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{
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"results": [
{
"id": "mp-753626",
"created_at": "2022-09-04T14:39:09.714300Z",
"structure_string": "Li4 Nd2 P2 C2 O14\n1.0\n6.918648 0.000000 0.000000\n0.000000 4.993015 0.000000\n0.000000 0.510368 9.270096\nLi Nd P C O\n4 2 2 2 14\ndirect\n0.526458 0.792023 0.803469 Li\n0.973542 0.792023 0.803469 Li\n0.473542 0.207977 0.196531 Li\n0.026458 0.207977 0.196531 Li\n0.250000 0.256674 0.624537 Nd\n0.750000 0.743326 0.375463 Nd\n0.750000 0.259343 0.602596 P\n0.250000 0.740657 0.397404 P\n0.250000 0.259325 0.931507 C\n0.750000 0.740675 0.068493 C\n0.750000 0.722748 0.932150 O\n0.250000 0.029876 0.869916 O\n0.250000 0.477066 0.843058 O\n0.931775 0.115835 0.665028 O\n0.568225 0.115835 0.665028 O\n0.250000 0.757047 0.566540 O\n0.750000 0.563541 0.628243 O\n0.250000 0.436459 0.371757 O\n0.750000 0.242953 0.433460 O\n0.431775 0.884165 0.334972 O\n0.068225 0.884165 0.334972 O\n0.750000 0.522934 0.156942 O\n0.750000 0.970124 0.130084 O\n0.250000 0.277252 0.067850 O\n",
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"density_atomic": 0.07494504137697863,
"volume": 320.2346620809558,
"volume_molar": 8.035409213677292,
"formula_full": "Li4 Nd2 P2 C2 O14",
"formula_reduced": "Li2NdPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -181.61552787,
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"spacegroup": 11
},
{
"id": "mp-1203944",
"created_at": "2022-09-04T14:39:09.786267Z",
"structure_string": "Hg16 Cl8 O48\n1.0\n14.652319 0.000000 0.000000\n0.000000 7.388188 0.000000\n0.000000 2.175532 11.095634\nHg Cl O\n16 8 48\ndirect\n0.748545 0.525757 0.320522 Hg\n0.248545 0.974243 0.679478 Hg\n0.251455 0.474243 0.679478 Hg\n0.751455 0.025757 0.320522 Hg\n0.548821 0.300715 0.267190 Hg\n0.048821 0.199285 0.732810 Hg\n0.451179 0.699285 0.732810 Hg\n0.951179 0.800715 0.267190 Hg\n0.683352 0.592501 0.672972 Hg\n0.183352 0.907499 0.327028 Hg\n0.316648 0.407499 0.327028 Hg\n0.816648 0.092501 0.672972 Hg\n0.610533 0.663789 0.966614 Hg\n0.110533 0.836211 0.033386 Hg\n0.389467 0.336211 0.033386 Hg\n0.889467 0.163789 0.966614 Hg\n0.640923 0.149798 0.960117 Cl\n0.140923 0.350202 0.039883 Cl\n0.359077 0.850202 0.039883 Cl\n0.859077 0.649798 0.960117 Cl\n0.977289 0.258656 0.403372 Cl\n0.477289 0.241344 0.596628 Cl\n0.022711 0.741344 0.596628 Cl\n0.522711 0.758656 0.403372 Cl\n0.590298 0.282839 0.018324 O\n0.090298 0.217161 0.981676 O\n0.409702 0.717161 0.981676 O\n0.909702 0.782839 0.018324 O\n0.708413 0.254435 0.876711 O\n0.208413 0.245565 0.123289 O\n0.291587 0.745565 0.123289 O\n0.791587 0.754435 0.876711 O\n0.577844 0.055693 0.894352 O\n0.077844 0.444307 0.105648 O\n0.422156 0.944307 0.105648 O\n0.922156 0.555693 0.894352 O\n0.688650 0.018279 0.052342 O\n0.188650 0.481721 0.947658 O\n0.311350 0.981721 0.947658 O\n0.811350 0.518279 0.052342 O\n0.934628 0.397433 0.308695 O\n0.434628 0.102567 0.691305 O\n0.065372 0.602567 0.691305 O\n0.565372 0.897433 0.308695 O\n0.954400 0.303571 0.521173 O\n0.454400 0.196429 0.478827 O\n0.045600 0.696429 0.478827 O\n0.545600 0.803571 0.521173 O\n0.575149 0.244558 0.612988 O\n0.075149 0.255442 0.387012 O\n0.424851 0.755442 0.387012 O\n0.924851 0.744558 0.612988 O\n0.938120 0.077014 0.398434 O\n0.438120 0.422986 0.601566 O\n0.061880 0.922986 0.601566 O\n0.561880 0.577014 0.398434 O\n0.910300 0.194548 0.782057 O\n0.410300 0.305452 0.217943 O\n0.089700 0.805452 0.217943 O\n0.589700 0.694548 0.782057 O\n0.682871 0.270052 0.332501 O\n0.182871 0.229948 0.667499 O\n0.317129 0.729948 0.667499 O\n0.817129 0.770052 0.332501 O\n0.767167 0.462993 0.574687 O\n0.267167 0.037007 0.425313 O\n0.232833 0.537007 0.425313 O\n0.732833 0.962993 0.574687 O\n0.881781 0.111955 0.148292 O\n0.381781 0.388045 0.851708 O\n0.118219 0.888045 0.851708 O\n0.618219 0.611955 0.148292 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Hg",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-O",
