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{
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{
"id": "mp-724971",
"created_at": "2022-09-04T14:44:06.616943Z",
"structure_string": "K2 Hg2 Br6 O2\n1.0\n2.040017 -8.836358 0.000000\n2.040017 8.836358 0.000000\n0.000000 0.000000 9.788758\nK Hg Br O\n2 2 6 2\ndirect\n0.716970 0.283030 0.144413 K\n0.283030 0.716970 0.644413 K\n0.991493 0.008507 0.325847 Hg\n0.008507 0.991493 0.825847 Hg\n0.849767 0.150233 0.394449 Br\n0.150233 0.849767 0.894449 Br\n0.140732 0.859268 0.417141 Br\n0.859268 0.140732 0.917141 Br\n0.483771 0.516229 0.640029 Br\n0.516229 0.483771 0.140029 Br\n0.665879 0.334121 0.400121 O\n0.334121 0.665879 0.900121 O\n",
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{
"id": "mp-1225330",
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"structure_string": "Dy4 Cd1 S7\n1.0\n1.919782 6.369712 0.000000\n-1.919782 6.369712 0.000000\n0.000000 2.985484 11.204711\nDy Cd S\n4 1 7\ndirect\n0.693502 0.693502 0.199496 Dy\n0.307207 0.307207 0.803858 Dy\n0.000059 0.000059 0.002566 Dy\n0.114917 0.114917 0.571287 Dy\n0.884627 0.884627 0.421015 Cd\n0.741272 0.741272 0.647503 S\n0.258145 0.258145 0.350785 S\n0.340516 0.340516 0.049655 S\n0.659751 0.659751 0.948539 S\n0.039067 0.039067 0.217628 S\n0.960633 0.960633 0.785474 S\n0.500304 0.500304 0.502194 S\n",
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"updated_at": "2021-11-28T01:36:37.898000Z",
"spacegroup": 8
},
{
"id": "mp-1210677",
"created_at": "2022-09-04T14:44:06.283082Z",
"structure_string": "Mg10 Ir15\n1.0\n2.625395 9.355464 0.000000\n-2.625395 9.355464 0.000000\n0.000000 1.066609 8.491703\nMg Ir\n10 15\ndirect\n0.720389 0.720389 0.085756 Mg\n0.279611 0.279611 0.914244 Mg\n0.445681 0.445681 0.382589 Mg\n0.554319 0.554319 0.617411 Mg\n0.708974 0.708974 0.446530 Mg\n0.291026 0.291026 0.553470 Mg\n0.577479 0.577479 0.007823 Mg\n0.422521 0.422521 0.992177 Mg\n0.978517 0.978517 0.181360 Mg\n0.021483 0.021483 0.818640 Mg\n0.130294 0.130294 0.029849 Ir\n0.869706 0.869706 0.970151 Ir\n0.581644 0.083259 0.227115 Ir\n0.418356 0.916741 0.772885 Ir\n0.916741 0.418356 0.772885 Ir\n0.083259 0.581644 0.227115 Ir\n0.000000 0.000000 0.500000 Ir\n0.783876 0.783876 0.742046 Ir\n0.216124 0.216124 0.257954 Ir\n0.863780 0.863780 0.465377 Ir\n0.136220 0.136220 0.534623 Ir\n0.357078 0.824802 0.298055 Ir\n0.642922 0.175198 0.701945 Ir\n0.175198 0.642922 0.701945 Ir\n0.824802 0.357078 0.298055 Ir\n",
"nsites": 25,
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"elements": [
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"density": 12.445021896966164,
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"volume": 417.142824623913,
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"formula_full": "Mg10 Ir15",
"formula_reduced": "Mg2Ir3",
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"updated_at": "2021-11-28T01:36:31.514000Z",
"spacegroup": 12
},
{
"id": "mp-1212303",
"created_at": "2022-09-04T14:44:06.649439Z",
