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{
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{
"id": "mp-1095890",
"created_at": "2022-09-04T14:40:31.543399Z",
"structure_string": "Ca1 Mg1 In2\n1.0\n-6.002995 7.022277 10.284828\n6.002995 -7.022277 10.284828\n6.002995 7.022277 -10.284828\nCa Mg In\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Mg\n0.000000 0.234992 0.234992 In\n0.000000 0.765008 0.765008 In\n",
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{
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"structure_string": "Zr1 Zn2 Pd1\n1.0\n-5.209125 5.614036 8.483321\n5.209125 -5.614036 8.483321\n5.209125 5.614036 -8.483321\nZr Zn Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.268142 0.268142 Zn\n0.000000 0.731858 0.731858 Zn\n0.000000 0.500000 0.500000 Pd\n",
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"spacegroup": 71
},
{
"id": "mp-758195",
"created_at": "2022-09-04T14:40:34.326850Z",
"structure_string": "Li12 V4 O12 F4\n1.0\n-1.784628 0.061075 4.847963\n8.451747 0.228649 4.783314\n0.097276 5.847460 0.110159\nLi V O F\n12 4 12 4\ndirect\n0.383391 0.120829 0.126596 Li\n0.883365 0.620839 0.126604 Li\n0.116642 0.379159 0.873396 Li\n0.616612 0.879171 0.873404 Li\n0.375283 0.133830 0.630899 Li\n0.875243 0.633847 0.630901 Li\n0.124762 0.366148 0.369098 Li\n0.624721 0.866168 0.369098 Li\n0.867965 0.128636 0.375969 Li\n0.367980 0.628654 0.376008 Li\n0.632015 0.371345 0.623992 Li\n0.132030 0.871365 0.624027 Li\n0.389264 0.635093 0.880747 V\n0.610739 0.364899 0.119255 V\n0.889319 0.135133 0.880731 V\n0.110680 0.864871 0.119275 V\n0.727096 0.499783 0.897932 O\n0.227074 0.999777 0.897942 O\n0.772921 0.000225 0.102058 O\n0.272902 0.500219 0.102068 O\n0.525884 0.247528 0.886138 O\n0.025824 0.747502 0.886134 O\n0.974172 0.252501 0.113867 O\n0.474111 0.752477 0.113868 O\n0.502785 0.264900 0.359828 O\n0.002754 0.764886 0.359863 O\n0.997252 0.235114 0.640130 O\n0.497216 0.735100 0.640173 O\n0.744661 0.005967 0.628243 F\n0.244665 0.505953 0.628236 F\n0.755336 0.494046 0.371769 F\n0.255337 0.994034 0.371753 F\n",
"nsites": 32,
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"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.185568117537097,
"density_atomic": 0.11060125161072479,
"volume": 289.32764805074794,
"volume_molar": 5.4449119447542,
"formula_full": "Li12 V4 O12 F4",
"formula_reduced": "Li3VO3F",
"formula_anonymous": "ABC3D3",
"energy": -209.95486803,
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"total_magnetization": 2.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.074000Z",
"spacegroup": 2
},
{
"id": "mp-1147648",
"created_at": "2022-09-04T14:40:32.606716Z",
"structure_string": "Sr2 Co1 Se1 O2\n1.0\n4.041310 0.000000 0.000000\n0.000000 4.041310 0.000000\n0.000000 0.000000 6.942435\nSr Co Se O\n2 1 1 2\ndirect\n0.500000 0.500000 0.739598 Sr\n0.500000 0.500000 0.260402 Sr\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Se\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 6,
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"elements": [
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"Se",
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],
"chemical_system": "Co-O-Se-Sr",
"density": 5.054499594673226,
"density_atomic": 0.05291698564371724,
"volume": 113.38514329590072,
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"formula_full": "Sr2 Co1 Se1 O2",
"formula_reduced": "Sr2CoSeO2",
"formula_anonymous": "ABC2D2",
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"band_gap": 0.3422999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.741000Z",
"spacegroup": 123
},
{
"id": "mp-1028321",
"created_at": "2022-09-04T14:40:34.346387Z",
