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{
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"results": [
{
"id": "mp-780675",
"created_at": "2022-09-04T14:44:13.694709Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.557612 0.000000 0.000000\n0.040957 8.755224 0.000000\n0.340595 0.034364 12.116144\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.065211 0.512702 0.654422 Li\n0.080072 0.086040 0.308811 Li\n0.179004 0.780110 0.822144 Li\n0.320068 0.279722 0.677324 Li\n0.419606 0.587097 0.190398 Li\n0.434301 0.012304 0.845769 Li\n0.564552 0.985806 0.153422 Li\n0.580398 0.415103 0.808973 Li\n0.680070 0.719333 0.322052 Li\n0.819363 0.219893 0.176762 Li\n0.920981 0.914284 0.691061 Li\n0.934415 0.486522 0.346005 Li\n0.254398 0.963967 0.609198 Mn\n0.746857 0.470041 0.605376 Mn\n0.753436 0.536651 0.109175 Mn\n0.752297 0.971382 0.893805 Mn\n0.243547 0.026386 0.104786 V\n0.244759 0.464939 0.891506 V\n0.254876 0.525515 0.393510 V\n0.744402 0.034505 0.390281 V\n0.040892 0.246970 0.509572 P\n0.115155 0.382055 0.152870 P\n0.115732 0.111547 0.853198 P\n0.385375 0.883096 0.349224 P\n0.385455 0.610858 0.645538 P\n0.456452 0.747881 0.989845 P\n0.541451 0.249196 0.010018 P\n0.616684 0.390291 0.350093 P\n0.615896 0.120108 0.650468 P\n0.885063 0.890295 0.148611 P\n0.884658 0.618281 0.852500 P\n0.956329 0.748999 0.489956 P\n0.052840 0.892680 0.103430 O\n0.044683 0.867490 0.555961 O\n0.056079 0.664908 0.400488 O\n0.057367 0.578719 0.813557 O\n0.100558 0.359465 0.417963 O\n0.127470 0.205027 0.168866 O\n0.140456 0.421279 0.030716 O\n0.129950 0.994375 0.753312 O\n0.174656 0.270155 0.812811 O\n0.187366 0.175723 0.564482 O\n0.230803 0.471133 0.223460 O\n0.236118 0.049438 0.937287 O\n0.264407 0.550164 0.562665 O\n0.270904 0.971700 0.276577 O\n0.311166 0.676712 0.934544 O\n0.326189 0.770446 0.687238 O\n0.361507 0.919829 0.472043 O\n0.371950 0.494932 0.745539 O\n0.376332 0.706154 0.331100 O\n0.398431 0.859765 0.081573 O\n0.443299 0.164018 0.099087 O\n0.445093 0.084756 0.691016 O\n0.448591 0.394791 0.395930 O\n0.449932 0.369187 0.944326 O\n0.546489 0.626802 0.054029 O\n0.553828 0.612010 0.600883 O\n0.558427 0.921579 0.312019 O\n0.551697 0.831450 0.897878 O\n0.599695 0.136882 0.915902 O\n0.623686 0.299612 0.665761 O\n0.626810 0.506803 0.248975 O\n0.637933 0.081852 0.528212 O\n0.668903 0.229511 0.310812 O\n0.685297 0.319635 0.064882 O\n0.733529 0.030815 0.719653 O\n0.736764 0.451326 0.432028 O\n0.763356 0.951528 0.066347 O\n0.770046 0.530205 0.782075 O\n0.812817 0.820590 0.432932 O\n0.831125 0.730571 0.190382 O\n0.874495 0.007273 0.247897 O\n0.865346 0.582709 0.976105 O\n0.879107 0.797191 0.834001 O\n0.896241 0.635192 0.582133 O\n0.942840 0.417430 0.191376 O\n0.945897 0.332424 0.601333 O\n0.949600 0.128152 0.445474 O\n0.948170 0.113737 0.898267 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.0117417030433344,
"density_atomic": 0.0881263345977723,
"volume": 907.7876705656413,
"volume_molar": 6.833531415423502,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -609.40430105,
"energy_per_atom": -7.617553763125,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -562.95630105,
"band_gap": 0.3858000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9979223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.029000Z",
"spacegroup": 1
},
{
"id": "mp-756019",
"created_at": "2022-09-04T14:48:18.382169Z",