"structure_string": "K8 Mo2 C8 N8 O4\n1.0\n5.873447 0.000000 -2.973752\n-5.710437 0.000000 -6.046331\n0.000000 12.355416 0.000000\nK Mo C N O\n8 2 8 8 4\ndirect\n0.074766 0.739512 0.467247 K\n0.925234 0.260488 0.532753 K\n0.425234 0.760488 0.967247 K\n0.574766 0.239512 0.032753 K\n0.145577 0.503595 0.222776 K\n0.854423 0.496405 0.777224 K\n0.354423 0.996405 0.722776 K\n0.645577 0.003595 0.277224 K\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.644792 0.428278 0.350633 C\n0.355208 0.571722 0.649367 C\n0.855208 0.071722 0.850633 C\n0.144792 0.928278 0.149367 C\n0.864743 0.724138 0.987449 C\n0.135257 0.275862 0.012551 C\n0.635257 0.775862 0.487449 C\n0.364743 0.224138 0.512551 C\n0.713588 0.366779 0.278411 N\n0.286412 0.633221 0.721589 N\n0.786412 0.133221 0.778411 N\n0.213588 0.866779 0.221589 N\n0.783413 0.578108 0.989569 N\n0.216587 0.421892 0.010431 N\n0.716587 0.921892 0.489569 N\n0.283413 0.078108 0.510431 N\n0.745079 0.498202 0.575764 O\n0.254921 0.501798 0.424236 O\n0.754921 0.001798 0.075764 O\n0.245079 0.998202 0.924236 O\n",
"nsites": 30,
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"elements": [
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"C",
"N",
"O"
],
"chemical_system": "C-K-Mo-N-O",
"density": 1.9888002997972647,
"density_atomic": 0.04625432292135872,
"volume": 648.5880260533874,
"volume_molar": 13.019627960480154,
"formula_full": "K8 Mo2 C8 N8 O4",
"formula_reduced": "K4MoC4(N2O)2",
"formula_anonymous": "AB2C4D4E4",
"energy": -212.3834977,
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"updated_at": "2021-11-28T01:36:29.391000Z",
"spacegroup": 14
},
{
"id": "mp-1027663",
"created_at": "2022-09-04T14:44:06.306991Z",
"structure_string": "Te4 Mo3 W1 Se4\n1.0\n1.719835 -2.978841 0.000000\n1.719835 2.978841 0.000000\n0.000000 0.000000 39.089047\nTe Mo W Se\n4 3 1 4\ndirect\n0.333333 0.666667 0.705271 Te\n0.666667 0.333333 0.422193 Te\n0.666667 0.333333 0.517039 Te\n0.333333 0.666667 0.609839 Te\n0.333333 0.666667 0.093927 Mo\n0.333333 0.666667 0.469625 Mo\n0.666667 0.333333 0.281796 Mo\n0.666667 0.333333 0.657595 W\n0.333333 0.666667 0.323641 Se\n0.666667 0.333333 0.052106 Se\n0.666667 0.333333 0.135759 Se\n0.333333 0.666667 0.239957 Se\n",
"nsites": 12,
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"density_atomic": 0.029961397217407464,
"volume": 400.51536692114087,
"volume_molar": 20.099665967851315,
"formula_full": "Te4 Mo3 W1 Se4",
"formula_reduced": "Te4Mo3WSe4",
"formula_anonymous": "AB3C4D4",
"energy": -80.38778373,
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"updated_at": "2021-11-28T01:36:33.967000Z",
"spacegroup": 156
},
{
"id": "mp-1518530",
"created_at": "2022-09-04T14:44:06.334238Z",
"structure_string": "Na1 La1 Y1 Sb1 O6\n1.0\n-0.000000 -4.164535 -4.164535\n4.164535 0.000000 -4.164535\n4.164535 -4.164535 -0.000000\nNa La Y Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Y\n0.000000 -0.000000 -0.000000 Sb\n0.762514 0.237486 0.237486 O\n0.237486 0.762514 0.762514 O\n0.762514 0.237486 0.762514 O\n0.237486 0.762514 0.237486 O\n0.762514 0.762514 0.237486 O\n0.237486 0.237486 0.762514 O\n",
"nsites": 10,
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"elements": [
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"density": 5.386199516358434,
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"volume": 144.45399089551165,
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"formula_full": "Na1 La1 Y1 Sb1 O6",
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{
"id": "mp-1246441",
"created_at": "2022-09-04T14:44:06.344848Z",