"structure_string": "Mg14 V1 Sn1\n1.0\n6.290653 0.000000 -0.000000\n-3.145327 5.447865 -0.000000\n-0.000000 0.000000 10.380946\nMg V Sn\n14 1 1\ndirect\n0.167135 0.833567 0.125000 Mg\n0.165424 0.832712 0.625000 Mg\n0.666433 0.332865 0.125000 Mg\n0.667288 0.334576 0.625000 Mg\n0.666433 0.833567 0.125000 Mg\n0.667288 0.832712 0.625000 Mg\n0.331400 0.168600 0.369937 Mg\n0.331400 0.168600 0.880063 Mg\n0.331400 0.662801 0.369937 Mg\n0.331400 0.662801 0.880063 Mg\n0.837199 0.168600 0.369937 Mg\n0.837199 0.168600 0.880063 Mg\n0.833333 0.666667 0.374164 Mg\n0.833333 0.666667 0.875836 Mg\n0.166667 0.333333 0.125000 V\n0.166667 0.333333 0.625000 Sn\n",
"nsites": 16,
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"elements": [
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"Sn"
],
"chemical_system": "Mg-Sn-V",
"density": 2.3800902348690403,
"density_atomic": 0.04497394495689578,
"volume": 355.76154182904844,
"volume_molar": 13.390288011807234,
"formula_full": "Mg14 V1 Sn1",
"formula_reduced": "Mg14VSn",
"formula_anonymous": "ABC14",
"energy": -34.76040378,
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"updated_at": "2021-11-28T01:35:03.879000Z",
"spacegroup": 187
},
{
"id": "mp-1979856",
"created_at": "2022-09-04T14:40:34.362459Z",
"structure_string": "Mn4 Zn1 Cu3 O12\n1.0\n-0.113451 0.090712 6.399267\n5.990776 -0.081898 -2.239843\n-2.983691 5.231356 -2.005882\nMn Zn Cu O\n4 1 3 12\ndirect\n0.500028 0.000044 0.000099 Mn\n0.999958 0.999913 0.499960 Mn\n0.500046 0.499971 0.499949 Mn\n0.000023 0.500082 0.000028 Mn\n0.999946 0.000281 0.000140 Zn\n0.000034 0.500016 0.499975 Cu\n0.499745 0.999890 0.499786 Cu\n0.500073 0.499890 0.999930 Cu\n0.139366 0.829376 0.319254 O\n0.860777 0.170709 0.680878 O\n0.507325 0.821301 0.681113 O\n0.163865 0.298799 0.462403 O\n0.321584 0.473075 0.182432 O\n0.296284 0.137321 0.821398 O\n0.175634 0.692298 0.869032 O\n0.678390 0.526869 0.817581 O\n0.492712 0.178699 0.319006 O\n0.836110 0.701189 0.537560 O\n0.703733 0.862689 0.178616 O\n0.824368 0.307588 0.130861 O\n",
"nsites": 20,
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"elements": [
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"Zn",
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"O"
],
"chemical_system": "Cu-Mn-O-Zn",
"density": 5.562918225110572,
"density_atomic": 0.10033267125958101,
"volume": 199.3368635452348,
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"formula_full": "Mn4 Zn1 Cu3 O12",
"formula_reduced": "Mn4Zn(CuO4)3",
"formula_anonymous": "AB3C4D12",
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"updated_at": "2021-11-28T01:34:57.706000Z",
"spacegroup": 12
},
{
"id": "mp-1571056",
"created_at": "2022-09-04T14:40:34.389646Z",
"structure_string": "Li4 Mn4 Fe2 O12\n1.0\n5.121650 0.061028 -0.000266\n-2.521051 4.458631 -0.000269\n-0.000532 -0.000934 10.273123\nLi Mn Fe O\n4 4 2 12\ndirect\n0.127979 0.629597 0.750176 Li\n0.370403 0.872019 0.249822 Li\n0.639306 0.140121 0.749884 Li\n0.859877 0.360694 0.250117 Li\n0.667116 0.332891 0.000001 Mn\n0.833157 0.166835 0.500000 Mn\n0.159299 0.840691 0.500000 Mn\n0.340424 0.659580 0.000000 Mn\n0.501112 0.498882 0.500000 Fe\n0.998388 0.001620 0.000000 Fe\n0.155023 0.164050 0.596655 O\n0.344659 0.334523 0.095979 O\n0.665484 0.655348 0.904021 O\n0.835944 0.844970 0.403344 O\n0.003679 0.652335 0.101918 O\n0.959856 0.315430 0.889351 O\n0.152582 0.503087 0.398580 O\n0.496906 0.847413 0.601420 O\n0.347671 0.996327 0.898082 O\n0.540388 0.183828 0.389333 O\n0.816168 0.459608 0.610667 O\n0.684577 0.040151 0.110649 O\n",
"nsites": 22,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 3.87549643571015,
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"volume": 236.17295356700637,
