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{
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"results": [
{
"id": "mp-1651001",
"created_at": "2022-09-04T14:39:26.351130Z",
"structure_string": "Li14 Mn10 O24\n1.0\n-0.180600 -0.107788 6.019923\n6.553109 7.392734 -2.062467\n-3.405294 7.468063 0.121547\nLi Mn O\n14 10 24\ndirect\n0.166724 0.333291 0.833331 Li\n0.166658 0.833270 0.333325 Li\n0.666744 0.333269 0.833350 Li\n0.666762 0.833286 0.333357 Li\n0.166599 0.333353 0.333333 Li\n0.166572 0.833341 0.833347 Li\n0.514202 0.511739 0.000389 Li\n0.496404 0.999797 0.504030 Li\n0.837004 0.666898 0.162503 Li\n0.819255 0.154934 0.666187 Li\n0.002831 0.498226 0.007914 Li\n0.007092 0.992583 0.511528 Li\n0.326323 0.674013 0.155182 Li\n0.330576 0.168412 0.658713 Li\n0.666847 0.833252 0.833386 Mn\n0.666740 0.333402 0.333146 Mn\n0.997519 0.994793 0.001584 Mn\n0.995376 0.495961 0.500628 Mn\n0.337998 0.170750 0.166117 Mn\n0.335755 0.671873 0.665043 Mn\n0.491831 0.996513 0.997140 Mn\n0.488459 0.496426 0.500225 Mn\n0.844899 0.170365 0.166376 Mn\n0.841484 0.670126 0.669594 Mn\n0.847976 0.162520 0.933538 O\n0.803142 0.642841 0.439387 O\n0.485369 0.504147 0.733120 O\n0.530264 0.023869 0.227338 O\n0.347954 0.161390 0.929608 O\n0.347560 0.659710 0.425909 O\n0.985386 0.505303 0.737131 O\n0.985808 0.006944 0.240744 O\n0.145018 0.310197 0.095209 O\n0.181209 0.826503 0.577850 O\n0.152090 0.840162 0.088775 O\n0.188275 0.356473 0.571465 O\n0.689190 0.332722 0.097405 O\n0.688038 0.832034 0.598396 O\n0.645133 0.834637 0.068292 O\n0.644141 0.333941 0.569337 O\n0.508637 0.490758 0.267393 O\n0.509947 0.991996 0.762312 O\n0.823141 0.674741 0.904356 O\n0.824722 0.175920 0.399303 O\n0.965727 0.483805 0.271925 O\n0.966986 0.985675 0.768003 O\n0.366079 0.680958 0.898668 O\n0.367554 0.182882 0.394805 O\n",
"nsites": 48,
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"volume": 442.54217384121915,
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"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.81782063,
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"updated_at": "2021-11-28T01:34:37.505000Z",
"spacegroup": 2
},
{
"id": "mp-1097048",
"created_at": "2022-09-04T14:39:26.353572Z",
"structure_string": "La2 Cu2 O4 F2\n1.0\n-2.795249 2.795249 4.004328\n2.795249 -2.795249 4.004328\n2.795249 2.795249 -4.004328\nLa Cu O F\n2 2 4 2\ndirect\n0.750000 0.250000 0.500000 La\n0.250000 0.750000 0.500000 La\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.810926 0.310926 0.121852 O\n0.310926 0.189074 0.500000 O\n0.189074 0.689074 0.878148 O\n0.689074 0.810926 0.500000 O\n0.750000 0.750000 0.000000 F\n0.250000 0.250000 0.000000 F\n",
"nsites": 10,
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"elements": [
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"O",
"F"
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"chemical_system": "Cu-F-La-O",
"density": 6.725715280093551,
"density_atomic": 0.07990415501295911,
"volume": 125.14993742663529,
"volume_molar": 7.536705392883899,
"formula_full": "La2 Cu2 O4 F2",
"formula_reduced": "LaCuO2F",
"formula_anonymous": "ABCD2",
"energy": -67.80622358,
"energy_per_atom": -6.780622358,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.652000Z",
"spacegroup": 140
},
{
"id": "mp-552552",
"created_at": "2022-09-04T14:39:26.360705Z",
"structure_string": "Na4 C1 O4\n1.0\n4.302425 -3.128275 0.000000\n4.302425 3.128275 0.000000\n2.027870 0.000000 4.917795\nNa C O\n4 1 4\ndirect\n0.573234 0.055448 0.573234 Na\n0.573234 0.573234 0.055448 Na\n0.055448 0.573234 0.573234 Na\n0.177139 0.177139 0.177139 Na\n0.960203 0.960203 0.960203 C\n0.843087 0.843087 0.843087 O\n0.752469 0.128412 0.128412 O\n0.128412 0.128412 0.752469 O\n0.128412 0.752469 0.128412 O\n",
