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{
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"results": [
{
"id": "mp-1218141",
"created_at": "2022-09-04T14:40:02.570261Z",
"structure_string": "Ta2 O5\n1.0\n-0.156866 3.397157 -0.005157\n-0.030996 -0.003641 3.860131\n8.205895 -0.321759 -0.041244\nTa O\n2 5\ndirect\n0.907262 0.008562 0.980151 Ta\n0.511287 0.996231 0.538261 Ta\n0.992122 0.506614 0.958132 O\n0.493677 0.493482 0.547910 O\n0.472474 0.008580 0.101431 O\n0.982889 0.986187 0.430121 O\n0.580289 0.000344 0.773994 O\n",
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"elements": [
"Ta",
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],
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"density": 6.831685894755988,
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"volume": 107.40836193756338,
"volume_molar": 9.24040391984333,
"formula_full": "Ta2 O5",
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"energy": -70.81312701,
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{
"id": "mp-1983384",
"created_at": "2022-09-04T14:40:01.797426Z",
"structure_string": "Ca12 Co4 Rh4 O24\n1.0\n4.617999 2.666671 3.656031\n-4.616196 -2.672493 7.313727\n4.624551 -8.019067 0.005209\nCa Co Rh O\n12 4 4 24\ndirect\n0.611843 0.566395 0.680241 Ca\n0.615311 0.068233 0.183136 Ca\n0.886681 0.432194 0.182567 Ca\n0.885880 0.932269 0.680709 Ca\n0.251446 0.750724 0.137869 Ca\n0.250413 0.249458 0.636876 Ca\n0.113300 0.564759 0.820321 Ca\n0.114088 0.069351 0.317869 Ca\n0.751154 0.249429 0.864399 Ca\n0.748847 0.750128 0.361464 Ca\n0.387367 0.432517 0.318726 Ca\n0.386677 0.933076 0.819287 Ca\n0.246375 0.751926 0.503856 Co\n0.751867 0.748896 0.995815 Co\n0.256188 0.246816 0.002713 Co\n0.752298 0.248924 0.505697 Co\n0.498232 0.500354 0.000368 Rh\n0.499802 0.000370 0.499175 Rh\n0.999789 0.000275 0.999102 Rh\n0.000326 0.499864 0.499358 Rh\n0.542267 0.306493 0.103530 O\n0.543011 0.806438 0.600506 O\n0.202610 0.484153 0.067452 O\n0.203821 0.974350 0.565528 O\n0.405958 0.371958 0.830973 O\n0.412598 0.877037 0.329005 O\n0.039192 0.804540 0.898523 O\n0.048454 0.309566 0.394727 O\n0.907570 0.372309 0.669540 O\n0.910319 0.876717 0.169678 O\n0.703702 0.477743 0.432744 O\n0.704751 0.978497 0.933245 O\n0.458244 0.693922 0.897394 O\n0.453479 0.192208 0.396522 O\n0.792975 0.520345 0.932912 O\n0.797665 0.026056 0.433073 O\n0.591728 0.627052 0.168916 O\n0.586761 0.123946 0.672018 O\n0.959935 0.195867 0.100235 O\n0.955987 0.691696 0.603019 O\n0.092533 0.628212 0.332017 O\n0.085952 0.121965 0.826003 O\n0.295126 0.521748 0.567252 O\n0.297481 0.021223 0.065640 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"Co",
"Rh",
"O"
],
"chemical_system": "Ca-Co-O-Rh",
"density": 4.63697446203948,
"density_atomic": 0.08124695887304634,
"volume": 541.5587316782264,
"volume_molar": 7.412142981757614,
