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{
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"results": [
{
"id": "mp-1226919",
"created_at": "2022-09-04T14:39:24.317811Z",
"structure_string": "Co6 Ag4 P6 H2 O24\n1.0\n3.357286 8.551872 0.000000\n-3.357286 8.551872 0.000000\n0.000000 6.990380 8.417678\nCo Ag P H O\n6 4 6 2 24\ndirect\n0.999188 0.501713 0.957878 Co\n0.501713 0.999188 0.457878 Co\n0.395986 0.381715 0.570648 Co\n0.623805 0.605854 0.841725 Co\n0.605854 0.623805 0.341725 Co\n0.381715 0.395986 0.070648 Co\n0.118187 0.863096 0.255991 Ag\n0.863096 0.118187 0.755991 Ag\n0.002383 0.510885 0.456983 Ag\n0.510885 0.002383 0.956983 Ag\n0.170599 0.187029 0.779611 P\n0.829237 0.822294 0.633677 P\n0.822294 0.829237 0.133677 P\n0.187029 0.170599 0.279611 P\n0.346640 0.655932 0.704687 P\n0.655932 0.346640 0.204687 P\n0.173861 0.878992 0.955235 H\n0.878992 0.173861 0.455235 H\n0.925712 0.301097 0.814703 O\n0.079192 0.686581 0.544912 O\n0.686581 0.079192 0.044912 O\n0.301097 0.925712 0.314703 O\n0.489887 0.515887 0.587598 O\n0.515887 0.489887 0.087598 O\n0.119705 0.691110 0.800790 O\n0.885783 0.304910 0.112661 O\n0.304910 0.885783 0.612661 O\n0.691110 0.119705 0.300790 O\n0.489774 0.512867 0.820114 O\n0.512867 0.489774 0.320114 O\n0.228518 0.273559 0.820295 O\n0.775570 0.722376 0.821007 O\n0.722376 0.775570 0.321007 O\n0.273559 0.228518 0.320295 O\n0.278578 0.927226 0.882594 O\n0.730687 0.071075 0.583552 O\n0.071075 0.730687 0.083552 O\n0.927226 0.278578 0.382594 O\n0.295867 0.211296 0.598977 O\n0.706779 0.787966 0.604811 O\n0.787966 0.706779 0.104811 O\n0.211296 0.295867 0.098977 O\n",
"nsites": 42,
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"elements": [
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"Ag",
"P",
"H",
"O"
],
"chemical_system": "Ag-Co-H-O-P",
"density": 4.661548769085868,
"density_atomic": 0.08689153203787033,
"volume": 483.36125529119397,
"volume_molar": 6.930641707842536,
"formula_full": "Co6 Ag4 P6 H2 O24",
"formula_reduced": "Co3Ag2P3HO12",
"formula_anonymous": "AB2C3D3E12",
"energy": -292.71279401,
"energy_per_atom": -6.969352238333333,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -266.39679401,
"band_gap": 0.0,
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"total_magnetization": 18.0000883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.571000Z",
"spacegroup": 9
},
{
"id": "mp-1246620",
"created_at": "2022-09-04T14:39:20.974666Z",
"structure_string": "Dy2 Mg2 Mo2 S8\n1.0\n6.673245 -0.000065 3.852866\n2.241010 6.230330 3.824010\n0.034467 -0.010967 7.646034\nDy Mg Mo S\n2 2 2 8\ndirect\n0.500002 0.500018 0.499979 Dy\n0.999997 0.499991 0.500016 Dy\n0.873232 0.876770 0.876769 Mg\n0.126772 0.123232 0.123229 Mg\n0.500002 0.499994 0.000000 Mo\n0.500000 0.999998 0.500005 Mo\n0.718299 0.753465 0.753463 S\n0.265324 0.237130 0.732228 S\n0.265321 0.732230 0.237123 S\n0.725226 0.246537 0.246532 S\n0.734661 0.267769 0.762872 S\n0.274776 0.753456 0.753469 S\n0.281698 0.246527 0.246547 S\n0.734694 0.762879 0.267769 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mg",
"Mo",
"S"
],
"chemical_system": "Dy-Mg-Mo-S",
"density": 4.302477122271352,
"density_atomic": 0.044128626170402446,
"volume": 317.2543814516019,
"volume_molar": 13.646789584487713,
"formula_full": "Dy2 Mg2 Mo2 S8",
"formula_reduced": "DyMgMoS4",
"formula_anonymous": "ABCD4",
"energy": -88.23237631,
"energy_per_atom": -6.302312593571429,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:31.420000Z",
"spacegroup": 74
},
{
"id": "mp-721956",
"created_at": "2022-09-04T14:39:21.690839Z",
