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{
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"results": [
{
"id": "mp-39542",
"created_at": "2022-09-04T14:39:48.566835Z",
"structure_string": "K1 Rb2 Zr1 O1 F5\n1.0\n-3.284930 3.284930 4.691203\n3.284930 -3.284930 4.691203\n3.284930 3.284930 -4.691203\nK Rb Zr O F\n1 2 1 1 5\ndirect\n0.498245 0.498245 0.000000 K\n0.753391 0.253391 0.500000 Rb\n0.253391 0.753391 0.500000 Rb\n0.018453 0.018453 0.000000 Zr\n0.219581 0.219581 0.000000 O\n0.218604 0.770314 0.000000 F\n0.218604 0.218604 0.448289 F\n0.770314 0.770314 0.551711 F\n0.770314 0.218604 0.000000 F\n0.779103 0.779103 0.000000 F\n",
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],
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"formula_full": "K1 Rb2 Zr1 O1 F5",
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"spacegroup": 107
},
{
"id": "mp-1522001",
"created_at": "2022-09-04T14:39:48.575088Z",
"structure_string": "Ba1 Ca1 Sm1 Mn1 O6\n1.0\n0.000000 -4.174677 -4.174677\n4.174677 0.000000 -4.174677\n4.174677 -4.174677 0.000000\nBa Ca Sm Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 -0.000000 0.000000 Mn\n0.770729 0.229271 0.229271 O\n0.229271 0.770729 0.770729 O\n0.770729 0.229271 0.770729 O\n0.229271 0.770729 0.229271 O\n0.770729 0.770729 0.229271 O\n0.229271 0.229271 0.770729 O\n",
"nsites": 10,
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"elements": [
"Ba",
"Ca",
"Sm",
"Mn",
"O"
],
"chemical_system": "Ba-Ca-Mn-O-Sm",
"density": 5.462775942275157,
"density_atomic": 0.06872288242592665,
"volume": 145.51194081212407,
"volume_molar": 8.762933898313998,
"formula_full": "Ba1 Ca1 Sm1 Mn1 O6",
"formula_reduced": "BaCaSmMnO6",
"formula_anonymous": "ABCDE6",
"energy": -74.52240312,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.938000Z",
"spacegroup": 216
},
{
"id": "mp-1215285",
"created_at": "2022-09-04T14:39:48.599176Z",
"structure_string": "Zr2 Cr2 Cu2 Se8\n1.0\n-3.766614 3.844552 5.372022\n3.766614 -3.844552 5.372022\n3.766614 3.844552 -5.372022\nZr Cr Cu Se\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.626409 0.876409 0.750000 Cu\n0.373591 0.123591 0.250000 Cu\n0.241385 0.740536 0.500849 Se\n0.739688 0.740536 0.999151 Se\n0.748658 0.729083 0.480424 Se\n0.748658 0.268234 0.019576 Se\n0.758615 0.259464 0.499151 Se\n0.260312 0.259464 0.000849 Se\n0.251342 0.270917 0.519576 Se\n0.251342 0.731766 0.980424 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cr",
"Cu",
"Se"
],
"chemical_system": "Cr-Cu-Se-Zr",
"density": 5.577748629748985,
"density_atomic": 0.04499180390105942,
"volume": 311.16778582132696,
"volume_molar": 13.384972901382593,
"formula_full": "Zr2 Cr2 Cu2 Se8",
"formula_reduced": "ZrCrCuSe4",
"formula_anonymous": "ABCD4",
"energy": -87.28146959,
"energy_per_atom": -6.234390685,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -83.50546959,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.073000Z",
"spacegroup": 74
},
{
"id": "mp-1189690",
"created_at": "2022-09-04T14:39:48.607612Z",