"structure_string": "Li3 Si2 Ni2 O8\n1.0\n4.965421 0.000000 0.000000\n0.046942 -5.343502 0.000000\n0.013917 -0.000603 -6.415100\nLi Si Ni O\n3 2 2 8\ndirect\n0.497125 0.168429 0.992459 Li\n0.999864 0.819550 0.503461 Li\n0.005416 0.343324 0.240913 Li\n0.996157 0.326830 0.745547 Si\n0.488226 0.680934 0.248052 Si\n0.998335 0.824613 0.984843 Ni\n0.502023 0.170336 0.493790 Ni\n0.100911 0.191832 0.961712 O\n0.666870 0.274756 0.732416 O\n0.064082 0.620863 0.743196 O\n0.122423 0.187726 0.531217 O\n0.596392 0.840829 0.453587 O\n0.594886 0.382583 0.266932 O\n0.157231 0.681132 0.244615 O\n0.610194 0.819949 0.045078 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.1450410345058164,
"density_atomic": 0.08812634848274342,
"volume": 170.21016141315835,
"volume_molar": 6.833530338749068,
"formula_full": "Li3 Si2 Ni2 O8",
"formula_reduced": "Li3Si2(NiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -102.24065472,
"energy_per_atom": -6.816043648,
"energy_above_hull": null,
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"energy_uncorrected": -91.66265472,
"band_gap": 1.0103000000000002,
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"is_magnetic": true,
"total_magnetization": 5.0003917,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.124000Z",
"spacegroup": 1
},
{
"id": "mp-1043839",
"created_at": "2022-09-04T14:47:22.824639Z",
"structure_string": "La2 Mg2 Fe4 O12\n1.0\n5.353975 0.000000 0.000000\n0.000000 5.495753 0.000000\n0.000000 0.000000 7.712881\nLa Mg Fe O\n2 2 4 12\ndirect\n0.007285 0.717189 0.000000 La\n0.507285 0.282811 0.500000 La\n0.473494 0.194100 0.000000 Mg\n0.973494 0.805900 0.500000 Mg\n0.999480 0.249771 0.248069 Fe\n0.499480 0.750229 0.748069 Fe\n0.999480 0.249771 0.751931 Fe\n0.499480 0.750229 0.251931 Fe\n0.369104 0.728909 0.500000 O\n0.807526 0.551374 0.691688 O\n0.807526 0.551374 0.308312 O\n0.307526 0.448626 0.808312 O\n0.307526 0.448626 0.191688 O\n0.869104 0.271091 0.000000 O\n0.075795 0.205211 0.500000 O\n0.730157 0.017864 0.304011 O\n0.730157 0.017864 0.695989 O\n0.230157 0.982136 0.195989 O\n0.230157 0.982136 0.804011 O\n0.575795 0.794789 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mg-O",
"density": 5.427653143057256,
"density_atomic": 0.08812716924584137,
"volume": 226.94476823835777,
"volume_molar": 6.833466695384839,
"formula_full": "La2 Mg2 Fe4 O12",
"formula_reduced": "LaMg(FeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -153.84530928,
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"energy_above_hull": null,
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"energy_uncorrected": -136.57730928,
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"total_magnetization": 18.0015687,
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"updated_at": "2021-11-28T01:38:03.702000Z",
"spacegroup": 31
},
{
"id": "mp-1044464",
"created_at": "2022-09-04T14:39:24.678594Z",
"structure_string": "Ca2 Pr2 Cu4 O12\n1.0\n5.439367 0.000000 0.000000\n0.000000 5.460406 0.000000\n0.000000 0.000000 7.640873\nCa Pr Cu O\n2 2 4 12\ndirect\n0.490715 0.205412 0.000000 Ca\n0.990715 0.794588 0.500000 Ca\n0.007962 0.712538 0.000000 Pr\n0.507962 0.287462 0.500000 Pr\n0.000314 0.249146 0.750274 Cu\n0.000314 0.249146 0.249726 Cu\n0.500314 0.750854 0.250274 Cu\n0.500314 0.750854 0.749726 Cu\n0.070836 0.232818 0.500000 O\n0.220216 0.969892 0.787203 O\n0.220216 0.969892 0.212797 O\n0.283798 0.466610 0.208741 O\n0.283798 0.466610 0.791259 O\n0.421868 0.736215 0.500000 O\n0.570836 0.767182 0.000000 O\n0.720216 0.030108 0.712797 O\n0.720216 0.030108 0.287203 O\n0.783798 0.533390 0.708741 O\n0.783798 0.533390 0.291259 O\n0.921868 0.263785 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Pr",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-O-Pr",
