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{
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"results": [
{
"id": "mp-25868",
"created_at": "2022-09-04T14:41:47.433533Z",
"structure_string": "Mo4 P8 O32\n1.0\n12.949920 0.000000 0.000000\n0.000000 4.981523 0.000000\n0.000000 0.957054 10.853738\nMo P O\n4 8 32\ndirect\n0.570894 0.803540 0.288813 Mo\n0.070894 0.696460 0.211187 Mo\n0.929106 0.303540 0.788813 Mo\n0.429106 0.196460 0.711187 Mo\n0.411136 0.302958 0.384780 P\n0.588864 0.697042 0.615220 P\n0.251759 0.698858 0.705500 P\n0.751759 0.801142 0.794500 P\n0.911136 0.197042 0.115220 P\n0.248241 0.198858 0.205500 P\n0.088864 0.802958 0.884780 P\n0.748241 0.301142 0.294500 P\n0.334445 0.476461 0.748095 O\n0.834445 0.023539 0.751905 O\n0.315843 0.960982 0.669992 O\n0.674980 0.875643 0.884338 O\n0.165555 0.976461 0.248095 O\n0.684157 0.039018 0.330008 O\n0.325020 0.124357 0.115662 O\n0.474441 0.047951 0.365939 O\n0.447657 0.062670 0.856841 O\n0.044676 0.040879 0.798331 O\n0.796305 0.244443 0.161018 O\n0.296305 0.255557 0.338982 O\n0.903148 0.139216 0.982933 O\n0.974441 0.452049 0.134061 O\n0.825020 0.375643 0.384338 O\n0.403148 0.360784 0.517067 O\n0.184157 0.460982 0.169992 O\n0.665555 0.523539 0.251905 O\n0.544676 0.459121 0.701669 O\n0.552343 0.937330 0.143159 O\n0.052343 0.562670 0.356841 O\n0.455324 0.540879 0.298331 O\n0.947657 0.437330 0.643159 O\n0.815843 0.539018 0.830008 O\n0.596852 0.639216 0.482933 O\n0.174980 0.624357 0.615662 O\n0.025559 0.547951 0.865939 O\n0.096852 0.860784 0.017067 O\n0.703695 0.744443 0.661018 O\n0.203695 0.755557 0.838982 O\n0.955324 0.959121 0.201669 O\n0.525559 0.952049 0.634061 O\n",
"nsites": 44,
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"elements": [
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"P",
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],
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"density": 2.7119922315153246,
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"volume": 700.1781585528747,
"volume_molar": 9.583116881552295,
"formula_full": "Mo4 P8 O32",
"formula_reduced": "Mo(PO4)2",
"formula_anonymous": "AB2C8",
"energy": -347.5165637,
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"total_magnetization": 6.74e-05,
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"updated_at": "2021-11-28T01:35:24.797000Z",
"spacegroup": 14
},
{
"id": "mp-1177609",
"created_at": "2022-09-04T14:40:08.007867Z",
"structure_string": "Li6 Mn10 P12 O48\n1.0\n15.320465 3.097432 0.000000\n-15.320465 3.097432 0.000000\n0.000000 0.145521 11.165497\nLi Mn P O\n6 10 12 48\ndirect\n0.787048 0.518430 0.451080 Li\n0.961489 0.038511 0.250000 Li\n0.481570 0.212952 0.048920 Li\n0.518430 0.787048 0.951080 Li\n0.038511 0.961489 0.750000 Li\n0.212952 0.481570 0.548920 Li\n0.797827 0.695105 0.090994 Mn\n0.000000 0.500000 0.000000 Mn\n0.810397 0.189603 0.750000 Mn\n0.812892 0.187108 0.250000 Mn\n0.695105 0.797827 0.590994 Mn\n0.500000 0.000000 0.500000 Mn\n0.304895 0.202173 0.409006 Mn\n0.187108 0.812892 0.750000 Mn\n0.189603 0.810397 0.250000 Mn\n0.202173 0.304895 0.909006 Mn\n0.788547 0.737679 0.366537 P\n0.995079 0.289810 0.001015 P\n0.718270 0.281730 