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"formula_full": "Li4 Mn4 Fe2 O12",
"formula_reduced": "Li2Mn2FeO6",
"formula_anonymous": "AB2C2D6",
"energy": -163.50184432999998,
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"spacegroup": 20
},
{
"id": "mp-1041405",
"created_at": "2022-09-04T14:40:34.276275Z",
"structure_string": "Mn8 Zn4 Cu8 O32\n1.0\n6.403259 0.000000 -0.056772\n0.000000 8.304935 0.000000\n-0.011735 0.000000 11.883688\nMn Zn Cu O\n8 4 8 32\ndirect\n0.099053 0.461045 0.845198 Mn\n0.099053 0.038955 0.345198 Mn\n0.611639 0.090939 0.131603 Mn\n0.900947 0.961045 0.654802 Mn\n0.388361 0.909061 0.868397 Mn\n0.388361 0.590939 0.368397 Mn\n0.611639 0.409061 0.631603 Mn\n0.900947 0.538955 0.154802 Mn\n0.110344 0.167110 0.050098 Zn\n0.889656 0.832890 0.949902 Zn\n0.889656 0.667110 0.449902 Zn\n0.110344 0.332890 0.550098 Zn\n0.761903 0.175405 0.864869 Cu\n0.387685 0.053337 0.631709 Cu\n0.612315 0.946663 0.368291 Cu\n0.238097 0.824595 0.135131 Cu\n0.761903 0.324595 0.364869 Cu\n0.387685 0.446663 0.131709 Cu\n0.238097 0.675405 0.635131 Cu\n0.612315 0.553337 0.868291 Cu\n0.034491 0.231376 0.393723 O\n0.670812 0.014345 0.590632 O\n0.188842 0.579093 0.470513 O\n0.811158 0.079093 0.029487 O\n0.034491 0.268624 0.893723 O\n0.965509 0.768624 0.606277 O\n0.089539 0.101296 0.616175 O\n0.515885 0.899408 0.139215 O\n0.515885 0.600592 0.639215 O\n0.320669 0.867509 0.728524 O\n0.679331 0.367509 0.771476 O\n0.484115 0.100592 0.860785 O\n0.910461 0.898704 0.383825 O\n0.875630 0.533301 0.297827 O\n0.414862 0.280776 0.584945 O\n0.414862 0.219224 0.084945 O\n0.124370 0.033301 0.202173 O\n0.484115 0.399408 0.360785 O\n0.124370 0.466699 0.702173 O\n0.811158 0.420907 0.529487 O\n0.670812 0.485655 0.090632 O\n0.679331 0.132492 0.271476 O\n0.965509 0.731376 0.106277 O\n0.089539 0.398704 0.116175 O\n0.188842 0.920907 0.970513 O\n0.585138 0.780776 0.915055 O\n0.329187 0.985655 0.409368 O\n0.329187 0.514345 0.909368 O\n0.910461 0.601296 0.883825 O\n0.585138 0.719224 0.415055 O\n0.320669 0.632491 0.228524 O\n0.875630 0.966699 0.797827 O\n",
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"elements": [
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"volume": 631.9529493754218,
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"formula_full": "Mn8 Zn4 Cu8 O32",
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"spacegroup": 14
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{
"id": "mp-1519937",
"created_at": "2022-09-04T14:40:31.508120Z",
"structure_string": "Sr4 Nd4 Eu4 Nb4 O24\n1.0\n8.518851 0.000000 0.000000\n0.000000 8.487829 0.000000\n0.000000 0.000000 8.495129\nSr Nd Eu Nb O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.250000 Nd\n0.750000 0.250000 0.750000 Nd\n0.250000 0.750000 0.750000 Nd\n0.500000 0.500000 0.000000 Eu\n-0.000000 -0.000000 0.500000 Eu\n-0.000000 -0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.750000 Nb\n0.250000 0.750000 0.250000 Nb\n0.750000 0.250000 0.250000 Nb\n0.980680 0.200168 0.290576 O\n0.019320 0.799832 0.290576 O\n0.019320 0.200168 0.709424 O\n0.980680 0.799832 0.709424 O\n0.289456 0.980324 0.201305 O\n0.289456 0.019676 0.798695 O\n0.710544 0.019676 0.201305 O\n0.710544 0.980324 0.798695 O\n0.201455 0.289577 0.980496 O\n0.798545 0.289577 0.019504 O\n0.201455 0.710423 0.019504 O\n0.798545 0.710423 0.980496 O\n0.519320 0.299832 0.209424 O\n0.480680 0.700168 0.209424 O\n0.480680 0.299832 0.790576 O\n0.519320 0.700168 0.790576 O\n0.210544 0.519676 0.298695 O\n0.210544 0.480324 0.701305 O\n0.789456 0.480324 0.298695 O\n0.789456 0.519676 0.701305 O\n0.298545 0.210423 0.519504 O\n0.701455 0.210423 0.480496 O\n0.298545 0.789577 0.480496 O\n0.701455 0.789577 0.519504 O\n",
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"volume": 614.2534745902719,
