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{
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"results": [
{
"id": "mp-1236649",
"created_at": "2022-09-04T14:45:30.506391Z",
"structure_string": "Ba3 Li1 Ti3 O8\n1.0\n5.890687 0.020399 0.035608\n-2.928223 4.960497 0.073427\n0.048644 0.125775 7.145096\nBa Li Ti O\n3 1 3 8\ndirect\n0.058104 0.019699 0.034747 Ba\n0.275312 0.647026 0.631896 Ba\n0.666667 0.333342 0.333317 Ba\n0.666624 0.833308 0.833400 Li\n0.983708 0.011100 0.515980 Ti\n0.349718 0.655622 0.150763 Ti\n0.666789 0.333395 0.833392 Ti\n0.016665 0.511315 0.003958 O\n0.166643 0.333337 0.333335 O\n0.512811 0.996590 0.998325 O\n0.666599 0.833303 0.333294 O\n0.316553 0.155273 0.662624 O\n0.515541 0.510144 0.995366 O\n0.820506 0.670070 0.668339 O\n0.817758 0.156478 0.671299 O\n",
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"elements": [
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},
{
"id": "mp-1187251",
"created_at": "2022-09-04T14:45:31.496722Z",
"structure_string": "Ta1 Si1 Ru2\n1.0\n0.000000 3.073836 3.073836\n3.073836 0.000000 3.073836\n3.073836 3.073836 0.000000\nTa Si Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Si\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
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"elements": [
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"Ru"
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"volume": 58.08608065967701,
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"formula_full": "Ta1 Si1 Ru2",
"formula_reduced": "TaSiRu2",
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"updated_at": "2021-11-28T01:36:59.861000Z",
"spacegroup": 225
},
{
"id": "mp-1080858",
"created_at": "2022-09-04T14:45:31.500097Z",
"structure_string": "Ce12 Se24\n1.0\n10.848793 -6.263554 -0.000000\n-0.000000 -12.527107 -0.000000\n3.616264 -6.263554 -17.025427\nCe Se\n12 24\ndirect\n0.374405 0.029005 0.649307 Ce\n0.029005 0.947283 0.649307 Ce\n0.947283 0.374405 0.649307 Ce\n0.529005 0.874405 0.149307 Ce\n0.874405 0.447283 0.149307 Ce\n0.447283 0.529005 0.149307 Ce\n0.625620 0.970998 0.350643 Ce\n0.970998 0.052740 0.350643 Ce\n0.052740 0.625620 0.350643 Ce\n0.470998 0.125620 0.850643 Ce\n0.125620 0.552740 0.850643 Ce\n0.552740 0.470998 0.850643 Ce\n0.499967 0.000006 0.499942 Se\n0.000006 0.000085 0.499942 Se\n0.000085 0.499967 0.499942 Se\n0.500006 0.999967 0.999942 Se\n0.999967 0.500085 0.999942 Se\n0.500085 0.500006 0.999942 Se\n0.749989 0.521502 0.749908 Se\n0.521502 0.978601 0.749908 Se\n0.978601 0.749989 0.749908 Se\n0.021502 0.249989 0.249908 Se\n0.249989 0.478601 0.249908 Se\n0.478601 0.021502 0.249908 Se\n0.260027 0.881502 0.670997 Se\n0.881502 0.187475 0.670997 Se\n0.187475 0.260027 0.670997 Se\n0.381502 0.760027 0.170997 Se\n0.760027 0.687475 0.170997 Se\n0.687475 0.381502 0.170997 Se\n0.739971 0.118499 0.329004 Se\n0.118499 0.812527 0.329004 Se\n0.812527 0.739971 0.329004 Se\n0.618499 0.239971 0.829004 Se\n0.239971 0.312527 0.829004 Se\n0.312527 0.618499 0.829004 Se\n",
"nsites": 36,
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"elements": [
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"chemical_system": "Ce-Se",
"density": 2.5666629817656803,
"density_atomic": 0.015558663146414308,
"volume": 2313.823473213806,
"volume_molar": 38.70602958190454,
"formula_full": "Ce12 Se24",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -205.10201863,
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"updated_at": "2021-11-28T01:37:06.542000Z",
"spacegroup": 167
},
{
"id": "mp-1224796",
"created_at": "2022-09-04T14:45:31.508889Z",