"formula_full": "Ca12 Co4 Rh4 O24",
"formula_reduced": "Ca3CoRhO6",
"formula_anonymous": "ABC3D6",
"energy": -304.89843552,
"energy_per_atom": -6.929509898181819,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -281.85843552,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.038000Z",
"spacegroup": 1
},
{
"id": "mp-1247615",
"created_at": "2022-09-04T14:40:01.994341Z",
"structure_string": "Ca16 Mn12 Cr4 O44\n1.0\n-0.025575 0.011105 5.424771\n10.837399 -0.043805 -0.053258\n-0.059337 15.496839 0.031752\nCa Mn Cr O\n16 12 4 44\ndirect\n0.011001 0.998040 0.109220 Ca\n0.994647 0.016433 0.629752 Ca\n0.965699 0.542103 0.126843 Ca\n0.997198 0.523103 0.624068 Ca\n0.999906 0.496703 0.390666 Ca\n0.000727 0.497484 0.857719 Ca\n0.007029 0.964146 0.386299 Ca\n0.014454 0.970723 0.874063 Ca\n0.509899 0.236044 0.397803 Ca\n0.506878 0.226389 0.873396 Ca\n0.499110 0.730195 0.385587 Ca\n0.500682 0.739924 0.862970 Ca\n0.467127 0.221298 0.112231 Ca\n0.517839 0.268780 0.631657 Ca\n0.505889 0.779632 0.118212 Ca\n0.510628 0.771374 0.625345 Ca\n0.503833 0.000750 0.502550 Mn\n0.470728 0.506589 0.986790 Mn\n0.504484 0.497153 0.504197 Mn\n0.012792 0.248353 0.511592 Mn\n0.994672 0.743932 0.997572 Mn\n0.005045 0.749578 0.503216 Mn\n0.011442 0.251942 0.754446 Mn\n0.004624 0.752130 0.250247 Mn\n0.003549 0.751421 0.747193 Mn\n0.503779 0.002850 0.750565 Mn\n0.498922 0.514677 0.253544 Mn\n0.508117 0.500385 0.746548 Mn\n0.508262 0.993323 0.994845 Cr\n0.019941 0.238977 0.995629 Cr\n0.880604 0.266939 0.233616 Cr\n0.529072 0.985625 0.255260 Cr\n0.213729 0.109157 0.779033 O\n0.167873 0.582788 0.257836 O\n0.226498 0.612073 0.764495 O\n0.695631 0.392609 0.183586 O\n0.800276 0.397861 0.728371 O\n0.847499 0.918674 0.237784 O\n0.784939 0.893459 0.729647 O\n0.613804 0.168468 0.248839 O\n0.712442 0.148478 0.735287 O\n0.702189 0.661379 0.224729 O\n0.719174 0.644074 0.725626 O\n0.298713 0.358444 0.775031 O\n0.305556 0.851362 0.279361 O\n0.283546 0.861492 0.769661 O\n0.282716 0.357812 0.485818 O\n0.329629 0.348670 0.999621 O\n0.291566 0.858088 0.480890 O\n0.290759 0.841165 0.977617 O\n0.725331 0.142692 0.014459 O\n0.713318 0.148148 0.520550 O\n0.690473 0.629890 0.028519 O\n0.717930 0.641238 0.520134 O\n0.792766 0.391229 0.515502 O\n0.790613 0.883753 0.016285 O\n0.792637 0.895577 0.519713 O\n0.215186 0.109220 0.475534 O\n0.217278 0.098557 0.982004 O\n0.225911 0.609552 0.484552 O\n0.158206 0.584786 0.991867 O\n0.584135 0.016955 0.380323 O\n0.589732 0.005557 0.871137 O\n0.562048 0.489594 0.377191 O\n0.578041 0.515644 0.869841 O\n0.424797 0.486157 0.626347 O\n0.437858 0.996456 0.129495 O\n0.423738 0.994665 0.626003 O\n0.055944 0.225329 0.137815 O\n0.088171 0.235125 0.635181 O\n0.080616 0.749605 0.124849 O\n0.078859 0.746123 0.624651 O\n0.021066 0.289612 0.333326 O\n0.927343 0.283753 0.882794 O\n0.928895 0.747017 0.376069 O\n0.927716 0.745950 0.873849 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.032682229733537,
