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{
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"results": [
{
"id": "mp-1344756",
"created_at": "2022-09-04T14:45:43.438037Z",
"structure_string": "Mg8 Si14\n1.0\n3.991513 0.000000 0.000000\n-0.153149 6.868570 0.000000\n-1.632063 -3.470039 14.341494\nMg Si\n8 14\ndirect\n0.214666 0.700510 0.065440 Mg\n0.390010 0.151136 0.493742 Mg\n0.975853 0.233171 0.648809 Mg\n0.822427 0.046741 0.342271 Mg\n0.259097 0.119714 0.157447 Mg\n0.657902 0.756455 0.897209 Mg\n0.910978 0.802187 0.580778 Mg\n0.860909 0.496990 0.421026 Mg\n0.716261 0.367481 0.035514 Si\n0.683042 0.000158 0.037630 Si\n0.174472 0.409723 0.935273 Si\n0.139974 0.071550 0.904216 Si\n0.367134 0.796257 0.445701 Si\n0.435786 0.488720 0.560000 Si\n0.577729 0.152335 0.796380 Si\n0.773931 0.801410 0.196862 Si\n0.311851 0.358146 0.299591 Si\n0.107902 0.645191 0.778012 Si\n0.453481 0.929139 0.692268 Si\n0.769596 0.441186 0.190797 Si\n0.320553 0.725217 0.296339 Si\n0.569180 0.506563 0.721068 Si\n",
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{
"id": "mp-677647",
"created_at": "2022-09-04T14:45:53.267124Z",
"structure_string": "Ba2 Sr2 Cu2 C2 O8\n1.0\n6.310883 0.000000 0.000000\n0.939262 6.315429 0.000000\n0.375756 1.582573 6.635128\nBa Sr Cu C O\n2 2 2 2 8\ndirect\n0.983470 0.793855 0.326047 Ba\n0.048699 0.075979 0.768121 Ba\n0.529902 0.539371 0.821922 Sr\n0.439115 0.348565 0.326457 Sr\n0.092711 0.509917 0.881479 Cu\n0.509521 0.907253 0.098173 Cu\n0.389522 0.900844 0.534356 C\n0.481172 0.859286 0.376677 C\n0.165083 0.461360 0.609969 O\n0.278848 0.249799 0.010833 O\n0.849359 0.716992 0.807865 O\n0.756518 0.724696 0.015199 O\n0.771191 0.224763 0.126620 O\n0.245532 0.659652 0.050335 O\n0.841239 0.257705 0.320879 O\n0.427119 0.142962 0.874069 O\n",
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"density": 4.577579374270472,
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"volume": 264.4492204235992,
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"formula_full": "Ba2 Sr2 Cu2 C2 O8",
"formula_reduced": "BaSrCuCO4",
"formula_anonymous": "ABCDE4",
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"updated_at": "2021-11-28T01:37:12.540000Z",
"spacegroup": 1
},
{
"id": "mp-1246183",
"created_at": "2022-09-04T14:45:43.441704Z",
"structure_string": "Ti4 S3 N2\n1.0\n5.885398 0.021579 0.289730\n0.966465 3.253062 0.000000\n5.866709 -1.742965 7.368385\nTi S N\n4 3 2\ndirect\n0.279739 0.860131 0.652349 Ti\n0.720261 0.139869 0.347651 Ti\n0.587532 0.706234 0.146475 Ti\n0.412468 0.293766 0.853525 Ti\n0.000000 0.000000 0.000000 S\n0.801487 0.599257 0.788890 S\n0.198513 0.400743 0.211110 S\n0.478962 0.760519 0.385223 N\n0.521038 0.239481 0.614777 N\n",
"nsites": 9,
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"elements": [
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"S",
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],
"chemical_system": "N-S-Ti",
"density": 3.8857682219299208,
"density_atomic": 0.06671572179977756,
"volume": 134.90073639628986,
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"formula_full": "Ti4 S3 N2",
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"energy": -75.30595366,
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"spacegroup": 12
},
{
"id": "mp-1218997",
"created_at": "2022-09-04T14:45:43.471775Z",
"structure_string": "Sm2 Sb2 Pd2\n1.0\n2.477163 -4.290573 0.000000\n2.477163 4.290573 0.000000\n0.000000 0.000000 6.949286\nSm Sb Pd\n2 2 2\ndirect\n0.000000 0.000000 0.269374 Sm\n0.000000 0.000000 0.730626 Sm\n0.666667 0.333333 0.957301 Sb\n0.333333 0.666667 0.042699 Sb\n0.333333 0.666667 0.452356 Pd\n0.666667 0.333333 0.547644 Pd\n",
"nsites": 6,
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"formula_full": "Sm2 Sb2 Pd2",
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"spacegroup": 164
