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{
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"results": [
{
"id": "mp-1213488",
"created_at": "2022-09-04T14:46:23.623727Z",
"structure_string": "Cs4 W12 I12 Cl16\n1.0\n5.371114 -9.303043 0.000000\n5.371114 9.303043 0.000000\n0.000000 0.000000 16.079701\nCs W I Cl\n4 12 12 16\ndirect\n0.000000 0.000000 0.998264 Cs\n0.000000 0.000000 0.498264 Cs\n0.666667 0.333333 0.712773 Cs\n0.333333 0.666667 0.212773 Cs\n0.479637 0.675184 0.779280 W\n0.195547 0.520363 0.779280 W\n0.804453 0.324816 0.279280 W\n0.324816 0.804453 0.779280 W\n0.675184 0.479637 0.279280 W\n0.520363 0.195547 0.279280 W\n0.469623 0.813373 0.645360 W\n0.343750 0.530377 0.645360 W\n0.656250 0.186627 0.145360 W\n0.186627 0.656250 0.645360 W\n0.813373 0.469623 0.145360 W\n0.530377 0.343750 0.145360 W\n0.973163 0.299189 0.873569 I\n0.326026 0.026837 0.873569 I\n0.673974 0.700811 0.373569 I\n0.700811 0.673974 0.873569 I\n0.299189 0.973163 0.373569 I\n0.026837 0.326026 0.373569 I\n0.676376 0.046277 0.550035 I\n0.369901 0.323624 0.550035 I\n0.630099 0.953723 0.050035 I\n0.953723 0.630099 0.550035 I\n0.046277 0.676376 0.050035 I\n0.323624 0.369901 0.050035 I\n0.613261 0.688305 0.646937 Cl\n0.075045 0.386739 0.646937 Cl\n0.924955 0.311695 0.146937 Cl\n0.311695 0.924955 0.646937 Cl\n0.688305 0.613261 0.146937 Cl\n0.386739 0.075045 0.146937 Cl\n0.666667 0.333333 0.021429 Cl\n0.333333 0.666667 0.521429 Cl\n0.666667 0.333333 0.402485 Cl\n0.333333 0.666667 0.902485 Cl\n0.595040 0.943108 0.777570 Cl\n0.348068 0.404960 0.777570 Cl\n0.651932 0.056892 0.277570 Cl\n0.056892 0.651932 0.777570 Cl\n0.943108 0.595040 0.277570 Cl\n0.404960 0.348068 0.277570 Cl\n",
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],
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"volume": 1606.9314960295576,
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"formula_full": "Cs4 W12 I12 Cl16",
"formula_reduced": "CsW3I3Cl4",
"formula_anonymous": "AB3C3D4",
"energy": -253.16698837,
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"updated_at": "2021-11-28T01:37:33.132000Z",
"spacegroup": 159
},
{
"id": "mp-1233675",
"created_at": "2022-09-04T14:46:23.624641Z",
"structure_string": "Mg1 Nb2 Te4 Cl10 O1\n1.0\n7.115448 -0.132538 0.295296\n2.303764 8.524786 1.321169\n-0.387416 -0.102910 9.361534\nMg Nb Te Cl O\n1 2 4 10 1\ndirect\n0.188206 0.343785 0.727244 Mg\n0.503918 0.660116 0.619816 Nb\n0.490861 0.370185 0.354217 Nb\n0.218584 0.905569 0.140247 Te\n0.051055 0.203616 0.004799 Te\n0.927640 0.801678 0.018053 Te\n0.812709 0.079809 0.838853 Te\n0.449689 0.182361 0.194876 Cl\n0.387906 0.483005 0.824034 Cl\n0.788914 0.197298 0.430862 Cl\n0.161028 0.514716 0.291168 Cl\n0.616003 0.522338 0.179580 Cl\n0.331629 0.199394 0.549014 Cl\n0.855081 0.474303 0.720356 Cl\n0.658417 0.795451 0.452607 Cl\n0.191527 0.801285 0.564869 Cl\n0.549208 0.803807 0.813148 Cl\n0.502807 0.496996 0.504828 O\n",
"nsites": 18,
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"elements": [
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"Nb",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-Mg-Nb-O-Te",
"density": 3.163770974018639,
"density_atomic": 0.03143293408155533,
"volume": 572.6477825231817,
"volume_molar": 19.158697512535937,
"formula_full": "Mg1 Nb2 Te4 Cl10 O1",