0.750000 P\n0.719531 0.280469 0.250000 P\n0.710190 0.004921 0.498985 P\n0.737679 0.788547 0.866537 P\n0.262321 0.211453 0.133463 P\n0.289810 0.995079 0.501015 P\n0.280469 0.719531 0.750000 P\n0.281730 0.718270 0.250000 P\n0.004921 0.710190 0.998985 P\n0.211453 0.262321 0.633463 P\n0.004060 0.889788 0.405391 O\n0.786857 0.761457 0.229666 O\n0.792495 0.754587 0.927564 O\n0.800036 0.579454 0.023266 O\n0.898059 0.521074 0.997568 O\n0.881103 0.505796 0.726805 O\n0.877956 0.503121 0.267935 O\n0.616973 0.508954 0.394184 O\n0.780125 0.277454 0.856420 O\n0.777911 0.273962 0.142966 O\n0.878531 0.159423 0.119309 O\n0.823882 0.124878 0.899333 O\n0.875122 0.176118 0.600667 O\n0.840577 0.121469 0.380691 O\n0.722546 0.219875 0.643580 O\n0.726038 0.222089 0.357034 O\n0.491046 0.383027 0.105816 O\n0.889788 0.004060 0.905391 O\n0.494204 0.118897 0.773195 O\n0.496879 0.122044 0.232065 O\n0.478926 0.101941 0.502432 O\n0.761457 0.786857 0.729666 O\n0.420546 0.199964 0.476734 O\n0.754587 0.792495 0.427564 O\n0.245413 0.207505 0.572436 O\n0.579454 0.800036 0.523266 O\n0.238543 0.213143 0.270334 O\n0.521074 0.898059 0.497568 O\n0.503121 0.877956 0.767935 O\n0.505796 0.881103 0.226805 O\n0.110212 0.995940 0.094609 O\n0.508954 0.616973 0.894184 O\n0.273962 0.777911 0.642966 O\n0.277454 0.780125 0.356420 O\n0.159423 0.878531 0.619309 O\n0.124878 0.823882 0.399333 O\n0.176118 0.875122 0.100667 O\n0.121469 0.840577 0.880691 O\n0.222089 0.726038 0.857034 O\n0.219875 0.722546 0.143580 O\n0.383027 0.491046 0.605816 O\n0.122044 0.496879 0.732065 O\n0.118897 0.494204 0.273195 O\n0.101941 0.478926 0.002432 O\n0.199964 0.420546 0.976734 O\n0.207505 0.245413 0.072436 O\n0.213143 0.238543 0.770334 O\n0.995940 0.110212 0.594609 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.711969436845696,
"density_atomic": 0.0717186010533104,
"volume": 1059.697189903455,
"volume_molar": 8.39690215865139,
"formula_full": "Li6 Mn10 P12 O48",
"formula_reduced": "Li3Mn5(PO4)6",
"formula_anonymous": "A3B5C6D24",
"energy": -592.5111234499999,
"energy_per_atom": -7.7961989927631565,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -542.85512345,
"band_gap": 0.2808999999999999,
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"total_magnetization": 40.0000166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.223000Z",
"spacegroup": 15
},
{
"id": "mp-685043",
"created_at": "2022-09-04T14:46:58.081519Z",
"structure_string": "B18 Br18\n1.0\n9.944692 0.000000 0.000000\n0.744643 9.989999 0.000000\n0.607678 0.431889 10.063842\nB Br\n18 18\ndirect\n0.871244 0.734610 0.741628 B\n0.799760 0.789411 0.591537 B\n0.790489 0.590615 0.798792 B\n0.740168 0.871444 0.736254 B\n0.733603 0.743053 0.869473 B\n0.760673 0.623420 0.630362 B\n0.622806 0.632702 0.759238 B\n0.628819 0.760681 0.624491 B\n0.586887 0.803226 0.789650 B\n0.407283 0.202249 0.210487 B\n0.367957 0.239848 0.376408 B\n0.368454 0.371177 0.242197 B\n0.237931 0.376928 0.376840 B\n0.257837 0.129933 0.265663 B\n0.259650 0.262533 0.134134 B\n0.197402 0.411037 0.211015 B\n0.196877 0.210543 0.411654 B\n0.122811 0.261194 0.261358 B\n0.882281 0.863060 0.433578 Br\n0.935691 0.237064 0.235776 Br\n0.865262 0.430898 0.881395 Br\n0.794594 0.486260 0.503444 Br\n0.764614 0.058366 0.755638 Br\n0.749676 0.768350 0.055830 Br\n0.569707 0.119023 0.133982 Br\n0.501852 0.795033 0.489034 Br\n0.486492 0.507773 0.794792 Br\n0.500541 0.500709 0.202680 Br\n0.497797 0.204675 0.510132 Br\n0.425701 0.888391 0.863894 Br\n0.241550 0.244378 0.946158 Br\n0.236793 0.941894 0.244318 Br\n0.207253 0.510845 0.507487 Br\n0.059316 0.752550 0.768574 Br\n0.115013 0.136012 0.569741 Br\n0.116016 0.570816 0.134566 Br\n",