"density": 5.890712041536814,
"density_atomic": 0.05994266819052583,
"volume": 1201.1477328828662,
"volume_molar": 10.046501001354862,
"formula_full": "Hg16 Cl8 O48",
"formula_reduced": "Hg2ClO6",
"formula_anonymous": "AB2C6",
"energy": -287.01859273,
"energy_per_atom": -3.9863693434722225,
"energy_above_hull": null,
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"band_gap": 0.2339,
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"updated_at": "2021-11-28T01:34:27.189000Z",
"spacegroup": 14
},
{
"id": "mp-697840",
"created_at": "2022-09-04T14:39:09.904483Z",
"structure_string": "Ba3 La7 Ti3 Cr7 O30\n1.0\n5.608671 0.000000 0.000000\n-0.064272 7.952566 0.000000\n-2.778209 -3.967917 14.008729\nBa La Ti Cr O\n3 7 3 7 30\ndirect\n0.502521 0.751886 0.001435 Ba\n0.501866 0.248552 0.001729 Ba\n0.899778 0.649179 0.796539 Ba\n0.898522 0.144854 0.799755 La\n0.303595 0.549499 0.596710 La\n0.698974 0.950165 0.396770 La\n0.100792 0.350524 0.205480 La\n0.296100 0.045929 0.599134 La\n0.704196 0.451784 0.404233 La\n0.109634 0.852973 0.201684 La\n0.998494 0.001271 0.000346 Ti\n0.006019 0.498900 0.003899 Ti\n0.402933 0.392888 0.797325 Ti\n0.394897 0.900449 0.797174 Cr\n0.797546 0.296846 0.596813 Cr\n0.800832 0.798789 0.596523 Cr\n0.200489 0.700322 0.400466 Cr\n0.201365 0.199956 0.401151 Cr\n0.606565 0.101048 0.203323 Cr\n0.599477 0.602592 0.203763 Cr\n0.182916 0.445411 0.891675 O\n0.994407 0.247108 0.990691 O\n0.716051 0.946879 0.893322 O\n0.558332 0.868384 0.683807 O\n0.695749 0.457571 0.902958 O\n0.389529 0.633027 0.777957 O\n0.403890 0.154451 0.805508 O\n0.122095 0.317422 0.687668 O\n0.206034 0.948637 0.905686 O\n0.956963 0.269648 0.484398 O\n0.075714 0.895906 0.707650 O\n0.788469 0.035711 0.571230 O\n0.803070 0.553737 0.607831 O\n0.530357 0.712512 0.482548 O\n0.624041 0.316556 0.706472 O\n0.347845 0.664337 0.285047 O\n0.467899 0.288872 0.514124 O\n0.182490 0.437903 0.376593 O\n0.217849 0.961622 0.423762 O\n0.934977 0.111719 0.287567 O\n0.053269 0.728910 0.515627 O\n0.798073 0.061145 0.097596 O\n0.868757 0.686375 0.317378 O\n0.581373 0.847385 0.194899 O\n0.624977 0.362861 0.225545 O\n0.303242 0.531892 0.096100 O\n0.446097 0.137698 0.316680 O\n0.277053 0.075146 0.114364 O\n0.010111 0.756377 0.014212 O\n0.838138 0.543526 0.113468 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
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"La",
"Ti",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-La-O-Ti",
"density": 6.3034006448204964,
"density_atomic": 0.08002100895482259,
"volume": 624.8359106322749,
"volume_molar": 7.52569961146068,
"formula_full": "Ba3 La7 Ti3 Cr7 O30",
"formula_reduced": "Ba3La7Ti3Cr7O30",
"formula_anonymous": "A3B3C7D7E30",
"energy": -442.79586629,
"energy_per_atom": -8.8559173258,
"energy_above_hull": null,
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"energy_uncorrected": -408.19286629,
"band_gap": 1.5262000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.803000Z",
"spacegroup": 1
},
{
"id": "mp-22947",
"created_at": "2022-09-04T14:39:09.925310Z",