"structure_string": "Ru8 Pb12 N16\n1.0\n6.625746 0.000000 0.000000\n0.000000 10.240288 0.000000\n0.000000 0.000000 10.134154\nRu Pb N\n8 12 16\ndirect\n0.750000 0.500000 0.764422 Ru\n0.750000 0.000000 0.735578 Ru\n0.250000 0.500000 0.235578 Ru\n0.250000 0.000000 0.264422 Ru\n0.799698 0.250000 0.750000 Ru\n0.700302 0.750000 0.750000 Ru\n0.200302 0.750000 0.250000 Ru\n0.299698 0.250000 0.250000 Ru\n0.811664 0.156365 0.388107 Pb\n0.688336 0.843635 0.388107 Pb\n0.811664 0.343635 0.111893 Pb\n0.688336 0.656365 0.111893 Pb\n0.188336 0.843635 0.611893 Pb\n0.311664 0.156365 0.611893 Pb\n0.188336 0.656365 0.888107 Pb\n0.311664 0.343635 0.888107 Pb\n0.750000 0.500000 0.420853 Pb\n0.750000 0.000000 0.079147 Pb\n0.250000 0.500000 0.579147 Pb\n0.250000 0.000000 0.920853 Pb\n0.917058 0.398046 0.653554 N\n0.582942 0.601954 0.653554 N\n0.917058 0.101954 0.846446 N\n0.582942 0.898046 0.846446 N\n0.082942 0.601954 0.346446 N\n0.417058 0.398046 0.346446 N\n0.082942 0.898046 0.153554 N\n0.417058 0.101954 0.153554 N\n0.673571 0.354559 0.890854 N\n0.826429 0.645441 0.890854 N\n0.673571 0.145441 0.609146 N\n0.826429 0.854559 0.609146 N\n0.326429 0.645441 0.109146 N\n0.173571 0.354559 0.109146 N\n0.326429 0.854559 0.390854 N\n0.173571 0.145441 0.390854 N\n",
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"formula_full": "Ru8 Pb12 N16",
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{
"id": "mp-1522233",
"created_at": "2022-09-04T14:44:06.344934Z",
"structure_string": "K1 Nb2 In1 O6\n1.0\n-0.000000 -4.076668 -4.076668\n4.076668 0.000000 -4.076668\n4.076668 -4.076668 0.000000\nK Nb In O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.000000 -0.000000 0.000000 In\n0.000000 -0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n",
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"volume_molar": 8.16012724773022,
"formula_full": "K1 Nb2 In1 O6",
"formula_reduced": "KNb2InO6",
"formula_anonymous": "ABC2D6",
"energy": -79.50977483,
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{
"id": "mp-1212514",
"created_at": "2022-09-04T14:44:06.367490Z",
"structure_string": "H4 C12 Cl4 O8\n1.0\n0.000000 5.621519 0.000000\n6.389076 0.000000 -4.425851\n-6.432267 0.000000 -6.334056\nH C Cl O\n4 12 4 8\ndirect\n0.360765 0.088121 0.749222 H\n0.639235 0.911879 0.250778 H\n0.860765 0.411879 0.750778 H\n0.139235 0.588121 0.249222 H\n0.661890 0.650473 0.526503 C\n0.338110 0.349527 0.473497 C\n0.161890 0.849527 0.973497 C\n0.838110 0.150473 0.026503 C\n0.190894 0.981353 0.893629 C\n0.809106 0.018647 0.106371 C\n0.690894 0.518647 0.606371 C\n0.309106 0.481353 0.393629 C\n0.026237 0.138168 0.915832 C\n0.973763 0.861832 0.084168 C\n0.526237 0.361832 0.584168 C\n0.473763 0.638168 0.415832 C\n0.345564 0.670653 0.947421 Cl\n0.654436 0.329347 0.052579 Cl\n0.845564 0.829347 0.552579 Cl\n0.154436 0.170653 0.447421 Cl\n0.063856 0.247970 0.834412 O\n0.936144 0.752030 0.165588 O\n0.563856 0.252030 0.665588 O\n0.436144 0.747970 0.334412 O\n0.361677 0.978634 0.792450 O\n0.638323 0.021366 0.207550 O\n0.861677 0.521366 0.707550 O\n0.138323 0.478634 0.292450 O\n",
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"spacegroup": 14
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{
"id": "mp-1216721",
"created_at": "2022-09-04T14:44:06.431392Z",
"structure_string": "Tm5 Te4 Se1\n1.0\n2.111677 7.174976 0.000000\n-2.111677 7.174976 0.000000\n0.000000 5.026944 8.991752\nTm Te Se\n5 4 1\ndirect\n0.000000 0.000000 0.500000 Tm\n0.583759 0.583759 0.088171 Tm\n0.184141 0.184141 0.730212 Tm\n0.815859 0.815859 0.269788 Tm\n0.416241 0.416241 0.911829 Tm\n0.609460 0.609460 0.589157 Te\n0.193550 0.193550 0.191987 Te\n0.806450 0.806450 0.808013 Te\n0.390540 0.390540 0.410843 Te\n0.000000 0.000000 0.000000 Se\n",
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{