"nsites": 9,
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"elements": [
"Na",
"C",
"O"
],
"chemical_system": "C-Na-O",
"density": 2.1069556248641375,
"density_atomic": 0.06798668415827545,
"volume": 132.3788637646701,
"volume_molar": 8.857823902663409,
"formula_full": "Na4 C1 O4",
"formula_reduced": "Na4CO4",
"formula_anonymous": "AB4C4",
"energy": -49.01105642,
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"total_magnetization": 1.4e-06,
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"updated_at": "2021-11-28T01:34:24.574000Z",
"spacegroup": 160
},
{
"id": "mp-1180175",
"created_at": "2022-09-04T14:39:26.363715Z",
"structure_string": "Np8 S4 O40\n1.0\n14.181449 0.000000 -1.864452\n0.000000 5.509178 0.000000\n-0.246225 0.000000 14.605769\nNp S O\n8 4 40\ndirect\n0.343831 0.813447 0.657790 Np\n0.656169 0.813447 0.842210 Np\n0.656169 0.186552 0.342210 Np\n0.343831 0.186552 0.157790 Np\n0.137303 0.319712 0.669895 Np\n0.862697 0.319712 0.830105 Np\n0.862697 0.680288 0.330105 Np\n0.137303 0.680288 0.169895 Np\n0.249625 0.626143 0.863587 S\n0.750375 0.626143 0.636413 S\n0.750375 0.373857 0.136413 S\n0.249625 0.373857 0.363587 S\n0.169001 0.779056 0.870116 O\n0.830999 0.779056 0.629884 O\n0.830999 0.220944 0.129884 O\n0.169001 0.220944 0.370116 O\n0.299954 0.524294 0.947312 O\n0.700046 0.524294 0.552688 O\n0.700046 0.475706 0.052688 O\n0.299954 0.475706 0.447312 O\n0.317083 0.743898 0.806074 O\n0.682917 0.743898 0.693926 O\n0.682917 0.256102 0.193926 O\n0.317083 0.256102 0.306074 O\n0.211347 0.390922 0.800899 O\n0.788652 0.390922 0.699101 O\n0.788652 0.609078 0.199101 O\n0.211347 0.609078 0.300899 O\n0.450441 0.642032 0.643580 O\n0.549559 0.642032 0.856420 O\n0.549559 0.357968 0.356420 O\n0.450441 0.357968 0.143580 O\n0.063788 0.240566 0.561620 O\n0.936212 0.240566 0.938380 O\n0.936212 0.759434 0.438380 O\n0.063788 0.759434 0.061620 O\n0.261515 0.548983 0.634567 O\n0.738485 0.548983 0.865433 O\n0.738485 0.451017 0.365433 O\n0.261515 0.451017 0.134567 O\n0.408597 0.090006 0.681390 O\n0.591403 0.090006 0.818610 O\n0.591403 0.909994 0.318610 O\n0.408597 0.909994 0.181390 O\n0.070668 0.592144 0.682563 O\n0.929332 0.592144 0.817437 O\n0.929332 0.407856 0.317437 O\n0.070668 0.407856 0.182563 O\n0.215879 0.039963 0.658927 O\n0.784121 0.039963 0.841073 O\n0.784121 0.960037 0.341073 O\n0.215879 0.960037 0.158927 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
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"S",
"O"
],
"chemical_system": "Np-O-S",
"density": 3.8855595278023407,
"density_atomic": 0.04567043210981686,
"volume": 1138.5922488091064,
"volume_molar": 13.186082289564196,
"formula_full": "Np8 S4 O40",
"formula_reduced": "Np2SO10",
"formula_anonymous": "AB2C10",
"energy": -445.0049116300001,
"energy_per_atom": -8.557786762115386,
"energy_above_hull": null,
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"energy_uncorrected": -417.52491163,
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"updated_at": "2021-11-28T01:34:37.499000Z",
"spacegroup": 13
},
{
"id": "mp-1184957",
"created_at": "2022-09-04T14:39:26.366030Z",
"structure_string": "K1 Rb1 O3\n1.0\n5.002601 0.000000 0.000000\n0.000000 5.002601 0.000000\n0.000000 0.000000 5.002601\nK Rb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
"K",
"Rb",
"O"
],
"chemical_system": "K-O-Rb",
"density": 2.2888242955632343,
