
"id": "mp-779520",
"created_at": "2022-09-04T14:42:16.501693Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n5.240255 0.000000 0.000000\n0.080954 6.075435 0.000000\n0.327085 2.169586 16.174970\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.846660 0.063728 0.389375 Li\n0.151619 0.435452 0.109576 Li\n0.651595 0.186830 0.859481 Li\n0.348422 0.313168 0.640857 Li\n0.651540 0.688662 0.357999 Li\n0.348246 0.812339 0.141227 Li\n0.847773 0.563765 0.891416 Li\n0.151417 0.936453 0.609203 Li\n0.668411 0.271675 0.041488 Mn\n0.167849 0.024017 0.790282 Mn\n0.332087 0.226933 0.459965 Mn\n0.166427 0.522257 0.290266 Mn\n0.831960 0.475507 0.709757 Mn\n0.667892 0.774100 0.540095 Mn\n0.331974 0.725118 0.959868 Mn\n0.839613 0.976276 0.208654 Fe\n0.329047 0.037758 0.296588 B\n0.829569 0.285384 0.547750 B\n0.670714 0.462734 0.202706 B\n0.170441 0.214672 0.952394 B\n0.830775 0.784952 0.049203 B\n0.329876 0.535292 0.797948 B\n0.169329 0.715597 0.451700 B\n0.670062 0.964665 0.702095 B\n0.589423 0.012157 0.307827 O\n0.184129 0.169201 0.344599 O\n0.713061 0.169616 0.491060 O\n0.288723 0.330234 0.008617 O\n0.787257 0.081009 0.758389 O\n0.818729 0.327224 0.156429 O\n0.317911 0.079741 0.905771 O\n0.089834 0.262836 0.561393 O\n0.410211 0.486763 0.188986 O\n0.909937 0.237623 0.939386 O\n0.681207 0.419870 0.594052 O\n0.212858 0.419312 0.741522 O\n0.787530 0.578414 0.259173 O\n0.318005 0.581025 0.405233 O\n0.091384 0.762830 0.061565 O\n0.589790 0.513230 0.811431 O\n0.909619 0.738061 0.438330 O\n0.683455 0.918664 0.097202 O\n0.180993 0.670186 0.844221 O\n0.205142 0.925839 0.239752 O\n0.711913 0.672002 0.992192 O\n0.287024 0.830402 0.508451 O\n0.818472 0.829506 0.655836 O\n0.410094 0.986923 0.688693 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Fe",
"B",
"O"
],
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"density": 3.116294828486586,
"density_atomic": 0.09321116879299984,
"volume": 514.9597480812278,
"volume_molar": 6.4607501847485285,
"formula_full": "Li8 Mn7 Fe1 B8 O24",
"formula_reduced": "Li8Mn7Fe(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -379.66055918,
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"updated_at": "2021-11-28T01:35:42.008000Z",
"spacegroup": 1
},
{
"id": "mp-753478",
"created_at": "2022-09-04T14:44:55.146172Z",
"structure_string": "Bi4 O4 F4\n1.0\n5.773102 0.000000 0.000000\n0.000000 5.817735 0.000000\n0.000000 0.861015 5.976401\nBi O F\n4 4 4\ndirect\n0.519443 0.289398 0.300243 Bi\n0.980557 0.789398 0.300243 Bi\n0.019443 0.210602 0.699757 Bi\n0.480557 0.710602 0.699757 Bi\n0.247491 0.010407 0.469360 O\n0.252509 0.510407 0.469360 O\n0.747491 0.489593 0.530640 O\n0.752509 0.989593 0.530640 O\n0.816124 0.135206 0.060763 F\n0.683876 0.635206 0.060763 F\n0.316124 0.364794 0.939237 F\n0.183876 0.864794 0.939237 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 8.073413969786634,
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"volume": 200.72566045968784,
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"formula_full": "Bi4 O4 F4",
"formula_reduced": "BiOF",
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"updated_at": "2021-11-28T01:36:48.011000Z",
"spacegroup": 14
},
{
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{
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}