"density_atomic": 0.08342237888245049,
"volume": 911.026525713091,
"volume_molar": 7.218855228865781,
"formula_full": "Ca16 Mn12 Cr4 O44",
"formula_reduced": "Ca4Mn3CrO11",
"formula_anonymous": "AB3C4D11",
"energy": -592.32037404,
"energy_per_atom": -7.793689132105264,
"energy_above_hull": null,
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"energy_uncorrected": -534.08037404,
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"updated_at": "2021-11-28T01:34:44.234000Z",
"spacegroup": 1
},
{
"id": "mp-849772",
"created_at": "2022-09-04T14:40:01.995449Z",
"structure_string": "Li1 Ti3 Nb1 Cu3 O12\n1.0\n6.452531 0.000000 0.000000\n-2.140224 6.115054 0.000000\n-2.164087 -3.049177 5.343142\nLi Ti Nb Cu O\n1 3 1 3 12\ndirect\n0.954181 0.913545 0.875966 Li\n0.482167 0.482839 0.475970 Ti\n0.003569 0.992387 0.481130 Ti\n0.986849 0.486490 0.981651 Ti\n0.503740 0.000801 0.994725 Nb\n0.499202 0.497788 0.996431 Cu\n0.503604 0.998286 0.500797 Cu\n0.998015 0.502848 0.500484 Cu\n0.179004 0.310940 0.489597 O\n0.521882 0.820995 0.695662 O\n0.131799 0.821862 0.312449 O\n0.309404 0.488587 0.180012 O\n0.691829 0.867975 0.179192 O\n0.172308 0.696443 0.871480 O\n0.821601 0.313435 0.131516 O\n0.696554 0.516120 0.820881 O\n0.301042 0.125547 0.818906 O\n0.875370 0.179721 0.698569 O\n0.489211 0.178793 0.311597 O\n0.817669 0.693594 0.510985 O\n",
"nsites": 20,
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"elements": [
"Li",
"Ti",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Nb-O-Ti",
"density": 4.9311844416643185,
"density_atomic": 0.0948643167833402,
"volume": 210.8274288811654,
"volume_molar": 6.348162263956337,
"formula_full": "Li1 Ti3 Nb1 Cu3 O12",
"formula_reduced": "LiTi3Nb(CuO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -157.42355947,
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"updated_at": "2021-11-28T01:34:52.432000Z",
"spacegroup": 1
},
{
"id": "mp-757432",
"created_at": "2022-09-04T14:40:02.011690Z",
"structure_string": "Li14 V6 P16 O58\n1.0\n9.832334 0.000000 0.000000\n4.879474 8.553610 0.000000\n0.180752 0.097759 13.896344\nLi V P O\n14 6 16 58\ndirect\n0.094284 0.674092 0.565384 Li\n0.333524 0.319207 0.385090 Li\n0.324776 0.329582 0.885191 Li\n0.234013 0.678167 0.062621 Li\n0.674370 0.091363 0.064759 Li\n0.328796 0.763876 0.439599 Li\n0.671358 0.235596 0.564283 Li\n0.343433 0.896652 0.935820 Li\n0.765232 0.334307 0.936451 Li\n0.669338 0.671092 0.614796 Li\n0.906513 0.326036 0.435927 Li\n0.897484 0.767371 0.939194 Li\n0.021368 0.037418 0.002638 Li\n0.001412 0.005325 0.507706 Li\n0.436654 0.564815 0.247680 V\n0.565869 0.434747 0.751810 V\n0.432766 0.003379 0.744749 V\n0.564623 0.994681 0.253822 V\n0.002575 0.434758 0.246619 V\n0.997723 0.564164 0.750929 V\n0.087480 0.219206 0.838232 P\n0.216912 0.084687 0.339010 P\n0.092075 