"structure_string": "Ga2 S3\n1.0\n-1.856360 2.734990 5.624871\n1.856360 -2.734990 5.624871\n1.856360 2.734990 -5.624871\nGa S\n2 3\ndirect\n0.832104 0.839841 0.992263 Ga\n0.152422 0.160159 0.992263 Ga\n0.089441 0.333762 0.755678 S\n0.421916 0.666238 0.755678 S\n0.754117 0.000000 0.754117 S\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Ga-S",
"density": 3.42538547466079,
"density_atomic": 0.04377029781064276,
"volume": 114.2327160219652,
"volume_molar": 13.758509905627633,
"formula_full": "Ga2 S3",
"formula_reduced": "Ga2S3",
"formula_anonymous": "A2B3",
"energy": -23.26770944,
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"updated_at": "2021-11-28T01:37:03.759000Z",
"spacegroup": 44
},
{
"id": "mp-1175663",
"created_at": "2022-09-04T14:45:31.514414Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.791794 0.000000 0.000000\n1.463694 6.459382 0.000000\n1.508384 0.269867 7.586641\nLi Mn Co O\n9 2 5 16\ndirect\n0.802621 0.634125 0.124789 Li\n0.931306 0.881789 0.375193 Li\n0.681382 0.369747 0.873256 Li\n0.563231 0.120619 0.633612 Li\n0.444037 0.877621 0.369993 Li\n0.318918 0.623805 0.123322 Li\n0.199145 0.365925 0.869178 Li\n0.060535 0.123413 0.630706 Li\n0.500367 0.005502 0.000591 Li\n0.996378 0.000940 0.001497 Mn\n0.130681 0.245563 0.246138 Mn\n0.248486 0.500014 0.502664 Co\n0.377982 0.758519 0.754934 Co\n0.624887 0.247174 0.247376 Co\n0.745494 0.500030 0.501554 Co\n0.867395 0.757147 0.754825 Co\n0.727665 0.959089 0.179834 O\n0.845844 0.198339 0.418011 O\n0.599159 0.685459 0.918954 O\n0.474409 0.442475 0.676414 O\n0.345838 0.193142 0.415045 O\n0.201832 0.959273 0.181333 O\n0.085626 0.712125 0.943216 O\n0.977048 0.447268 0.674569 O\n0.909263 0.294652 0.076132 O\n0.029428 0.537921 0.318581 O\n0.797177 0.054727 0.822759 O\n0.659321 0.803703 0.565439 O\n0.529999 0.539720 0.318448 O\n0.399667 0.308051 0.083566 O\n0.265415 0.053847 0.821905 O\n0.159463 0.798273 0.576166 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.229944463652285,
"density_atomic": 0.1127447606525657,
"volume": 283.82693630093564,
"volume_molar": 5.341393005886839,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.2340077,
"energy_per_atom": -6.538562740625,
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"updated_at": "2021-11-28T01:36:56.262000Z",
"spacegroup": 1
},
{
"id": "mp-779561",
"created_at": "2022-09-04T14:45:31.571586Z",
"structure_string": "Ti34 N12 O48\n1.0\n10.031283 0.000000 0.000000\n0.000000 10.397002 0.000000\n0.000000 0.981617 10.672018\nTi N O\n34 12 48\ndirect\n0.750000 0.496791 0.900593 Ti\n0.429221 0.445949 0.878675 Ti\n0.070779 0.445949 0.878675 Ti\n0.929000 0.719469 0.789174 Ti\n0.422908 0.956094 0.876611 Ti\n0.250000 0.669433 0.768978 Ti\n0.571000 0.719469 0.789174 Ti\n0.750000 0.001853 0.894386 Ti\n0.077092 0.956094 0.876611 Ti\n0.928220 0.382970 0.452407 Ti\n0.941793 0.218866 0.787181 Ti\n0.558207 0.218866 0.787181 Ti\n0.428220 0.617030 0.547593 Ti\n0.250000 0.334995 0.433344 Ti\n0.071780 0.617030 0.547593 Ti\n0.750000 0.665005 0.566656 Ti\n0.571780 0.382970 0.452407 Ti\n0.923310 0.884969 0.448680 Ti\n0.429000 0.280531 0.210826 Ti\n0.250000 0.838387 0.431493 Ti\n0.576690 0.884969 0.448680 Ti\n0.423310 0.115031 0.551320 Ti\n0.071000 0.280531 0.210826 Ti\n0.750000 0.330567 0.231022 Ti\n0.076690 0.115031 0.551320 Ti\n0.750000 0.161613 0.568507 Ti\n0.570779 0.554051 0.121325 Ti\n0.250000 0.503209 0.099407 Ti\n0.929221 0.554051 0.121325 Ti\n0.441793 0.781134 0.212819 Ti\n0.058207 0.781134 0.212819 Ti\n0.250000 0.998147 0.105614 Ti\n0.922908 0.043906 0.123389 Ti\n0.577092 0.043906 0.123389 Ti\n0.250000 0.529221 0.911136 N\n0.750000 0.643681 0.756501 N\n0.250000 0.009480 0.921008 N\n0.750000 0.142405 0.755942 N\n0.750000 0.307590 0.424794 N\n0.250000 0.692410 0.575206 N\n0.250000 0.189998 0.560587 N\n0.750000 0.810002 0.439413 N\n0.250000 0.356319 0.243499 N\n0.750000 0.470779 0.088864 