"structure_string": "Ta4 Co4 B8\n1.0\n5.946259 0.000000 0.000000\n0.000000 3.160613 0.000000\n0.000000 0.000000 8.179401\nTa Co B\n4 4 8\ndirect\n0.138621 0.250000 0.868830 Ta\n0.638621 0.250000 0.631170 Ta\n0.861379 0.750000 0.131170 Ta\n0.361379 0.750000 0.368830 Ta\n0.991343 0.250000 0.386145 Co\n0.491343 0.250000 0.113855 Co\n0.008657 0.750000 0.613855 Co\n0.508657 0.750000 0.886145 Co\n0.232992 0.250000 0.577177 B\n0.732992 0.250000 0.922823 B\n0.767008 0.750000 0.422823 B\n0.267008 0.750000 0.077177 B\n0.163645 0.250000 0.171349 B\n0.663645 0.250000 0.328651 B\n0.836355 0.750000 0.828651 B\n0.336355 0.750000 0.671349 B\n",
"nsites": 16,
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"elements": [
"Ta",
"Co",
"B"
],
"chemical_system": "B-Co-Ta",
"density": 11.299240298156478,
"density_atomic": 0.10408384770248347,
"volume": 153.7222187032795,
"volume_molar": 5.785855243566586,
"formula_full": "Ta4 Co4 B8",
"formula_reduced": "TaCoB2",
"formula_anonymous": "ABC2",
"energy": -139.41681042,
"energy_per_atom": -8.71355065125,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:29.463000Z",
"spacegroup": 62
},
{
"id": "mp-1253150",
"created_at": "2022-09-04T14:39:48.637427Z",
"structure_string": "Li4 Al4 Fe4 O16\n1.0\n9.461133 -0.148778 -0.001192\n-0.044986 2.901979 0.000169\n0.000383 0.000779 10.063020\nLi Al Fe O\n4 4 4 16\ndirect\n0.082422 0.291575 0.627772 Li\n0.417620 0.708515 0.127797 Li\n0.581567 0.293608 0.872676 Li\n0.918326 0.707105 0.372600 Li\n0.001257 0.238781 0.127186 Al\n0.498746 0.761265 0.627218 Al\n0.501072 0.238896 0.372554 Al\n0.998886 0.761072 0.872546 Al\n0.224308 0.754111 0.351356 Fe\n0.275667 0.245852 0.851220 Fe\n0.724718 0.752620 0.148789 Fe\n0.775371 0.246342 0.648666 Fe\n0.101995 0.262001 0.964042 O\n0.130376 0.283952 0.441883 O\n0.081956 0.743061 0.215003 O\n0.161852 0.789206 0.757034 O\n0.338219 0.210772 0.257056 O\n0.418039 0.256825 0.715016 O\n0.369630 0.715962 0.941904 O\n0.397979 0.738015 0.464122 O\n0.601619 0.262156 0.535792 O\n0.631430 0.281840 0.058255 O\n0.581838 0.743270 0.284923 O\n0.661539 0.789848 0.742903 O\n0.838514 0.210149 0.242868 O\n0.918161 0.256788 0.784885 O\n0.868556 0.718595 0.558190 O\n0.898340 0.737816 0.035741 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Li-O",
"density": 3.697490819056463,
"density_atomic": 0.10136736627766713,
"volume": 276.2230195791212,
"volume_molar": 5.940906803777514,
"formula_full": "Li4 Al4 Fe4 O16",
"formula_reduced": "LiAlFeO4",
"formula_anonymous": "ABCD4",
"energy": -199.46426776,
"energy_per_atom": -7.123723848571429,
"energy_above_hull": null,
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"energy_uncorrected": -179.44826776,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.743000Z",
"spacegroup": 14
},
{
"id": "mp-780521",
"created_at": "2022-09-04T14:39:48.644602Z",
"structure_string": "Cr19 O48\n1.0\n5.008643 0.000000 0.000000\n0.013318 10.279216 0.000000\n0.220044 0.086125 17.342095\nCr O\n19 48\ndirect\n0.236669 0.748975 0.942180 Cr\n0.233911 0.027366 0.655712 Cr\n0.233673 0.471737 0.653656 Cr\n0.227706 0.755565 0.294578 Cr\n0.223573 0.066755 0.976395 Cr\n0.287507 0.525972 0.150971 Cr\n0.291173 0.975218 0.156747 Cr\n0.296317 0.250403 0.446272 Cr\n0.412925 0.743392 0.746751 Cr\n0.586651 0.250431 0.248160 Cr\n0.716570 0.750194 0.560718 Cr\n0.714999 