0.682584 0.345410 P\n0.336078 0.333595 0.128494 P\n0.335718 0.335114 0.625850 P\n0.227228 0.680138 0.844336 P\n0.319245 0.774222 0.657494 P\n0.681329 0.087224 0.847654 P\n0.312912 0.916375 0.152359 P\n0.680653 0.223838 0.342987 P\n0.775293 0.312523 0.158259 P\n0.668686 0.662639 0.371749 P\n0.660897 0.672817 0.873876 P\n0.910589 0.316179 0.650849 P\n0.778902 0.915631 0.658452 P\n0.914668 0.774568 0.160450 P\n0.987988 0.233295 0.558684 O\n0.077722 0.253097 0.340633 O\n0.230047 0.986056 0.059736 O\n0.253831 0.075791 0.840930 O\n0.101622 0.368827 0.835636 O\n0.188268 0.334414 0.175427 O\n0.104679 0.520362 0.332848 O\n0.003310 0.774504 0.070860 O\n0.077034 0.669051 0.846671 O\n0.337885 0.187453 0.674628 O\n0.369195 0.097821 0.330842 O\n0.187712 0.482942 0.663115 O\n0.335950 0.331028 0.021156 O\n0.336958 0.326906 0.517692 O\n0.327398 0.488948 0.163854 O\n0.517277 0.104865 0.833307 O\n0.485816 0.188479 0.170155 O\n0.262336 0.657096 0.337959 O\n0.214365 0.783916 0.750368 O\n0.229396 0.772121 0.569460 O\n0.237290 0.766360 0.931633 O\n0.368661 0.515255 0.832659 O\n0.485517 0.332209 0.661828 O\n0.338136 0.747677 0.162378 O\n0.518376 0.372384 0.328686 O\n0.654902 0.082993 0.341671 O\n0.197798 0.013153 0.239391 O\n0.210651 0.986187 0.419689 O\n0.788794 0.013464 0.577876 O\n0.336012 0.920079 0.658373 O\n0.482774 0.628463 0.666691 O\n0.667217 0.249305 0.847225 O\n0.519632 0.663034 0.334215 O\n0.616930 0.466682 0.171941 O\n0.776873 0.225461 0.068900 O\n0.766396 0.230370 0.430426 O\n0.789852 0.205978 0.250452 O\n0.748464 0.329854 0.660650 O\n0.515096 0.818519 0.823776 O\n0.466421 0.918728 0.166671 O\n0.666435 0.520581 0.838847 O\n0.642882 0.690796 0.980892 O\n0.667116 0.663401 0.479122 O\n0.819526 0.514381 0.332785 O\n0.627126 0.903007 0.664098 O\n0.666660 0.810449 0.325155 O\n0.911064 0.344634 0.160855 O\n0.014463 0.206537 0.738398 O\n0.988005 0.210350 0.918804 O\n0.890946 0.480601 0.664158 O\n0.809801 0.675043 0.835905 O\n0.906633 0.623095 0.172203 O\n0.750209 0.920081 0.162823 O\n0.762365 0.997363 0.938425 O\n0.790988 0.991061 0.758799 O\n0.920381 0.749266 0.657337 O\n0.016875 0.766705 0.436288 O\n0.003640 0.790191 0.253424 O\n",
"nsites": 94,
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"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5949611231099756,
"density_atomic": 0.08043058536553238,
"volume": 1168.7096341870295,
"volume_molar": 7.487376515577021,
"formula_full": "Li14 V6 P16 O58",
"formula_reduced": "Li7V3P8O29",
"formula_anonymous": "A3B7C8D29",
"energy": -705.8640163,
"energy_per_atom": -7.509191662765957,
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"band_gap": 0.3580000000000001,
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"updated_at": "2021-11-28T01:34:45.204000Z",
"spacegroup": 1
},
{
"id": "mp-530473",
"created_at": "2022-09-04T14:40:01.910485Z",