"structure_string": "K6 Se4 O16\n1.0\n2.995669 7.607162 0.000000\n-2.995669 7.607162 0.000000\n0.000000 2.311057 10.015275\nK Se O\n6 4 16\ndirect\n0.762885 0.237115 0.250000 K\n0.237115 0.762885 0.750000 K\n0.930357 0.459016 0.848447 K\n0.459016 0.930357 0.348447 K\n0.069643 0.540984 0.151553 K\n0.540984 0.069643 0.651553 K\n0.338755 0.890269 0.037738 Se\n0.890269 0.338755 0.537738 Se\n0.661245 0.109731 0.962262 Se\n0.109731 0.661245 0.462262 Se\n0.165952 0.151370 0.101220 O\n0.151370 0.165952 0.601220 O\n0.834048 0.848630 0.898780 O\n0.848630 0.834048 0.398780 O\n0.183767 0.816439 0.065881 O\n0.816439 0.183767 0.565881 O\n0.816233 0.183561 0.934119 O\n0.183561 0.816233 0.434119 O\n0.403611 0.906047 0.873782 O\n0.906047 0.403611 0.373782 O\n0.596389 0.093953 0.126218 O\n0.093953 0.596389 0.626218 O\n0.588191 0.666292 0.117658 O\n0.666292 0.588191 0.617658 O\n0.411809 0.333708 0.882342 O\n0.333708 0.411809 0.382342 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Se",
"O"
],
"chemical_system": "K-O-Se",
"density": 2.933601579489456,
"density_atomic": 0.05695921343987594,
"volume": 456.4669775056611,
"volume_molar": 10.572724580118635,
"formula_full": "K6 Se4 O16",
"formula_reduced": "K3(SeO4)2",
"formula_anonymous": "A2B3C8",
"energy": -141.36716013,
"energy_per_atom": -5.437198466538462,
"energy_above_hull": null,
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"energy_uncorrected": -130.37516013,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.001557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.459000Z",
"spacegroup": 15
},
{
"id": "mp-1223918",
"created_at": "2022-09-04T14:39:30.242665Z",
"structure_string": "Ho2 In1 Ag1\n1.0\n3.689491 0.000000 0.000000\n0.000000 3.689491 0.000000\n0.000000 0.000000 7.411001\nHo In Ag\n2 1 1\ndirect\n0.000000 0.000000 0.763324 Ho\n0.000000 0.000000 0.236676 Ho\n0.500000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"In",
"Ag"
],
"chemical_system": "Ag-Ho-In",
"density": 9.09511960418556,
"density_atomic": 0.03965064066197103,
"volume": 100.88109380377313,
"volume_molar": 15.188003672727138,
"formula_full": "Ho2 In1 Ag1",
"formula_reduced": "Ho2InAg",
"formula_anonymous": "ABC2",
"energy": -16.30438426,
"energy_per_atom": -4.076096065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -16.30438426,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.1840969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.950000Z",
"spacegroup": 123
},
{
"id": "mp-1176488",
"created_at": "2022-09-04T14:39:24.329341Z",
"structure_string": "Mn4 Hg2 O8\n1.0\n-0.015064 5.968576 0.000066\n2.991774 -2.991762 5.073053\n5.968580 -0.015060 -0.000055\nMn Hg O\n4 2 8\ndirect\n0.875134 0.250236 0.374576 Mn\n0.375225 0.750031 0.875026 Mn\n0.374953 0.249847 0.375322 Mn\n0.374767 0.749945 0.375059 Mn\n0.999966 0.000002 0.999993 Hg\n0.749980 0.500003 0.750006 Hg\n0.144499 0.289054 0.141746 O\n0.605232 0.210952 0.180791 O\n0.569178 0.710949 0.144785 O\n0.141698 0.710919 0.144314 O\n0.605769 0.210942 0.608232 O\n0.144624 0.289041 0.569187 O\n0.180781 0.789040 0.605387 O\n0.608193 0.789038 0.605577 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Hg",
"O"
],
"chemical_system": "Hg-Mn-O",
"density": 6.8813753131411755,
"density_atomic": 0.07746659640274431,
"volume": 180.72305548593897,
"volume_molar": 7.773854847954391,
"formula_full": "Mn4 Hg2 O8",
"formula_reduced": "Mn2HgO4",
"formula_anonymous": "AB2C4",
"energy": -99.41043951,
"energy_per_atom": -7.100745679285715,
"energy_above_hull": null,