"formula_reduced": "MgNb2Te4Cl10O",
"formula_anonymous": "ABC2D4E10",
"energy": -83.65208838000001,
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"updated_at": "2021-11-28T01:37:34.276000Z",
"spacegroup": 1
},
{
"id": "mp-1191873",
"created_at": "2022-09-04T14:46:23.625355Z",
"structure_string": "Sm6 Mn2 Ga2 S14\n1.0\n4.987305 -8.638265 0.000000\n4.987305 8.638265 0.000000\n0.000000 0.000000 6.066393\nSm Mn Ga S\n6 2 2 14\ndirect\n0.765805 0.140988 0.245445 Sm\n0.375183 0.234195 0.245445 Sm\n0.859012 0.624817 0.245445 Sm\n0.234195 0.859012 0.745445 Sm\n0.624817 0.765805 0.745445 Sm\n0.140988 0.375183 0.745445 Sm\n0.000000 0.000000 0.022858 Mn\n0.000000 0.000000 0.522858 Mn\n0.666667 0.333333 0.668859 Ga\n0.333333 0.666667 0.168859 Ga\n0.852216 0.093664 0.796540 S\n0.241448 0.147784 0.796540 S\n0.906336 0.758552 0.796540 S\n0.147784 0.906336 0.296540 S\n0.758552 0.852216 0.296540 S\n0.093664 0.241448 0.296540 S\n0.905202 0.420309 0.509754 S\n0.515107 0.094798 0.509754 S\n0.579691 0.484893 0.509754 S\n0.094798 0.579691 0.009754 S\n0.484893 0.905202 0.009754 S\n0.420309 0.515107 0.009754 S\n0.666667 0.333333 0.040068 S\n0.333333 0.666667 0.540068 S\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ga-Mn-S-Sm",
"density": 5.084198577074129,
"density_atomic": 0.04591538738761893,
"volume": 522.7005883102184,
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"formula_full": "Sm6 Mn2 Ga2 S14",
"formula_reduced": "Sm3MnGaS7",
"formula_anonymous": "ABC3D7",
"energy": -154.41843946,
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"updated_at": "2021-11-28T01:37:35.009000Z",
"spacegroup": 173
},
{
"id": "mp-765082",
"created_at": "2022-09-04T14:46:23.627364Z",
"structure_string": "Li8 V16 P16 O60\n1.0\n7.062026 5.384306 0.000000\n-7.062026 5.384306 0.000000\n0.000000 3.483163 17.983101\nLi V P O\n8 16 16 60\ndirect\n0.462777 0.019490 0.742111 Li\n0.342613 0.443821 0.928171 Li\n0.556179 0.657387 0.571829 Li\n0.019490 0.462777 0.242111 Li\n0.980510 0.537223 0.757889 Li\n0.443821 0.342613 0.428171 Li\n0.657387 0.556179 0.071829 Li\n0.537223 0.980510 0.257889 Li\n0.954925 0.857589 0.570300 V\n0.906630 0.274676 0.935839 V\n0.000000 0.500000 0.500000 V\n0.857589 0.954925 0.070300 V\n0.812660 0.187340 0.750000 V\n0.543796 0.456204 0.750000 V\n0.044810 0.955190 0.750000 V\n0.274676 0.906630 0.435839 V\n0.725324 0.093370 0.564161 V\n0.955190 0.044810 0.250000 V\n0.456204 0.543796 0.250000 V\n0.187340 0.812660 0.250000 V\n0.142411 0.045075 0.929700 V\n0.093370 0.725324 0.064161 V\n0.045075 0.142411 0.429700 V\n0.500000 0.000000 0.000000 V\n0.775586 0.904950 0.899145 P\n0.978832 0.686973 0.897839 P\n0.702105 0.843133 0.681165 P\n0.904950 0.775586 0.399145 P\n0.686973 0.978832 0.397839 P\n0.767200 0.463560 0.620495 P\n0.843133 0.702105 0.181165 P\n0.536440 0.232800 0.879505 P\n0.463560 0.767200 0.120495 P\n0.156867 0.297895 0.818835 P\n0.232800 0.536440 0.379505 P\n0.313027 0.021168 0.602161 P\n0.095050 0.224414 0.600855 P\n0.297895 0.156867 0.318835 P\n0.021168 0.313027 0.102161 P\n0.224414 0.095050 0.100855 P\n0.832664 0.974421 0.816752 O\n0.873793 0.834876 0.687241 O\n0.811891 0.736546 0.914259 O\n0.601216 0.874825 0.923767 O\n0.931865 0.515386 0.929404 O\n0.974421 0.832664 0.316752 O\n0.698072 0.840339 0.593965 