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"structure_string": "Na10 Nd2 W8 O32\n1.0\n-5.893319 5.893319 5.775621\n5.893319 -5.893319 5.775621\n5.893319 5.893319 -5.775621\nNa Nd W O\n10 2 8 32\ndirect\n0.237998 0.653881 0.826053 Na\n0.661945 0.987998 0.084117 Na\n0.500000 0.500000 0.000000 Na\n0.750000 0.250000 0.500000 Na\n0.588055 0.762002 0.415883 Na\n0.012002 0.096119 0.673947 Na\n0.422172 0.338055 0.326053 Na\n0.346119 0.172172 0.584117 Na\n0.903881 0.577828 0.915883 Na\n0.827828 0.411945 0.173947 Na\n0.000000 0.000000 0.000000 Nd\n0.250000 0.750000 0.500000 Nd\n0.889120 0.667241 0.587035 W\n0.917241 0.830207 0.278121 W\n0.552085 0.639120 0.721879 W\n0.080207 0.302085 0.412965 W\n0.360880 0.082759 0.912965 W\n0.332759 0.919793 0.221879 W\n0.697915 0.110880 0.778121 W\n0.169793 0.447915 0.087035 W\n0.380978 0.502367 0.176169 O\n0.752367 0.076198 0.621389 O\n0.454809 0.130978 0.378611 O\n0.326198 0.204809 0.823831 O\n0.869022 0.247633 0.323831 O\n0.497633 0.673802 0.878611 O\n0.795191 0.619022 0.121389 O\n0.923802 0.545191 0.676169 O\n0.103253 0.504959 0.235471 O\n0.754959 0.019487 0.901706 O\n0.117782 0.853253 0.098294 O\n0.269487 0.867782 0.764529 O\n0.146747 0.245041 0.264529 O\n0.495041 0.730513 0.598294 O\n0.132218 0.896747 0.401706 O\n0.980513 0.882218 0.735471 O\n0.142837 0.542764 0.966153 O\n0.792764 0.326612 0.899928 O\n0.426684 0.892837 0.100072 O\n0.576612 0.176684 0.033847 O\n0.966954 0.643228 0.446282 O\n0.893228 0.946946 0.176275 O\n0.770671 0.716954 0.823725 O\n0.196946 0.520671 0.553718 O\n0.283046 0.106772 0.053718 O\n0.356772 0.803054 0.323725 O\n0.479329 0.033046 0.676275 O\n0.053054 0.229329 0.946282 O\n0.673388 0.573316 0.466153 O\n0.823316 0.857163 0.399928 O\n0.457236 0.423388 0.600072 O\n0.107163 0.207236 0.533847 O\n",
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"elements": [
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],
"chemical_system": "Na-Nd-O-W",
"density": 5.176050873041114,
"density_atomic": 0.06480742502583388,
"volume": 802.3771964288272,
"volume_molar": 9.292362345208781,
"formula_full": "Na10 Nd2 W8 O32",
"formula_reduced": "Na5Nd(WO4)4",
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"formation_energy": null,
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"energy_uncorrected": -352.0612489,
"band_gap": 4.7864,
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"updated_at": "2021-11-28T01:36:32.370000Z",
"spacegroup": 88
},
{
"id": "mp-19777",
"created_at": "2022-09-04T14:44:06.409401Z",
"structure_string": "Yb3 In1 C1\n1.0\n5.063247 0.000000 0.000000\n0.000000 5.063247 0.000000\n0.000000 0.000000 5.063247\nYb In C\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 C\n",
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"elements": [
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],
"chemical_system": "C-In-Yb",
"density": 8.263419179438648,
"density_atomic": 0.03851967925212979,
"volume": 129.80378074470974,
"volume_molar": 15.63393277649639,
"formula_full": "Yb3 In1 C1",
"formula_reduced": "Yb3InC",
"formula_anonymous": "ABC3",
"energy": -16.52495379,
"energy_per_atom": -3.304990758,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.52495379,
"band_gap": 0.0,
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"total_magnetization": 0.0283669,
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"updated_at": "2021-11-28T01:36:34.126000Z",
"spacegroup": 221
}
]
}