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"formula_full": "Sr4 Nd4 Eu4 Nb4 O24",
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{
"id": "mp-24550",
"created_at": "2022-09-04T14:40:34.279066Z",
"structure_string": "Mn4 As4 H8 O20\n1.0\n5.188787 -0.067621 -1.318569\n-0.960308 5.153959 6.298141\n1.058549 -5.045905 8.942178\nMn As H O\n4 4 8 20\ndirect\n0.500045 0.500116 0.499901 Mn\n0.999872 0.499896 0.999894 Mn\n0.500093 0.999946 0.999988 Mn\n0.000044 0.000061 0.500019 Mn\n0.567306 0.590786 0.158891 As\n0.567418 0.090944 0.658896 As\n0.432562 0.409063 0.841085 As\n0.432516 0.909132 0.341113 As\n0.880975 0.624371 0.673947 H\n0.880993 0.124357 0.173972 H\n0.049799 0.160683 0.041322 H\n0.049775 0.660712 0.541307 H\n0.118989 0.375675 0.326055 H\n0.118985 0.875687 0.826079 H\n0.950297 0.839301 0.958746 H\n0.950287 0.339335 0.458735 H\n0.108661 0.820384 0.929269 O\n0.108653 0.320399 0.429259 O\n0.891366 0.179590 0.070756 O\n0.891341 0.679618 0.570756 O\n0.336811 0.398342 0.679656 O\n0.336672 0.898276 0.179718 O\n0.284195 0.543705 0.880197 O\n0.284273 0.043879 0.380210 O\n0.663327 0.601728 0.320253 O\n0.663318 0.101724 0.820299 O\n0.715688 0.456084 0.119802 O\n0.715761 0.956268 0.619816 O\n0.769607 0.505754 0.838601 O\n0.769612 0.005602 0.338706 O\n0.331318 0.193138 0.961056 O\n0.331255 0.693156 0.461045 O\n0.230231 0.494214 0.161294 O\n0.230400 0.994412 0.661347 O\n0.668780 0.806795 0.039022 O\n0.668776 0.306864 0.538988 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Mn",
"As",
"H",
"O"
],
"chemical_system": "As-H-Mn-O",
"density": 3.485026701768866,
"density_atomic": 0.08915072504987176,
"volume": 403.81051281255714,
"volume_molar": 6.755010412569451,
"formula_full": "Mn4 As4 H8 O20",
"formula_reduced": "MnAsH2O5",
"formula_anonymous": "ABC2D5",
"energy": -241.31436958,
"energy_per_atom": -6.703176932777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.90236958,
"band_gap": 1.2142,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.553000Z",
"spacegroup": 15
},
{
"id": "mp-1096162",
"created_at": "2022-09-04T14:40:31.663083Z",
"structure_string": "Mg2 Cd1 Ga1\n1.0\n-5.520032 5.951147 8.421434\n5.520032 -5.951147 8.421434\n5.520032 5.951147 -8.421434\nMg Cd Ga\n2 1 1\ndirect\n0.000000 0.245625 0.245625 Mg\n0.000000 0.754375 0.754375 Mg\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Cd",
"Ga"
],
"chemical_system": "Cd-Ga-Mg",
"density": 0.34625113078598735,
"density_atomic": 0.003614695157617059,
"volume": 1106.5940074008754,
"volume_molar": 166.6016219185138,
"formula_full": "Mg2 Cd1 Ga1",
"formula_reduced": "Mg2CdGa",
"formula_anonymous": "ABC2",
"energy": -2.57092258,
"energy_per_atom": -0.642730645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.57092258,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1475153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.535000Z",
"spacegroup": 71
},
{
"id": "mp-1206695",
"created_at": "2022-09-04T14:40:32.668390Z",
"structure_string": "Li1 V1 Bi1\n1.0\n-3.136457 -3.136457 0.000000\n-3.136457 0.000000 -3.136457\n0.000000 -3.136457 -3.136457\nLi V Bi\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Li",
"V",
"Bi"
],
"chemical_system": "Bi-Li-V",
"density": 7.181072137247282,
"density_atomic": 0.04861533083073202,
"volume": 61.70892902992567,
"volume_molar": 12.38732855890209,
"formula_full": "Li1 V1 Bi1",
"formula_reduced": "LiVBi",
"formula_anonymous": "ABC",
"energy": -13.98565824,
"energy_per_atom": -4.6618860799999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.98565824,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0020125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.987000Z",
"spacegroup": 216
}
]
}