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"total_magnetization": 1.3e-06,
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"updated_at": "2021-11-28T01:34:36.858000Z",
"spacegroup": 141
},
{
"id": "mp-774552",
"created_at": "2022-09-04T14:39:28.059985Z",
"structure_string": "Li11 Y14 Ti14 S14 O35\n1.0\n8.909345 0.000000 0.000000\n2.670760 10.999295 0.000000\n1.742734 1.006080 12.400214\nLi Y Ti S O\n11 14 14 14 35\ndirect\n0.649119 0.000013 0.290165 Li\n0.223750 0.000069 0.929452 Li\n0.635548 0.999976 0.790198 Li\n0.500000 0.000000 0.500000 Li\n0.364452 0.000024 0.209802 Li\n0.350881 0.999987 0.709835 Li\n0.208864 0.000017 0.429530 Li\n0.068968 0.999963 0.150200 Li\n0.776250 0.999931 0.070548 Li\n0.931032 0.000037 0.849800 Li\n0.791136 0.999983 0.570470 Li\n0.665349 0.673662 0.165373 Y\n0.624066 0.326188 0.404983 Y\n0.478548 0.326437 0.118919 Y\n0.375934 0.673812 0.595017 Y\n0.521452 0.673563 0.881081 Y\n0.092836 0.674601 0.023277 Y\n0.234426 0.673959 0.309428 Y\n0.048055 0.326131 0.262719 Y\n0.334651 0.326338 0.834627 Y\n0.189244 0.326826 0.548342 Y\n0.907164 0.325399 0.976723 Y\n0.951945 0.673869 0.737281 Y\n0.810756 0.673174 0.451658 Y\n0.765574 0.326041 0.690572 Y\n0.623859 0.817614 0.655616 Ti\n0.480471 0.817599 0.370435 Ti\n0.339275 0.820999 0.083275 Ti\n0.660725 0.179001 0.916725 Ti\n0.519529 0.182401 0.629565 Ti\n0.236904 0.179116 0.057740 Ti\n0.376141 0.182386 0.344384 Ti\n0.192919 0.821185 0.796670 Ti\n0.049952 0.825322 0.512449 Ti\n0.909287 0.821085 0.228922 Ti\n0.763096 0.820884 0.942260 Ti\n0.807081 0.178815 0.203330 Ti\n0.090713 0.178915 0.771078 Ti\n0.950048 0.174678 0.487551 Ti\n0.688075 0.590051 0.672361 S\n0.545393 0.589912 0.386124 S\n0.400096 0.589294 0.101482 S\n0.599904 0.410706 0.898518 S\n0.311925 0.409949 0.327639 S\n0.454607 0.410088 0.613876 S\n0.165825 0.410500 0.042920 S\n0.973766 0.589345 0.241813 S\n0.261399 0.589214 0.816840 S\n0.118218 0.588003 0.529354 S\n0.834175 0.589500 0.957080 S\n0.738601 0.410786 0.183160 S\n0.026234 0.410655 0.758187 S\n0.881782 0.411997 0.470646 S\n0.697658 0.811189 0.300281 O\n0.557326 0.799264 0.014383 O\n0.268848 0.810594 0.941003 O\n0.695346 0.811322 0.799505 O\n0.553779 0.811592 0.513493 O\n0.589747 0.188680 0.273347 O\n0.412535 0.811201 0.227430 O\n0.442674 0.200736 0.985617 O\n0.587465 0.188799 0.772570 O\n0.570774 0.999974 0.643125 O\n0.429226 0.000026 0.356875 O\n0.410253 0.811320 0.726653 O\n0.267986 0.812594 0.441988 O\n0.446221 0.188408 0.486507 O\n0.304654 0.188678 0.200495 O\n0.126604 0.809917 0.156959 O\n0.277357 0.000014 0.074606 O\n0.160756 0.187523 0.415160 O\n0.987352 0.797452 0.372743 O\n0.302342 0.188811 0.699719 O\n0.128463 0.797452 0.656243 O\n0.017907 0.190057 0.129799 O\n0.839362 0.810672 0.086027 O\n0.722643 0.999986 0.925394 O\n0.871537 0.202548 0.343757 O\n0.854417 0.999956 0.209427 O\n0.160638 0.189328 0.913973 O\n0.000000 0.000000 0.500000 O\n0.982093 0.809943 0.870201 O\n0.145583 0.000044 0.790573 O\n0.012648 0.202548 0.627257 O\n0.839244 0.812477 0.584840 O\n0.731152 0.189406 0.058997 O\n0.732014 0.187406 0.558012 O\n0.873396 0.190083 0.843041 O\n",
"nsites": 88,
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"elements": [
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"Y",
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"S",
"O"
],
"chemical_system": "Li-O-S-Ti-Y",
"density": 4.099578593890081,
"density_atomic": 0.07241738951514332,
"volume": 1215.1777437599872,
"volume_molar": 8.315876615161198,
"formula_full": "Li11 Y14 Ti14 S14 O35",
"formula_reduced": "Li11Y14Ti14(S2O5)7",