O\n0.898034 0.613368 0.581333 O\n0.989901 0.323770 0.810008 O\n0.834876 0.873793 0.187241 O\n0.575397 0.709639 0.730458 O\n0.736546 0.811891 0.414259 O\n0.874825 0.601216 0.423767 O\n0.515386 0.931865 0.429404 O\n0.798637 0.424065 0.702283 O\n0.275669 0.969125 0.686958 O\n0.883384 0.012895 0.947548 O\n0.097124 0.789773 0.941135 O\n0.660664 0.214373 0.930021 O\n0.840339 0.698072 0.093965 O\n0.517062 0.401985 0.871957 O\n0.613368 0.898034 0.081333 O\n0.598015 0.482938 0.628043 O\n0.785627 0.339336 0.569979 O\n0.210227 0.902876 0.558865 O\n0.987105 0.116616 0.552452 O\n0.323770 0.989901 0.310008 O\n0.709639 0.575397 0.230458 O\n0.030875 0.724331 0.813042 O\n0.575935 0.201363 0.797717 O\n0.424065 0.798637 0.202283 O\n0.969125 0.275669 0.186958 O\n0.290361 0.424603 0.769542 O\n0.676230 0.010099 0.689992 O\n0.012895 0.883384 0.447548 O\n0.789773 0.097124 0.441135 O\n0.214373 0.660664 0.430021 O\n0.401985 0.517062 0.371957 O\n0.386632 0.101966 0.918667 O\n0.482938 0.598015 0.128043 O\n0.159661 0.301928 0.906035 O\n0.339336 0.785627 0.069979 O\n0.902876 0.210227 0.058865 O\n0.116616 0.987105 0.052452 O\n0.724331 0.030875 0.313042 O\n0.201363 0.575935 0.297717 O\n0.484614 0.068135 0.570596 O\n0.125175 0.398784 0.576233 O\n0.263454 0.188109 0.585741 O\n0.424603 0.290361 0.269542 O\n0.165124 0.126207 0.812759 O\n0.010099 0.676230 0.189992 O\n0.101966 0.386632 0.418667 O\n0.301928 0.159661 0.406035 O\n0.025579 0.167336 0.683248 O\n0.068135 0.484614 0.070596 O\n0.398784 0.125175 0.076233 O\n0.188109 0.263454 0.085741 O\n0.126207 0.165124 0.312759 O\n0.167336 0.025579 0.183248 O\n",
"nsites": 100,
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"elements": [
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],
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"volume": 1367.582783867652,
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"formula_full": "Li8 V16 P16 O60",
"formula_reduced": "Li2V4P4O15",
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"spacegroup": 15
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{
"id": "mp-30682",
"created_at": "2022-09-04T14:46:23.974781Z",
"structure_string": "Zr4 Ga4\n1.0\n-1.948235 1.948235 10.269132\n1.948235 -1.948235 10.269132\n1.948235 1.948235 -10.269132\nZr Ga\n4 4\ndirect\n0.447341 0.947341 0.500000 Zr\n0.052659 0.552659 0.500000 Zr\n0.697341 0.697341 0.000000 Zr\n0.302659 0.302659 0.000000 Zr\n0.164952 0.164952 0.000000 Ga\n0.585048 0.085048 0.500000 Ga\n0.914952 0.414952 0.500000 Ga\n0.835048 0.835048 0.000000 Ga\n",
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"density": 6.856706575798078,
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"volume": 155.91087540213894,
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"formula_full": "Zr4 Ga4",
"formula_reduced": "ZrGa",
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"energy": -51.31446948,
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"spacegroup": 141
},
{
"id": "mp-623006",
"created_at": "2022-09-04T14:46:23.618407Z",
"structure_string": "U1 Ga5 Ir1\n1.0\n4.348252 0.000000 0.000000\n0.000000 4.348252 0.000000\n0.000000 0.000000 6.745776\nU Ga Ir\n1 5 1\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.702981 Ga\n0.000000 0.500000 0.702981 Ga\n0.500000 0.000000 0.297019 Ga\n0.000000 0.500000 0.297019 Ga\n0.000000 0.000000 0.500000 Ir\n",