"structure_string": "K2 Re1 Cl6\n1.0\n0.000000 5.051585 5.051585\n5.051585 0.000000 5.051585\n5.051585 5.051585 0.000000\nK Re Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Re\n0.764585 0.764585 0.235415 Cl\n0.235415 0.764585 0.235415 Cl\n0.235415 0.764585 0.764585 Cl\n0.235415 0.235415 0.764585 Cl\n0.764585 0.235415 0.235415 Cl\n0.764585 0.235415 0.764585 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"Re",
"Cl"
],
"chemical_system": "Cl-K-Re",
"density": 3.0730185720287277,
"density_atomic": 0.034908365843679845,
"volume": 257.81785490338126,
"volume_molar": 17.251282362993535,
"formula_full": "K2 Re1 Cl6",
"formula_reduced": "K2ReCl6",
"formula_anonymous": "AB2C6",
"energy": -40.91260132,
"energy_per_atom": -4.545844591111111,
"energy_above_hull": null,
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"band_gap": 1.0776,
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"updated_at": "2021-11-28T01:34:35.294000Z",
"spacegroup": 225
},
{
"id": "mp-1226788",
"created_at": "2022-09-04T14:39:07.305889Z",
"structure_string": "Cd2 Ge2 As2 P2\n1.0\n-2.947913 2.972904 5.621362\n2.947913 -2.972904 5.621362\n2.947913 2.972904 -5.621362\nCd Ge As P\n2 2 2 2\ndirect\n0.869700 0.619700 0.250000 Cd\n0.630300 0.880300 0.750000 Cd\n0.369870 0.119870 0.250000 Ge\n0.130130 0.380130 0.750000 Ge\n0.250000 0.473127 0.223127 As\n0.750000 0.026873 0.276873 As\n0.467074 0.250000 0.717074 P\n0.032926 0.750000 0.782926 P\n",
"nsites": 8,
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],
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"density": 4.903373004818047,
"density_atomic": 0.0405969021107787,
"volume": 197.05937113551224,
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"formula_full": "Cd2 Ge2 As2 P2",
"formula_reduced": "CdGeAsP",
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"energy": -31.89964959,
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"updated_at": "2021-11-28T01:34:36.887000Z",
"spacegroup": 24
},
{
"id": "mp-699464",
"created_at": "2022-09-04T14:39:09.972947Z",
"structure_string": "Ca12 Be8 Si12 H8 O48\n1.0\n9.899284 0.000000 0.000000\n0.000000 9.899284 0.000000\n0.000000 0.000000 9.959953\nCa Be Si H O\n12 8 12 8 48\ndirect\n0.205944 0.814337 0.990281 Ca\n0.794056 0.185663 0.990281 Ca\n0.314337 0.294056 0.490281 Ca\n0.685663 0.705944 0.490281 Ca\n0.294056 0.685663 0.509719 Ca\n0.705944 0.314337 0.509719 Ca\n0.185663 0.205944 0.009719 Ca\n0.814337 0.794056 0.009719 Ca\n0.500000 0.000000 0.990326 Ca\n0.500000 0.000000 0.490326 Ca\n0.000000 0.500000 0.509674 Ca\n0.000000 0.500000 0.009674 Ca\n0.482031 0.787487 0.723459 Be\n0.517969 0.212513 0.723459 Be\n0.287487 0.017969 0.223459 Be\n0.712513 0.982031 0.223459 Be\n0.017969 0.712513 0.776541 Be\n0.982031 0.287487 0.776541 Be\n0.212513 0.482031 0.276541 Be\n0.787487 0.517969 0.276541 Be\n0.487068 0.788430 0.220704 Si\n0.512932 0.211570 0.220704 Si\n0.288430 0.012932 0.720704 Si\n0.711570 0.987068 0.720704 Si\n0.012932 0.711570 0.279296 Si\n0.987068 0.288430 0.279296 Si\n0.211570 0.487068 0.779296 Si\n0.788430 0.512932 0.779296 Si\n0.000000 0.000000 0.239468 Si\n0.500000 0.500000 0.739468 Si\n0.500000 0.500000 0.260532 Si\n0.000000 0.000000 0.760532 Si\n0.706041 0.504508 0.070296 H\n0.293959 0.495492 0.070296 H\n0.004508 0.793959 0.570296 H\n0.995492 0.206041 0.570296 H\n0.793959 0.995492 0.429704 H\n0.206041 0.004508 0.429704 H\n0.495492 0.706041 0.929704 H\n0.504508 0.293959 0.929704 H\n0.640815 0.123086 0.162813 O\n0.359185 0.876914 0.162813 O\n0.623086 0.859185 0.662813 O\n0.376914 0.140815 0.662813 O\n0.859185 0.376914 0.337187 O\n0.140815 0.623086 0.337187 O\n0.876914 0.640815 0.837187 O\n0.123086 0.359185 0.837187 O\n0.625362 0.855733 0.156383 O\n0.374638 0.144267 0.156383 