"density_atomic": 0.03993764088966538,
"volume": 125.1951764956113,
"volume_molar": 15.078859506592298,
"formula_full": "K1 Rb1 O3",
"formula_reduced": "KRbO3",
"formula_anonymous": "ABC3",
"energy": -18.61113506,
"energy_per_atom": -3.722227012,
"energy_above_hull": null,
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"energy_uncorrected": -16.55013506,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.268000Z",
"spacegroup": 221
},
{
"id": "mp-1003316",
"created_at": "2022-09-04T14:39:26.374616Z",
"structure_string": "K1 Mn4 O8\n1.0\n-4.982598 4.982598 1.499531\n4.982598 -4.982598 1.499531\n4.982598 4.982598 -1.499531\nK Mn O\n1 4 8\ndirect\n0.500000 0.500000 0.000000 K\n0.349552 0.833751 0.183303 Mn\n0.833751 0.650448 0.484199 Mn\n0.166249 0.349552 0.515801 Mn\n0.650448 0.166249 0.816697 Mn\n0.166759 0.543286 0.710046 O\n0.543286 0.833241 0.376527 O\n0.456714 0.166759 0.623473 O\n0.833241 0.456714 0.289954 O\n0.846598 0.201772 0.048370 O\n0.201772 0.153402 0.355174 O\n0.153402 0.798228 0.951630 O\n0.798228 0.846598 0.644826 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 4.3137970623038555,
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"volume": 148.91112287103567,
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"formula_full": "K1 Mn4 O8",
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"formula_anonymous": "AB4C8",
"energy": -102.52685442,
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"updated_at": "2021-11-28T01:34:30.052000Z",
"spacegroup": 87
},
{
"id": "mp-1186415",
"created_at": "2022-09-04T14:39:26.708227Z",
"structure_string": "Pa1 Tc3\n1.0\n-2.090764 2.090764 3.849997\n2.090764 -2.090764 3.849997\n2.090764 2.090764 -3.849997\nPa Tc\n1 3\ndirect\n0.000000 0.000000 0.000000 Pa\n0.749998 0.250000 0.499999 Tc\n0.250000 0.749998 0.499999 Tc\n0.499999 0.499999 0.000000 Tc\n",
"nsites": 4,
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"elements": [
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],
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"volume": 67.31787674138916,
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"spacegroup": 139
},
{
"id": "mp-757841",
"created_at": "2022-09-04T14:39:26.364642Z",
"structure_string": "Li4 V2 Si14 O32\n1.0\n-3.076930 0.086124 6.599496\n9.120742 6.555281 6.432256\n-4.120424 6.563151 0.142049\nLi V Si O\n4 2 14 32\ndirect\n0.445046 0.194532 0.965227 Li\n0.944952 0.694609 0.465612 Li\n0.926808 0.354897 0.801672 Li\n0.426595 0.854780 0.301635 Li\n0.454912 0.685100 0.536993 V\n0.954947 0.185076 0.036749 V\n0.052891 0.100480 0.657300 Si\n0.552842 0.600288 0.157729 Si\n0.297583 0.418528 0.215347 Si\n0.797574 0.918703 0.715058 Si\n0.627920 0.096189 0.256152 Si\n0.127982 0.596148 0.756285 Si\n0.233934 0.061521 0.265601 Si\n0.733886 0.561523 0.765936 Si\n0.866737 0.413018 0.225596 Si\n0.366726 0.913218 0.725353 Si\n0.550677 0.292705 0.462564 Si\n0.050666 0.792878 0.962318 Si\n0.456070 0.408429 0.807539 Si\n0.955993 0.908516 0.307312 Si\n0.656165 0.165947 0.076695 O\n0.156266 0.665811 0.576714 O\n0.874140 0.030283 0.702339 O\n0.374086 0.530119 0.202753 O\n0.223634 0.130210 0.088797 O\n0.723493 0.630363 0.589261 O\n0.239615 0.028169 0.709434 O\n0.739524 0.527981 0.209952 O\n0.595082 0.166379 0.435220 O\n0.095221 0.666542 0.935101 O\n0.374555 0.365495 0.012627 O\n0.874458 0.865591 0.512401 O\n0.993218 0.207107 0.763295 O\n0.493164 0.706971 0.263566 O\n0.456602 0.023819 0.281731 O\n0.956558 0.523851 0.782025 O\n0.065032 0.433016 0.278495 O\n0.565015 0.933245 0.778236 O\n0.470314 0.308795 0.681596 O\n0.970176 0.808928 0.181328 O\n0.916362 0.345761 0.049913 O\n0.416335 0.845831 0.549815 O\n0.104002 0.124378 0.440831 O\n0.603937 0.624220 0.941303 O\n0.324704 0.511484 0.749927 O\n0.824789 0.011609 0.249619 O\n0.383514 0.341727 0.360913 O\n0.883551 0.841879 0.860588 O\n0.741271 0.349507 0.397380 O\n0.241159 0.849793 0.897220 O\n0.669675 0.442020 0.776520 O\n0.169640 0.942035 0.276431 O\n",