"density": 5.913216432162404,
"density_atomic": 0.08812795998934629,
"volume": 226.94273193680849,
"volume_molar": 6.833405380912041,
"formula_full": "Ca2 Pr2 Cu4 O12",
"formula_reduced": "CaPr(CuO3)2",
"formula_anonymous": "ABC2D6",
"energy": -130.9822389,
"energy_per_atom": -6.549111945,
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"band_gap": 0.0,
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"total_magnetization": 0.0016547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.482000Z",
"spacegroup": 31
},
{
"id": "mp-1177049",
"created_at": "2022-09-04T14:41:47.179482Z",
"structure_string": "Li6 Co3 Ni1 P6 O24\n1.0\n8.412915 0.000000 0.000000\n3.873878 7.540099 0.000000\n3.915950 2.410391 7.155204\nLi Co Ni P O\n6 3 1 6 24\ndirect\n0.974825 0.008169 0.994748 Li\n0.246776 0.650686 0.850403 Li\n0.522899 0.506777 0.489808 Li\n0.765887 0.341890 0.156305 Li\n0.338800 0.158099 0.763352 Li\n0.159340 0.767921 0.340066 Li\n0.856871 0.860954 0.853163 Co\n0.645557 0.645628 0.639711 Co\n0.351608 0.352253 0.352497 Co\n0.143616 0.145971 0.145882 Ni\n0.947650 0.549696 0.249168 P\n0.550617 0.251173 0.949468 P\n0.250782 0.950148 0.545567 P\n0.749019 0.041835 0.457836 P\n0.457567 0.748698 0.039156 P\n0.043946 0.460415 0.750299 P\n0.871399 0.510277 0.697061 O\n0.686318 0.882320 0.490314 O\n0.951069 0.735499 0.082579 O\n0.471640 0.694569 0.881991 O\n0.757212 0.571269 0.408176 O\n0.970459 0.390665 0.193097 O\n0.741676 0.096347 0.930142 O\n0.550404 0.421812 0.765070 O\n0.406438 0.755111 0.573599 O\n0.808818 0.005007 0.619319 O\n0.908675 0.057014 0.265668 O\n0.631371 0.795781 0.995435 O\n0.388437 0.195750 0.972726 O\n0.095988 0.931693 0.741466 O\n0.191909 0.973655 0.389620 O\n0.592214 0.237082 0.435544 O\n0.436423 0.591311 0.234246 O\n0.269466 0.912402 0.059101 O\n0.031748 0.618316 0.802208 O\n0.236036 0.431008 0.589872 O\n0.515648 0.310195 0.113696 O\n0.053734 0.269087 0.909618 O\n0.314760 0.111797 0.509912 O\n0.112398 0.510722 0.313114 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Co",
"Ni",
"P",
"O"
],
"chemical_system": "Co-Li-Ni-O-P",
"density": 3.098632687500337,
"density_atomic": 0.08812810300795527,
"volume": 453.8847272860193,
"volume_molar": 6.833394291326552,
"formula_full": "Li6 Co3 Ni1 P6 O24",
"formula_reduced": "Li6Co3Ni(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -281.41923447,
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"updated_at": "2021-11-28T01:35:26.079000Z",
"spacegroup": 1
},
{
"id": "mp-698703",
"created_at": "2022-09-04T14:42:59.509702Z",
"structure_string": "Li15 Mn21 O43\n1.0\n-5.892821 0.000000 0.000000\n-2.785085 -5.194815 0.000000\n-0.398234 -0.389538 29.283188\nLi Mn O\n15 21 43\ndirect\n0.130141 0.119762 0.982832 Li\n0.467132 0.454794 0.819298 Li\n0.159468 0.697702 0.912188 Li\n0.791933 0.788785 0.649496 Li\n0.114079 0.115380 0.483094 Li\n0.191204 0.190032 0.669055 Li\n0.162128 0.180595 0.853678 Li\n0.440891 0.442016 0.321863 Li\n0.507099 0.506992 0.690138 Li\n0.666886 0.666105 0.415610 Li\n0.826521 0.833150 0.146792 Li\n0.845757 0.844164 0.515667 Li\n0.191321 0.185620 0.354569 Li\n0.509252 0.502457 0.185602 Li\n0.837864 0.839213 0.019212 Li\n0.514296 0.518618 0.001281 Mn\n0.658348 0.669834 0.916240 Mn\n0.849653 0.835035 0.836888 Mn\n0.003989 0.999196 0.749992 Mn\n0.687304 0.158073 0.914349 Mn\n0.492043 0.016408 0.746842 Mn\n0.334917 0.333704 0.584619 Mn\n0.022569 0.485387 