},
{
"id": "mp-1212331",
"created_at": "2022-09-04T14:45:54.262615Z",
"structure_string": "Mg4 As4 H28 O16\n1.0\n6.384989 0.000000 1.366523\n-3.363307 0.000000 -11.724970\n3.192494 11.291783 0.683261\nMg As H O\n4 4 28 16\ndirect\n0.517044 0.750000 0.965911 Mg\n0.482956 0.250000 0.034089 Mg\n0.388454 0.750000 0.223092 Mg\n0.611546 0.250000 0.776908 Mg\n0.915834 0.855579 0.292285 As\n0.084166 0.144421 0.707715 As\n0.791881 0.644421 0.292285 As\n0.208119 0.355579 0.707715 As\n0.976845 0.503490 0.301867 H\n0.023155 0.496510 0.698133 H\n0.721288 0.996510 0.301867 H\n0.278712 0.003490 0.698133 H\n0.587788 0.624298 0.600078 H\n0.412212 0.375702 0.399922 H\n0.812134 0.875702 0.600078 H\n0.187866 0.124298 0.399922 H\n0.999476 0.865676 0.805702 H\n0.000524 0.134324 0.194298 H\n0.194822 0.634324 0.805702 H\n0.805178 0.365676 0.194298 H\n0.108094 0.653342 0.946812 H\n0.891906 0.346658 0.053188 H\n0.945095 0.846658 0.946812 H\n0.054905 0.153342 0.053188 H\n0.491087 0.420548 0.899444 H\n0.508913 0.579452 0.100556 H\n0.609469 0.079452 0.899444 H\n0.390531 0.920548 0.100556 H\n0.208618 0.629775 0.633519 H\n0.791382 0.370225 0.366481 H\n0.157863 0.870225 0.633519 H\n0.842137 0.129775 0.366481 H\n0.848092 0.867504 0.533784 H\n0.151908 0.132496 0.466216 H\n0.618124 0.632496 0.533784 H\n0.381876 0.367504 0.466216 H\n0.406075 0.844894 0.091991 O\n0.593925 0.155106 0.908009 O\n0.501934 0.655106 0.091991 O\n0.498066 0.344894 0.908009 O\n0.203890 0.906704 0.706661 O\n0.796110 0.093296 0.293339 O\n0.089449 0.593296 0.706661 O\n0.910551 0.406704 0.293339 O\n0.057377 0.640114 0.303498 O\n0.942623 0.359886 0.696502 O\n0.639125 0.859886 0.303498 O\n0.360875 0.140114 0.696502 O\n0.251040 0.661544 0.886497 O\n0.748960 0.338456 0.113503 O\n0.862463 0.838456 0.886497 O\n0.137537 0.161544 0.113503 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"As",
"H",
"O"
],
"chemical_system": "As-H-Mg-O",
"density": 1.4254549167773294,
"density_atomic": 0.06553671379234707,
"volume": 793.4483893220811,
"volume_molar": 9.188957473640102,
"formula_full": "Mg4 As4 H28 O16",
"formula_reduced": "MgAsH7O4",
"formula_anonymous": "ABC4D7",
"energy": -259.96180039,
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"spacegroup": 15
},
{
"id": "mp-2226",
"created_at": "2022-09-04T14:45:52.770952Z",
"structure_string": "Dy1 Pd1\n1.0\n3.512349 0.000000 0.000000\n0.000000 3.512349 0.000000\n0.000000 0.000000 3.512349\nDy Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 2,
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"elements": [
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],
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"density": 10.305740735495254,
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"volume": 43.33042886010584,
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},
{
"id": "mp-1200765",
"created_at": "2022-09-04T14:45:42.299116Z",
"structure_string": "Sc8 Nb12 Si16\n1.0\n6.723798 0.000000 0.000000\n0.000000 6.903681 0.000000\n0.000000 0.000000 13.195163\nSc Nb Si\n8 12 16\ndirect\n0.498732 0.674974 0.595106 Sc\n0.998732 0.825026 0.904894 Sc\n0.501268 0.325026 0.095106 Sc\n0.001268 0.174974 0.404894 Sc\n0.501268 0.325026 0.404894 Sc\n0.001268 0.174974 0.095106 Sc\n0.498732 0.674974 0.904894 Sc\n0.998732 0.825026 0.595106 Sc\n0.660487 0.175009 0.625156 Nb\n0.160487 0.324991 0.874844 Nb\n0.339513 0.824991 0.125156 Nb\n0.839513 0.675009 0.374844 Nb\n0.339513 0.824991 0.374844 Nb\n0.839513 0.675009 0.125156 Nb\n0.660487 0.175009 0.874844 Nb\n0.160487 0.324991 0.625156 Nb\n0.835428 0.494187 0.750000 Nb\n0.335428 0.005813 0.750000 Nb\n0.164572 0.505813 0.250000 Nb\n0.664572 0.994187 0.250000 Nb\n0.670195 0.966778 0.461134 Si\n0.170195 0.533222 0.038866 Si\n0.329805 0.033222 0.961134 Si\n0.829805 0.466778 0.538866 Si\n0.329805 0.033222 0.538866 Si\n0.829805 0.466778 0.961134 Si\n0.670195 0.966778 0.038866 Si\n0.170195 0.533222 0.461134 Si\n0.456857 0.386602 0.750000 Si\n0.956857 0.113398 0.750000 Si\n0.543143 0.613398 0.250000 Si\n0.043143 0.886602 0.250000 Si\n0.702380 0.861551 0.750000 Si\n0.202380 0.638449 0.750000 Si\n0.297620 0.138449 0.250000 Si\n0.797620 0.361551 0.250000 Si\n",