"structure_string": "Sr16 Fe16 O45\n1.0\n5.556013 0.000000 0.000000\n0.005791 9.599745 0.000000\n0.003812 3.240295 18.080190\nSr Fe O\n16 16 45\ndirect\n0.500199 0.187598 0.937549 Sr\n0.000397 0.440148 0.687357 Sr\n0.000080 0.686960 0.934396 Sr\n0.498319 0.684639 0.438697 Sr\n0.504493 0.932752 0.690819 Sr\n0.499669 0.566284 0.811495 Sr\n0.995582 0.801126 0.562662 Sr\n0.994269 0.192775 0.432918 Sr\n0.994926 0.949184 0.189160 Sr\n0.001625 0.056595 0.808938 Sr\n0.498441 0.065836 0.311969 Sr\n0.504667 0.424836 0.189264 Sr\n0.503767 0.322917 0.562156 Sr\n0.999811 0.314612 0.067286 Sr\n0.993263 0.557052 0.317736 Sr\n0.506770 0.813914 0.057511 Sr\n0.002835 0.986178 0.005427 Fe\n0.494630 0.248750 0.751992 Fe\n0.996754 0.386253 0.871117 Fe\n0.001278 0.499627 0.499593 Fe\n0.494583 0.496841 0.999980 Fe\n0.497808 0.625703 0.626200 Fe\n0.499103 0.876677 0.873855 Fe\n0.522771 0.995851 0.495791 Fe\n0.520071 0.754942 0.253775 Fe\n0.001869 0.754128 0.747235 Fe\n0.009627 0.874862 0.375347 Fe\n0.979999 0.131229 0.628193 Fe\n0.001440 0.248166 0.251666 Fe\n0.496194 0.124610 0.123011 Fe\n0.495004 0.374993 0.375258 Fe\n0.981573 0.618161 0.122134 Fe\n0.237321 0.424655 0.941120 O\n0.237541 0.297708 0.819199 O\n0.999292 0.565415 0.811304 O\n0.759366 0.945117 0.938220 O\n0.758651 0.297487 0.821945 O\n0.755999 0.421271 0.938960 O\n0.750710 0.690088 0.686832 O\n0.749675 0.559502 0.563441 O\n0.755690 0.817825 0.809258 O\n0.495297 0.436801 0.693793 O\n0.494043 0.686991 0.936167 O\n0.496882 0.061237 0.811189 O\n0.484278 0.823381 0.564857 O\n0.241220 0.951856 0.935777 O\n0.249434 0.559851 0.563813 O\n0.248724 0.686544 0.688411 O\n0.247220 0.814492 0.811023 O\n0.246657 0.943556 0.443360 O\n0.259906 0.181334 0.678762 O\n0.243074 0.810698 0.307241 O\n0.007615 0.690503 0.437626 O\n0.023261 0.940375 0.676919 O\n0.017220 0.299379 0.557579 O\n0.006316 0.059510 0.313913 O\n0.759236 0.936716 0.436381 O\n0.745961 0.064069 0.563662 O\n0.751374 0.192564 0.690568 O\n0.751122 0.816163 0.313978 O\n0.751126 0.185363 0.188643 O\n0.747313 0.442393 0.435603 O\n0.759185 0.074701 0.055192 O\n0.746637 0.308528 0.314552 O\n0.478187 0.925321 0.178212 O\n0.482205 0.186006 0.446025 O\n0.498873 0.314587 0.064042 O\n0.474731 0.563477 0.303187 O\n0.248464 0.306784 0.314159 O\n0.249556 0.441244 0.436366 O\n0.238211 0.082711 0.051836 O\n0.249098 0.185802 0.187909 O\n0.262665 0.570015 0.071637 O\n0.014400 0.447085 0.190780 O\n0.027440 0.810838 0.073886 O\n0.753473 0.562780 0.057528 O\n0.753537 0.685578 0.187161 O\n",
"nsites": 77,
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"elements": [
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"O"
],
"chemical_system": "Fe-O-Sr",
"density": 5.192421745752428,
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"volume": 964.3305828401881,
"volume_molar": 7.541992868878512,
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