0.475286 0.843059 Cr\n0.706473 0.023265 0.848165 Cr\n0.770402 0.063594 0.527376 Cr\n0.768712 0.435900 0.527083 Cr\n0.768267 0.564922 0.020197 Cr\n0.757128 0.530850 0.342451 Cr\n0.759097 0.969761 0.344019 Cr\n0.761786 0.245615 0.054756 Cr\n0.048109 0.225819 0.000902 O\n0.036962 0.616002 0.356726 O\n0.040291 0.886432 0.361632 O\n0.129707 0.627826 0.209207 O\n0.106476 0.877097 0.214680 O\n0.105929 0.123750 0.468012 O\n0.105882 0.376885 0.467424 O\n0.111295 0.002591 0.073741 O\n0.078613 0.495945 0.078746 O\n0.184190 0.748830 0.846344 O\n0.186931 0.619779 0.701677 O\n0.201316 0.879832 0.705756 O\n0.360341 0.114415 0.203273 O\n0.365245 0.387924 0.197844 O\n0.375639 0.251041 0.352824 O\n0.436239 0.493832 0.577186 O\n0.439166 0.005914 0.579842 O\n0.381906 0.888423 0.967184 O\n0.449659 0.631799 0.963785 O\n0.374461 0.125468 0.712493 O\n0.386764 0.377923 0.710968 O\n0.423604 0.099649 0.886786 O\n0.462139 0.392379 0.871109 O\n0.462978 0.750659 0.506408 O\n0.584216 0.249797 0.505275 O\n0.562449 0.601026 0.117628 O\n0.557826 0.900915 0.132437 O\n0.541556 0.625454 0.297922 O\n0.543915 0.875503 0.298914 O\n0.549627 0.129197 0.033284 O\n0.619669 0.384323 0.029977 O\n0.617499 0.011669 0.427433 O\n0.619920 0.489152 0.426924 O\n0.626594 0.752070 0.657422 O\n0.607930 0.625022 0.792581 O\n0.627402 0.886166 0.801446 O\n0.812852 0.106972 0.293445 O\n0.811950 0.394233 0.291537 O\n0.812239 0.244388 0.149990 O\n0.908539 0.513486 0.919679 O\n0.919450 0.996403 0.922134 O\n0.900089 0.615899 0.541152 O\n0.902672 0.883289 0.540105 O\n0.849702 0.121876 0.790346 O\n0.896554 0.388858 0.786980 O\n0.947525 0.099062 0.625315 O\n0.949605 0.397125 0.624556 O\n0.958067 0.731108 0.996193 O\n",
"nsites": 67,
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"elements": [
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],
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"density": 3.265626625399472,
"density_atomic": 0.07504005988592521,
"volume": 892.8564303100558,
"volume_molar": 8.02523448029595,
"formula_full": "Cr19 O48",
"formula_reduced": "Cr19O48",
"formula_anonymous": "A19B48",
"energy": -533.5615798,
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"updated_at": "2021-11-28T01:34:28.495000Z",
"spacegroup": 1
},
{
"id": "mp-768935",
"created_at": "2022-09-04T14:39:48.565915Z",
"structure_string": "Li10 Mn4 P4 C4 O28\n1.0\n8.198073 0.000000 0.000000\n-1.900035 7.992775 0.000000\n-2.801314 -3.547496 8.463636\nLi Mn P C O\n10 4 4 4 28\ndirect\n0.551910 0.796267 0.092010 Li\n0.776692 0.258910 0.255655 Li\n0.004894 0.015827 0.252649 Li\n0.251016 0.733036 0.252890 Li\n0.489609 0.513121 0.258460 Li\n0.995106 0.984173 0.747351 Li\n0.223308 0.741090 0.744345 Li\n0.510391 0.486879 0.741540 Li\n0.748984 0.266964 0.747110 Li\n0.448090 0.203733 0.907990 Li\n0.444324 0.194010 0.339376 Mn\n0.935094 0.687844 0.342098 Mn\n0.555676 0.805990 0.660624 Mn\n0.064906 0.312156 0.657902 Mn\n0.690009 0.942783 0.416763 P\n0.199200 0.448067 0.416329 P\n0.800800 0.551933 0.583671 P\n0.309991 0.057217 0.583237 P\n0.253742 0.007751 0.039675 C\n0.747522 0.494606 0.044306 C\n0.746258 0.992249 0.960325 C\n0.252478 0.505394 0.955694 C\n0.883700 0.636607 0.088799 