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"formula_full": "Sc8 Nb12 Si16",
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{
"id": "mp-1189532",
"created_at": "2022-09-04T14:45:53.625203Z",
"structure_string": "Th6 In10\n1.0\n4.163845 -5.172100 0.000000\n4.163845 5.172100 0.000000\n0.000000 0.000000 10.464988\nTh In\n6 10\ndirect\n0.132204 0.132204 0.750000 Th\n0.867796 0.867796 0.250000 Th\n0.706312 0.293688 0.000000 Th\n0.706312 0.293688 0.500000 Th\n0.293688 0.706312 0.000000 Th\n0.293688 0.706312 0.500000 Th\n0.517168 0.517168 0.750000 In\n0.482832 0.482832 0.250000 In\n0.808887 0.808887 0.551099 In\n0.191113 0.191113 0.448901 In\n0.808887 0.808887 0.948901 In\n0.191113 0.191113 0.051099 In\n0.993566 0.575728 0.750000 In\n0.424272 0.006434 0.250000 In\n0.006434 0.424272 0.250000 In\n0.575728 0.993566 0.750000 In\n",
"nsites": 16,
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"formula_full": "Th6 In10",
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{
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"structure_string": "Ta1 N1\n1.0\n0.000000 2.211323 2.211323\n2.211323 0.000000 2.211323\n2.211323 2.211323 0.000000\nTa N\n1 1\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 N\n",
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{
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"created_at": "2022-09-04T14:45:42.432230Z",
"structure_string": "K4 In4 Br16\n1.0\n8.056698 0.000000 0.000000\n0.000000 10.828146 0.000000\n0.000000 0.000000 10.880457\nK In Br\n4 4 16\ndirect\n0.178353 0.750000 0.250000 K\n0.321647 0.750000 0.750000 K\n0.821647 0.250000 0.750000 K\n0.678353 0.250000 0.250000 K\n0.750000 0.679664 0.500000 In\n0.750000 0.820336 0.000000 In\n0.250000 0.320336 0.500000 In\n0.250000 0.179664 0.000000 In\n0.344099 0.051211 0.183799 Br\n0.344099 0.448789 0.316201 Br\n0.155901 0.448789 0.683799 Br\n0.155901 0.051211 0.816201 Br\n0.655901 0.948789 0.816201 Br\n0.655901 0.551211 0.683799 Br\n0.844099 0.551211 0.316201 Br\n0.844099 0.948789 0.183799 Br\n0.997281 0.316407 0.041601 Br\n0.997281 0.183593 0.458399 Br\n0.502719 0.183593 0.541601 Br\n0.502719 0.316407 0.958399 Br\n0.002719 0.683593 0.958399 Br\n0.002719 0.816407 0.541601 Br\n0.497281 0.816407 0.458399 Br\n0.497281 0.683593 0.041601 Br\n",
"nsites": 24,
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{
"id": "mp-1009819",
"created_at": "2022-09-04T14:45:42.440614Z",
"structure_string": "Sr1 O1\n1.0\n3.141704 0.000000 0.000000\n0.000000 3.141704 0.000000\n0.000000 0.000000 3.141704\nSr O\n1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 O\n",
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"updated_at": "2021-11-28T01:37:13.414000Z",
"spacegroup": 221
},
{
"id": "mp-1251",
"created_at": "2022-09-04T14:45:54.364501Z",
"structure_string": "V1 Rh1\n1.0\n2.742535 0.000000 0.000000\n0.000000 2.742535 0.000000\n0.000000 0.000000 3.664213\nV Rh\n1 1\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 2,
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"elements": [
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"Rh"
],
"chemical_system": "Rh-V",
"density": 9.269430676489886,
"density_atomic": 0.07256796208983593,
"volume": 27.56037158001059,
"volume_molar": 8.29862185263637,
"formula_full": "V1 Rh1",
"formula_reduced": "VRh",
"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:37:15.014000Z",
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}
]
}