"nsites": 52,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.4620448026226245,
"density_atomic": 0.07450464841247245,
"volume": 697.9430291666868,
"volume_molar": 8.08290608481264,
"formula_full": "Li4 V2 Si14 O32",
"formula_reduced": "Li2VSi7O16",
"formula_anonymous": "AB2C7D16",
"energy": -416.99412013,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:29.951000Z",
"spacegroup": 1
},
{
"id": "mp-861616",
"created_at": "2022-09-04T14:39:26.390582Z",
"structure_string": "Li1 Sc2 Ir1\n1.0\n0.000000 3.275502 3.275502\n3.275502 0.000000 3.275502\n3.275502 3.275502 0.000000\nLi Sc Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
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],
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"density": 6.82948967833659,
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"volume": 70.2851542846316,
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"formula_full": "Li1 Sc2 Ir1",
"formula_reduced": "LiSc2Ir",
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"spacegroup": 225
},
{
"id": "mp-757499",
"created_at": "2022-09-04T14:39:26.470380Z",
"structure_string": "Li2 Fe3 Co1 O8\n1.0\n6.031725 0.000000 0.002279\n0.000000 5.909245 0.000000\n2.939292 2.954622 4.174716\nLi Fe Co O\n2 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Co\n0.205962 0.755288 0.012181 O\n0.205962 0.232530 0.012181 O\n0.213179 0.730657 0.538685 O\n0.212231 0.228546 0.542907 O\n0.787769 0.771454 0.457093 O\n0.786821 0.269343 0.461314 O\n0.794038 0.767470 0.987819 O\n0.794038 0.244712 0.987819 O\n",
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"elements": [
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"O"
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"density_atomic": 0.09411159146555308,
"volume": 148.75957129175006,
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"formula_full": "Li2 Fe3 Co1 O8",
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{
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"structure_string": "Lu1 Tc2 W1\n1.0\n0.000000 3.222680 3.222680\n3.222680 0.000000 3.222680\n3.222680 3.222680 0.000000\nLu Tc W\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n0.000000 0.000000 0.000000 W\n",
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"elements": [
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"Tc",
"W"
],
"chemical_system": "Lu-Tc-W",
"density": 13.762885037537298,
"density_atomic": 0.05975557697605816,
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"formula_full": "Lu1 Tc2 W1",
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{
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"structure_string": "Mg2 Be6\n1.0\n2.733801 -4.735083 0.000000\n2.733801 4.735083 0.000000\n0.000000 0.000000 3.627891\nMg Be\n2 6\ndirect\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.131646 0.263293 0.250000 Be\n0.131646 0.868354 0.250000 Be\n0.736707 0.868354 0.250000 Be\n0.263293 0.131646 0.750000 Be\n0.868354 0.131646 0.750000 Be\n0.868354 0.736707 0.750000 Be\n",
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"formula_full": "Mg2 Be6",
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]
}