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"formula_full": "U1 Ga5 Ir1",
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"energy": -38.34613756,
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"updated_at": "2021-11-28T01:37:31.513000Z",
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},
{
"id": "mp-983358",
"created_at": "2022-09-04T14:46:23.619544Z",
"structure_string": "Hf1 Al1 Fe2\n1.0\n0.000000 3.012911 3.012911\n3.012911 0.000000 3.012911\n3.012911 3.012911 0.000000\nHf Al Fe\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n",
"nsites": 4,
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],
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"formula_full": "Hf1 Al1 Fe2",
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"spacegroup": 225
},
{
"id": "mp-1178207",
"created_at": "2022-09-04T14:46:23.620598Z",
"structure_string": "Li8 Cr12 Cu4 O32\n1.0\n5.897320 5.901526 0.000000\n-5.897320 5.901526 0.000000\n0.000000 0.020342 8.324998\nLi Cr Cu O\n8 12 4 32\ndirect\n0.000933 0.247948 0.872781 Li\n0.249152 0.000886 0.627524 Li\n0.752052 0.999067 0.127219 Li\n0.999114 0.750848 0.372476 Li\n0.495170 0.749136 0.874785 Li\n0.250864 0.504830 0.125215 Li\n0.746410 0.495147 0.622630 Li\n0.504853 0.253590 0.377370 Li\n0.127015 0.125513 0.252767 Cr\n0.378167 0.125720 0.999600 Cr\n0.622733 0.122739 0.747649 Cr\n0.374817 0.874861 0.251737 Cr\n0.624143 0.875035 0.502070 Cr\n0.874487 0.872985 0.747233 Cr\n0.373274 0.626726 0.500000 Cr\n0.125139 0.625183 0.748263 Cr\n0.874280 0.621833 0.000400 Cr\n0.124965 0.375858 0.497930 Cr\n0.877261 0.377267 0.252351 Cr\n0.624821 0.375179 0.000000 Cr\n0.877899 0.122101 0.500000 Cu\n0.125167 0.874833 0.000000 Cu\n0.626515 0.624513 0.248246 Cu\n0.375487 0.373485 0.751754 Cu\n0.122348 0.138490 0.481199 O\n0.898730 0.136051 0.255381 O\n0.606384 0.130896 0.989026 O\n0.143183 0.118407 0.019910 O\n0.385496 0.132326 0.765943 O\n0.362730 0.109779 0.241957 O\n0.636771 0.104366 0.508921 O\n0.863949 0.101270 0.744619 O\n0.144680 0.887500 0.240457 O\n0.369200 0.894481 0.014475 O\n0.636508 0.878287 0.731665 O\n0.606643 0.874531 0.269204 O\n0.861510 0.877652 0.518801 O\n0.386203 0.865508 0.488372 O\n0.112500 0.855320 0.759543 O\n0.881593 0.856817 0.980090 O\n0.381244 0.646802 0.260871 O\n0.610259 0.643984 0.491200 O\n0.890221 0.637270 0.758043 O\n0.353198 0.618756 0.739129 O\n0.105519 0.630800 0.985525 O\n0.134492 0.613797 0.511628 O\n0.867674 0.614504 0.234057 O\n0.644701 0.611906 0.001742 O\n0.356016 0.389741 0.508800 O\n0.125469 0.393357 0.730796 O\n0.869104 0.393616 0.010974 O\n0.895634 0.363229 0.491079 O\n0.640336 0.384237 0.236319 O\n0.121713 0.363492 0.268335 O\n0.388094 0.355299 0.998258 O\n0.615763 0.359664 0.763681 O\n",
"nsites": 56,
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"elements": [
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"O"
],
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"formula_full": "Li8 Cr12 Cu4 O32",
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{
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{
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{
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{
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