"nsites": 36,
"nelements": 2,
"elements": [
"B",
"Br"
],
"chemical_system": "B-Br",
"density": 2.7119402440336255,
"density_atomic": 0.036006583008153285,
"volume": 999.8171720945642,
"volume_molar": 16.72511040171836,
"formula_full": "B18 Br18",
"formula_reduced": "BBr",
"formula_anonymous": "AB",
"energy": -171.63333336,
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"updated_at": "2021-11-28T01:37:49.698000Z",
"spacegroup": 1
},
{
"id": "mp-766535",
"created_at": "2022-09-04T14:46:36.864386Z",
"structure_string": "Li12 V3 Fe1 P4 C4 O28\n1.0\n6.599272 0.000000 0.000000\n0.000000 8.484565 0.000000\n0.000000 0.892971 9.972059\nLi V Fe P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.905854 0.619221 Li\n0.000000 0.906957 0.119457 Li\n0.221919 0.722898 0.876482 Li\n0.778081 0.722898 0.876482 Li\n0.221186 0.723810 0.376744 Li\n0.778814 0.723810 0.376744 Li\n0.724982 0.276591 0.623658 Li\n0.275018 0.276591 0.623658 Li\n0.723450 0.276303 0.123349 Li\n0.276550 0.276303 0.123349 Li\n0.500000 0.093505 0.881045 Li\n0.500000 0.091801 0.380674 Li\n0.500000 0.670016 0.603719 V\n0.500000 0.670112 0.103303 V\n0.000000 0.330124 0.896370 V\n0.000000 0.334569 0.394732 Fe\n0.000000 0.588678 0.640293 P\n0.000000 0.588991 0.139985 P\n0.500000 0.410796 0.859662 P\n0.500000 0.411071 0.359589 P\n0.500000 0.965802 0.649935 C\n0.500000 0.965617 0.150012 C\n0.000000 0.034348 0.850131 C\n0.000000 0.034510 0.350992 C\n0.500000 0.925770 0.527522 O\n0.000000 0.887939 0.823007 O\n0.500000 0.925909 0.027448 O\n0.500000 0.852386 0.746927 O\n0.000000 0.887880 0.321831 O\n0.500000 0.852149 0.246854 O\n0.183015 0.691537 0.586528 O\n0.816985 0.691537 0.586528 O\n0.183120 0.691735 0.086542 O\n0.816880 0.691735 0.086542 O\n0.500000 0.578318 0.909340 O\n0.000000 0.571188 0.797241 O\n0.500000 0.578230 0.409730 O\n0.000000 0.570740 0.296680 O\n0.500000 0.429238 0.703081 O\n0.000000 0.421273 0.591309 O\n0.500000 0.429037 0.202916 O\n0.000000 0.421829 0.089968 O\n0.317093 0.308044 0.913505 O\n0.682907 0.308044 0.913505 O\n0.685331 0.309502 0.412635 O\n0.314669 0.309502 0.412635 O\n0.000000 0.147642 0.753346 O\n0.500000 0.112114 0.676937 O\n0.000000 0.147996 0.254215 O\n0.000000 0.074045 0.972696 O\n0.500000 0.111845 0.177214 O\n0.000000 0.070885 0.473731 O\n",
"nsites": 52,
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"elements": [
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"V",
"Fe",
"P",
"C",
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],
"chemical_system": "C-Fe-Li-O-P-V",
"density": 2.7119242348946826,
"density_atomic": 0.0931307057856991,
"volume": 558.3550512293549,
"volume_molar": 6.46633213953882,
"formula_full": "Li12 V3 Fe1 P4 C4 O28",