O\n0.355733 0.874638 0.656383 O\n0.644267 0.125362 0.656383 O\n0.874638 0.644267 0.343617 O\n0.125362 0.355733 0.343617 O\n0.144267 0.625362 0.843617 O\n0.855733 0.374638 0.843617 O\n0.863001 0.982501 0.149313 O\n0.136999 0.017499 0.149313 O\n0.482501 0.636999 0.649313 O\n0.517499 0.363001 0.649313 O\n0.636999 0.517499 0.350687 O\n0.363001 0.482501 0.350687 O\n0.017499 0.863001 0.850687 O\n0.982501 0.136999 0.850687 O\n0.522713 0.368252 0.159775 O\n0.477287 0.631748 0.159775 O\n0.868252 0.977287 0.659775 O\n0.131748 0.022713 0.659775 O\n0.977287 0.131748 0.340225 O\n0.022713 0.868252 0.340225 O\n0.631748 0.522713 0.840225 O\n0.368252 0.477287 0.840225 O\n0.785256 0.541621 0.115251 O\n0.214744 0.458379 0.115251 O\n0.041621 0.714744 0.615251 O\n0.958379 0.285256 0.615251 O\n0.714744 0.958379 0.384749 O\n0.285256 0.041621 0.384749 O\n0.458379 0.785256 0.884749 O\n0.541621 0.214744 0.884749 O\n0.016608 0.716649 0.115809 O\n0.983392 0.283351 0.115809 O\n0.216649 0.483392 0.615809 O\n0.783351 0.516608 0.615809 O\n0.483392 0.783351 0.384191 O\n0.516608 0.216649 0.384191 O\n0.283351 0.016608 0.884191 O\n0.716649 0.983392 0.884191 O\n",
"nsites": 88,
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"elements": [
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"Be",
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"H",
"O"
],
"chemical_system": "Be-Ca-H-O-Si",
"density": 2.8345478122691543,
"density_atomic": 0.09016081220401476,
"volume": 976.0337983743392,
"volume_molar": 6.679332864008783,
"formula_full": "Ca12 Be8 Si12 H8 O48",
"formula_reduced": "Ca3Be2Si3(HO6)2",
"formula_anonymous": "A2B2C3D3E12",
"energy": -655.8064216,
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"updated_at": "2021-11-28T01:34:40.231000Z",
"spacegroup": 86
},
{
"id": "mp-6721",
"created_at": "2022-09-04T14:39:11.467392Z",
"structure_string": "Sr6 Li2 Ru2 O12\n1.0\n4.679512 -4.869461 0.000000\n4.679512 4.869461 0.000000\n-0.387607 0.000000 6.742347\nSr Li Ru O\n6 2 2 12\ndirect\n0.891695 0.608305 0.250000 Sr\n0.608305 0.250000 0.891695 Sr\n0.750000 0.108305 0.391695 Sr\n0.391695 0.750000 0.108305 Sr\n0.108305 0.391695 0.750000 Sr\n0.250000 0.891695 0.608305 Sr\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.780316 0.452529 0.582631 O\n0.917369 0.047471 0.719684 O\n0.719684 0.917369 0.047471 O\n0.047471 0.719684 0.917369 O\n0.582631 0.780316 0.452529 O\n0.452529 0.582631 0.780316 O\n0.417369 0.219684 0.547471 O\n0.547471 0.417369 0.219684 O\n0.952529 0.280316 0.082631 O\n0.280316 0.082631 0.952529 O\n0.082631 0.952529 0.280316 O\n0.219684 0.547471 0.417369 O\n",
"nsites": 22,
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"elements": [
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"O"
],
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"density": 5.046033038401567,
"density_atomic": 0.0715978741974761,
"volume": 307.2716927226245,
"volume_molar": 8.411060841541419,
"formula_full": "Sr6 Li2 Ru2 O12",
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"formula_anonymous": "ABC3D6",
"energy": -148.69481496,
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"spacegroup": 167
},
{
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"updated_at": "2021-11-28T01:34:31.291000Z",
"spacegroup": 14
},
{
"id": "mp-778931",
"created_at": "2022-09-04T14:40:13.838974Z",
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"formula_full": "Cr8 B24 H24 O72",
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"updated_at": "2021-11-28T01:34:48.613000Z",
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}
]
}