O\n0.396762 0.143646 0.075544 O\n0.850827 0.097342 0.101593 O\n0.223500 0.981585 0.161907 O\n0.354687 0.606432 0.103948 O\n0.703213 0.447435 0.151748 O\n0.780609 0.851049 0.310831 O\n0.308379 0.363320 0.327059 O\n0.112884 0.550088 0.324331 O\n0.600194 0.042603 0.316960 O\n0.173676 0.928093 0.415566 O\n0.054098 0.299306 0.429247 O\n0.541429 0.796578 0.429094 O\n0.670502 0.417697 0.410676 O\n0.826324 0.071907 0.584434 O\n0.945902 0.700694 0.570753 O\n0.458571 0.203422 0.570906 O\n0.329498 0.582303 0.589324 O\n0.887116 0.449912 0.675669 O\n0.219391 0.148951 0.689169 O\n0.399806 0.957397 0.683040 O\n0.691621 0.636680 0.672941 O\n0.776500 0.018415 0.838093 O\n0.149173 0.902658 0.898407 O\n0.296787 0.552565 0.848252 O\n0.645313 0.393568 0.896052 O\n0.603238 0.856354 0.924456 O\n0.116300 0.363393 0.911201 O\n",
"nsites": 50,
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"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.721989195016491,
"density_atomic": 0.09015787323079509,
"volume": 554.582735908211,
"volume_molar": 6.679550597410306,
"formula_full": "Li10 Mn4 P4 C4 O28",
"formula_reduced": "Li5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -371.32755453,
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"updated_at": "2021-11-28T01:34:44.957000Z",
"spacegroup": 2
},
{
"id": "mp-768527",
"created_at": "2022-09-04T14:39:48.599966Z",
"structure_string": "Li2 Mn2 V2 P6 O24\n1.0\n9.158360 -0.146645 0.199914\n-0.166037 8.263671 0.022498\n3.812187 4.050863 6.105121\nLi Mn V P O\n2 2 2 6 24\ndirect\n0.368590 0.187972 0.376366 Li\n0.889285 0.932711 0.362567 Li\n0.570342 0.855124 0.279978 Mn\n0.435554 0.138870 0.721382 Mn\n0.047507 0.360192 0.303650 V\n0.954888 0.643506 0.706853 V\n0.248631 0.048142 0.209270 P\n0.248640 0.467071 0.495541 P\n0.253506 0.752710 0.780947 P\n0.752254 0.241599 0.217559 P\n0.754359 0.531518 0.507031 P\n0.751998 0.956770 0.788184 P\n0.096355 0.843098 0.381711 O\n0.266652 0.122510 0.990440 O\n0.182029 0.190880 0.281937 O\n0.186136 0.487933 0.337708 O\n0.103596 0.491498 0.672732 O\n0.109929 0.781136 0.724417 O\n0.411740 0.045176 0.214446 O\n0.267235 0.266778 0.593025 O\n0.422280 0.632524 0.348433 O\n0.181932 0.538896 0.990526 O\n0.270376 0.896914 0.840991 O\n0.425279 0.785389 0.586525 O\n0.574578 0.215634 0.402409 O\n0.736349 0.103019 0.150656 O\n0.821891 0.458993 0.011168 O\n0.579959 0.369854 0.647679 O\n0.746414 0.735748 0.389217 O\n0.586211 0.967202 0.794570 O\n0.890669 0.206463 0.277968 O\n0.897697 0.505366 0.326771 O\n0.818291 0.518057 0.659224 O\n0.823845 0.819976 0.707878 O\n0.736537 0.879712 0.006271 O\n0.900540 0.167007 0.609659 O\n",
"nsites": 36,
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"elements": [
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"volume": 454.6176065526382,
"volume_molar": 7.604920051761905,
"formula_full": "Li2 Mn2 V2 P6 O24",
"formula_reduced": "LiMnV(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -281.59806244,
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},
{
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{
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{
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