"formula_anonymous": "A11B14C14D14E35",
"energy": -715.3936768899998,
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"updated_at": "2021-11-28T01:34:37.618000Z",
"spacegroup": 2
},
{
"id": "mp-22713",
"created_at": "2022-09-04T14:39:21.705511Z",
"structure_string": "Ce2 Ni2 Sn1\n1.0\n-2.179614 2.905212 4.062053\n2.179614 -2.905212 4.062053\n2.179614 2.905212 -4.062053\nCe Ni Sn\n2 2 1\ndirect\n0.701854 0.201854 0.500000 Ce\n0.298146 0.798146 0.500000 Ce\n0.288363 0.500000 0.788363 Ni\n0.711637 0.500000 0.211637 Ni\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 5,
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"elements": [
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"Ni",
"Sn"
],
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"density": 8.333212418363017,
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"volume": 102.88759011127227,
"volume_molar": 12.392071002145313,
"formula_full": "Ce2 Ni2 Sn1",
"formula_reduced": "Ce2Ni2Sn",
"formula_anonymous": "AB2C2",
"energy": -29.95533015,
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"updated_at": "2021-11-28T01:34:41.795000Z",
"spacegroup": 71
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{
"id": "mp-765999",
"created_at": "2022-09-04T14:39:18.904046Z",
"structure_string": "Li4 V4 C4 O16\n1.0\n3.185226 0.000038 0.020572\n0.185616 0.004049 9.427815\n-0.000120 -9.363829 -0.004106\nLi V C O\n4 4 4 16\ndirect\n0.252630 0.408624 0.808063 Li\n0.252796 0.908391 0.691924 Li\n0.747194 0.091595 0.308061 Li\n0.747366 0.591350 0.191961 Li\n0.239848 0.881311 0.061576 V\n0.760136 0.118670 0.938425 V\n0.240259 0.381026 0.438734 V\n0.759803 0.618969 0.561293 V\n0.255768 0.334011 0.130133 C\n0.256004 0.834011 0.369786 C\n0.743981 0.165999 0.630225 C\n0.744233 0.666015 0.869847 C\n0.251399 0.998454 0.887350 O\n0.251512 0.498831 0.612681 O\n0.748541 0.501161 0.387319 O\n0.748616 0.001527 0.112656 O\n0.240066 0.260651 0.248804 O\n0.240934 0.760457 0.251176 O\n0.759092 0.239547 0.748830 O\n0.759942 0.739389 0.751188 O\n0.265327 0.260062 0.007087 O\n0.265339 0.760286 0.492855 O\n0.734671 0.239712 0.507146 O\n0.734695 0.739938 0.992913 O\n0.256900 0.466824 0.127684 O\n0.256854 0.966831 0.372129 O\n0.743063 0.033171 0.627884 O\n0.743047 0.533195 0.872272 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.1630813110902367,
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"volume": 281.15736801175717,
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"formula_full": "Li4 V4 C4 O16",
"formula_reduced": "LiVCO4",
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"updated_at": "2021-11-28T01:34:25.013000Z",
"spacegroup": 14
},
{
"id": "mp-1188855",
"created_at": "2022-09-04T14:39:24.355407Z",
"structure_string": "Sm4 Ga4 Co10\n1.0\n-2.624262 -4.545355 0.000000\n-5.248524 0.000000 0.000000\n-2.624262 -1.515118 -11.649754\nSm Ga Co\n4 4 10\ndirect\n0.950639 0.950639 0.148084 Sm\n0.049361 0.049361 0.851916 Sm\n0.852666 0.852666 0.442003 Sm\n0.147334 0.147334 0.557997 Sm\n0.721969 0.721969 0.834092 Ga\n0.278031 0.278031 0.165908 Ga\n0.611812 0.611812 0.164565 Ga\n0.388188 0.388188 0.835435 Ga\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.390261 0.390261 0.332439 Co\n0.887039 0.390261 0.332439 Co\n0.390261 0.887039 0.332439 Co\n0.609739 0.609739 0.667561 Co\n0.112961 0.609739 0.667561 Co\n0.609739 0.112961 0.667561 Co\n",
"nsites": 18,
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"elements": [
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"Co"
],
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