N\n0.250000 0.857595 0.244058 N\n0.750000 0.990520 0.078992 N\n0.390339 0.296724 0.818664 O\n0.878438 0.374717 0.850011 O\n0.565836 0.595736 0.937616 O\n0.934164 0.595736 0.937616 O\n0.109661 0.296724 0.818664 O\n0.621562 0.374717 0.850011 O\n0.563487 0.259362 0.604120 O\n0.936513 0.259362 0.604120 O\n0.435302 0.573035 0.729288 O\n0.064698 0.573035 0.729288 O\n0.561374 0.091935 0.935012 O\n0.118389 0.793647 0.816024 O\n0.381611 0.793647 0.816024 O\n0.938626 0.091935 0.935012 O\n0.879914 0.871987 0.850525 O\n0.620086 0.871987 0.850525 O\n0.881402 0.539507 0.515132 O\n0.937520 0.757480 0.604486 O\n0.618598 0.539507 0.515132 O\n0.051088 0.064013 0.725122 O\n0.448912 0.064013 0.725122 O\n0.118598 0.460493 0.484868 O\n0.562480 0.757480 0.604486 O\n0.381402 0.460493 0.484868 O\n0.935302 0.426965 0.270712 O\n0.119923 0.958966 0.486132 O\n0.063487 0.740638 0.395880 O\n0.619923 0.041034 0.513868 O\n0.880077 0.041034 0.513868 O\n0.436513 0.740638 0.395880 O\n0.564698 0.426965 0.270712 O\n0.380077 0.958966 0.486132 O\n0.434164 0.404264 0.062384 O\n0.378438 0.625283 0.149989 O\n0.609661 0.703276 0.181336 O\n0.948912 0.935987 0.274878 O\n0.121562 0.625283 0.149989 O\n0.065836 0.404264 0.062384 O\n0.890339 0.703276 0.181336 O\n0.551088 0.935987 0.274878 O\n0.062480 0.242520 0.395514 O\n0.437520 0.242520 0.395514 O\n0.120086 0.128013 0.149475 O\n0.881611 0.206353 0.183976 O\n0.438626 0.908065 0.064988 O\n0.061374 0.908065 0.064988 O\n0.379914 0.128013 0.149475 O\n0.618389 0.206353 0.183976 O\n",
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"formula_full": "Ti34 N12 O48",
"formula_reduced": "Ti17(NO4)6",
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"spacegroup": 11
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{
"id": "mp-1226916",
"created_at": "2022-09-04T14:45:31.668374Z",
"structure_string": "Ce5 S8\n1.0\n0.000000 5.901263 5.901263\n5.901263 0.000000 5.901263\n5.901263 5.901263 0.000000\nCe S\n5 8\ndirect\n0.112679 0.629107 0.629107 Ce\n0.629107 0.112679 0.629107 Ce\n0.629107 0.629107 0.112679 Ce\n0.629107 0.629107 0.629107 Ce\n0.250000 0.250000 0.250000 Ce\n0.845587 0.384804 0.384804 S\n0.384804 0.845587 0.384804 S\n0.384804 0.384804 0.845587 S\n0.384804 0.384804 0.384804 S\n0.417612 0.860796 0.860796 S\n0.860796 0.417612 0.860796 S\n0.860796 0.860796 0.417612 S\n0.860796 0.860796 0.860796 S\n",
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"elements": [
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{
"id": "mp-1218045",
"created_at": "2022-09-04T14:45:31.473950Z",
"structure_string": "Ta4 Ti2 O12\n1.0\n3.430914 4.543560 0.000000\n-3.430914 4.543560 0.000000\n0.000000 3.109030 6.747848\nTa Ti O\n4 2 12\ndirect\n0.321072 0.321072 0.178514 Ta\n0.678928 0.678928 0.821486 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.346686 0.346686 0.652545 Ti\n0.653314 0.653314 0.347455 Ti\n0.228909 0.228909 0.970446 O\n0.567520 0.567520 0.641214 O\n0.905245 0.905245 0.297231 O\n0.432480 0.432480 0.358786 O\n0.771091 0.771091 0.029554 O\n0.094755 0.094755 0.702769 O\n0.959691 0.381408 0.328539 O\n0.299842 0.700158 0.000000 O\n0.618592 0.040309 0.671461 O\n0.381408 0.959691 0.328539 O\n0.700158 0.299842 0.000000 O\n0.040309 0.618592 0.671461 O\n",
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{
"id": "mp-1522757",
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"structure_string": "Ba1 Tb1 Eu1 Sn1 O6\n1.0\n-0.000000 -4.274538 -4.274538\n4.274538 0.000000 -4.274538\n4.274538 -4.274538 0.000000\nBa Tb Eu Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Tb\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 -0.000000 Sn\n0.759388 0.240612 0.240612 O\n0.240612 0.759388 0.759388 O\n0.759388 0.240612 0.759388 O\n0.240612 0.759388 0.240612 O\n0.759388 0.759388 0.240612 O\n0.240612 0.240612 0.759388 O\n",