0.746894 Mn\n0.831105 0.354229 0.581252 Mn\n0.510994 0.513238 0.500392 Mn\n0.354898 0.829703 0.581346 Mn\n0.156479 0.695103 0.413240 Mn\n0.491762 0.017150 0.246756 Mn\n0.838824 0.841911 0.335832 Mn\n0.674078 0.162864 0.415520 Mn\n0.998472 0.996889 0.249748 Mn\n0.163659 0.168509 0.165711 Mn\n0.337907 0.339190 0.082581 Mn\n0.016627 0.491933 0.246911 Mn\n0.836916 0.339661 0.083701 Mn\n0.338445 0.838248 0.084112 Mn\n0.511975 0.483352 0.884008 O\n0.787961 0.356973 0.956431 O\n0.363191 0.786384 0.957517 O\n0.952982 0.543370 0.874617 O\n0.538148 0.975216 0.876028 O\n0.831192 0.824626 0.716956 O\n0.117515 0.679460 0.789802 O\n0.799152 0.850516 0.951093 O\n0.689371 0.108403 0.789518 O\n0.995613 0.994441 0.872185 O\n0.317033 0.862357 0.715970 O\n0.864567 0.313236 0.715999 O\n0.164203 0.163929 0.550399 O\n0.464104 0.016344 0.619818 O\n0.167908 0.163682 0.784479 O\n0.017792 0.463453 0.619543 O\n0.333897 0.335651 0.710118 O\n0.644664 0.212169 0.545794 O\n0.213316 0.644675 0.545580 O\n0.480107 0.489828 0.385142 O\n0.776610 0.333178 0.460227 O\n0.504675 0.502801 0.617808 O\n0.330411 0.780732 0.459163 O\n0.666297 0.666969 0.537597 O\n0.001999 0.547591 0.374611 O\n0.808136 0.809466 0.215684 O\n0.547319 0.999868 0.373765 O\n0.117913 0.683039 0.287847 O\n0.851055 0.839030 0.449230 O\n0.024983 0.994628 0.378132 O\n0.683308 0.119612 0.287787 O\n0.308036 0.875206 0.209872 O\n0.013692 0.023378 0.122229 O\n0.876239 0.306992 0.210111 O\n0.150472 0.205950 0.047292 O\n0.184469 0.183245 0.284799 O\n0.453172 0.022489 0.123839 O\n0.012960 0.459671 0.124635 O\n0.318506 0.321543 0.201497 O\n0.665438 0.213154 0.042138 O\n0.214933 0.659956 0.043232 O\n0.524236 0.467451 0.118516 O\n0.672089 0.660932 0.051113 O\n",
"nsites": 79,
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"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O",
"density": 3.6043998234883343,
"density_atomic": 0.08812830159829661,
"volume": 896.420316371182,
"volume_molar": 6.833378892798722,
"formula_full": "Li15 Mn21 O43",
"formula_reduced": "Li15Mn21O43",
"formula_anonymous": "A15B21C43",
"energy": -591.43468662,
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"updated_at": "2021-11-28T01:36:00.725000Z",
"spacegroup": 1
},
{
"id": "mp-755101",
"created_at": "2022-09-04T14:48:26.294081Z",
"structure_string": "Fe6 O7 F5\n1.0\n-4.710508 -0.037883 0.001346\n0.036903 4.708791 -6.178591\n-0.039182 -4.682168 -3.065195\nFe O F\n6 7 5\ndirect\n0.557457 0.651420 0.179724 Fe\n0.484371 0.002033 0.499465 Fe\n0.511560 0.345380 0.814995 Fe\n0.975251 0.684943 0.660285 Fe\n0.980288 0.316156 0.352262 Fe\n0.991237 0.987978 0.001113 Fe\n0.803530 0.444461 0.624976 O\n0.801922 0.766686 0.965663 O\n0.805232 0.093152 0.295064 O\n0.685615 0.777285 0.462158 O\n0.702943 0.422289 0.124535 O\n0.307273 0.236332 0.540952 O\n0.186899 0.905134 0.704034 O\n0.696540 0.106213 0.801203 F\n0.301831 0.568167 0.875978 F\n0.303374 0.894616 0.196096 F\n0.202824 0.228765 0.036789 F\n0.201852 0.568989 0.364706 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.4069750297840935,
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"volume": 204.24626274044775,
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"formula_full": "Fe6 O7 F5",
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"energy": -129.08396778,
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"updated_at": "2021-11-28T01:39:46.548000Z",
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},
{
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