"formula_reduced": "Li12V3FeP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -381.07392067,
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"updated_at": "2021-11-28T01:37:40.517000Z",
"spacegroup": 6
},
{
"id": "mp-1021327",
"created_at": "2022-09-04T14:44:08.421421Z",
"structure_string": "K1 Li1 I1 Cl1\n1.0\n4.310646 0.000000 0.000000\n0.000000 4.310646 0.000000\n0.000000 0.000000 6.867513\nK Li I Cl\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 I\n0.000000 0.000000 0.500000 Cl\n",
"nsites": 4,
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"elements": [
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"I",
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],
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"formula_full": "K1 Li1 I1 Cl1",
"formula_reduced": "KLiICl",
"formula_anonymous": "ABCD",
"energy": -13.39467054,
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"updated_at": "2021-11-28T01:36:33.193000Z",
"spacegroup": 123
},
{
"id": "mp-766449",
"created_at": "2022-09-04T14:47:20.440998Z",
"structure_string": "Li12 Ti4 Si4 O20\n1.0\n5.010787 0.000000 0.000000\n0.000000 5.451079 0.000000\n0.000000 0.000000 15.852080\nLi Ti Si O\n12 4 4 20\ndirect\n0.999144 0.666602 0.590247 Li\n0.999144 0.166602 0.909753 Li\n0.501979 0.336159 0.993207 Li\n0.501979 0.836159 0.506793 Li\n0.498947 0.326465 0.805528 Li\n0.498947 0.826465 0.694472 Li\n0.499144 0.333398 0.409753 Li\n0.499144 0.833398 0.090247 Li\n0.001979 0.663841 0.006793 Li\n0.001979 0.163841 0.493207 Li\n0.998947 0.173535 0.305528 Li\n0.998947 0.673535 0.194472 Li\n0.996131 0.179321 0.698314 Ti\n0.996131 0.679321 0.801686 Ti\n0.496131 0.320679 0.198314 Ti\n0.496131 0.820679 0.301686 Ti\n0.006213 0.161344 0.096975 Si\n0.006213 0.661344 0.403025 Si\n0.506213 0.338656 0.596975 Si\n0.506213 0.838656 0.903025 Si\n0.099444 0.343021 0.800241 O\n0.099444 0.843021 0.699759 O\n0.109110 0.379276 0.397858 O\n0.109110 0.879276 0.102142 O\n0.110529 0.314853 0.015599 O\n0.110529 0.814853 0.484401 O\n0.102025 0.309125 0.186734 O\n0.102025 0.809125 0.313266 O\n0.171476 0.327726 0.600884 O\n0.171476 0.827726 0.899116 O\n0.599444 0.656979 0.199759 O\n0.599444 0.156979 0.300241 O\n0.609110 0.620724 0.602142 O\n0.609110 0.120724 0.897858 O\n0.610529 0.185147 0.515599 O\n0.610529 0.685147 0.984401 O\n0.602025 0.190875 0.686734 O\n0.602025 0.690875 0.813266 O\n0.671476 0.172274 0.100884 O\n0.671476 0.672274 0.399116 O\n",
"nsites": 40,
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"elements": [
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"O"
],
"chemical_system": "Li-O-Si-Ti",
"density": 2.711746693164335,
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"volume": 432.98681678563355,
"volume_molar": 6.51876889476854,
"formula_full": "Li12 Ti4 Si4 O20",
"formula_reduced": "Li3TiSiO5",
"formula_anonymous": "ABC3D5",
"energy": -288.84848912,
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{
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{
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{
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"formula_full": "Ba14 Na14 Li1 N6",
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}
]
}