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"formula_full": "Ba1 Tb1 Eu1 Sn1 O6",
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"energy": -79.61534345,
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{
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"created_at": "2022-09-04T14:45:30.610389Z",
"structure_string": "Mg6 Fe2 Si4 O16\n1.0\n4.805164 0.000000 0.000000\n0.000000 6.098098 0.000000\n0.000000 0.000000 10.425418\nMg Fe Si O\n6 2 4 16\ndirect\n0.256623 0.000000 0.222335 Mg\n0.743377 0.000000 0.722335 Mg\n0.249857 0.749768 0.500069 Mg\n0.750143 0.250232 0.000069 Mg\n0.249857 0.250232 0.500069 Mg\n0.750143 0.749768 0.000069 Mg\n0.235610 0.500000 0.778560 Fe\n0.764390 0.500000 0.278560 Fe\n0.675090 0.500000 0.595260 Si\n0.324910 0.500000 0.095260 Si\n0.822048 0.000000 0.407042 Si\n0.177952 0.000000 0.907042 Si\n0.531485 0.719241 0.662143 O\n0.468515 0.280759 0.162143 O\n0.973049 0.212925 0.336783 O\n0.026951 0.787075 0.836783 O\n0.973049 0.787075 0.336783 O\n0.026951 0.212925 0.836783 O\n0.531485 0.280759 0.662143 O\n0.468515 0.719241 0.162143 O\n0.014898 0.500000 0.587850 O\n0.985102 0.500000 0.087850 O\n0.482346 0.000000 0.408208 O\n0.517654 0.000000 0.908208 O\n0.476641 0.500000 0.950621 O\n0.523359 0.500000 0.450621 O\n0.028508 0.000000 0.052134 O\n0.971492 0.000000 0.552134 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-Mg-O-Si",
"density": 3.4019265179616576,
"density_atomic": 0.09165621956483747,
"volume": 305.48936158328945,
"volume_molar": 6.5703569147753775,
"formula_full": "Mg6 Fe2 Si4 O16",
"formula_reduced": "Mg3Fe(SiO4)2",
"formula_anonymous": "AB2C3D8",
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"energy_per_atom": -7.5413041375,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -195.65251585,
"band_gap": 3.8682,
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"updated_at": "2021-11-28T01:37:05.210000Z",
"spacegroup": 26
},
{
"id": "mp-631344",
"created_at": "2022-09-04T14:45:31.516441Z",
"structure_string": "Na1 Os1 Se2\n1.0\n0.000000 3.310233 3.310233\n3.310233 0.000000 3.310233\n3.310233 3.310233 0.000000\nNa Os Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Os\n0.000000 0.000000 0.000000 Se\n0.750000 0.750000 0.750000 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Os",
"Se"
],
"chemical_system": "Na-Os-Se",
"density": 8.495342713608853,
"density_atomic": 0.05513841832980807,
"volume": 72.54469970600485,
"volume_molar": 10.921859825537295,
"formula_full": "Na1 Os1 Se2",
"formula_reduced": "NaOsSe2",
"formula_anonymous": "ABC2",
"energy": -16.66326932,
"energy_per_atom": -4.16581733,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.71926932,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.621000Z",
"spacegroup": 216
},
{
"id": "mp-1226555",
"created_at": "2022-09-04T14:45:34.500002Z",
"structure_string": "Ce1 Th1 C2\n1.0\n6.187702 -1.867624 0.000000\n6.187702 1.867624 0.000000\n5.624000 0.000000 3.185325\nCe Th C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Th\n0.248971 0.248971 0.248971 C\n0.751029 0.751029 0.751029 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ce",
"Th",
"C"
],
"chemical_system": "C-Ce-Th",
"density": 8.935813301757944,
"density_atomic": 0.05433221484931271,
"volume": 73.62114743699979,
"volume_molar": 11.08392281945815,
"formula_full": "Ce1 Th1 C2",
"formula_reduced": "CeThC2",
"formula_anonymous": "ABC2",
"energy": -32.43301829,
"energy_per_atom": -8.1082545725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -32.43301829,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0003683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.015000Z",
"spacegroup": 166
}
]
}