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{
"id": "mp-676498",
"created_at": "2022-09-04T14:46:57.842219Z",
"structure_string": "Gd4 Pb2 S8\n1.0\n-4.296296 4.296296 4.273651\n4.296296 -4.296296 4.273651\n4.296296 4.296296 -4.273651\nGd Pb S\n4 2 8\ndirect\n0.494357 0.875000 0.119357 Gd\n0.755643 0.375000 0.880643 Gd\n0.125000 0.244357 0.619357 Gd\n0.625000 0.505643 0.380643 Gd\n0.250000 0.750000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.392330 0.137719 0.401230 S\n0.857670 0.758900 0.245389 S\n0.736489 0.991100 0.598770 S\n0.387719 0.142330 0.901230 S\n0.862281 0.263511 0.254611 S\n0.008900 0.607670 0.745389 S\n0.241100 0.486489 0.098770 S\n0.513511 0.612281 0.754611 S\n",
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"spacegroup": 122
},
{
"id": "mp-1234156",
"created_at": "2022-09-04T14:46:57.854606Z",
"structure_string": "Cs8 Mg1 Sn8 O12\n1.0\n6.209517 0.000000 0.000000\n0.000000 9.103179 0.515725\n0.000000 0.738441 16.217591\nCs Mg Sn O\n8 1 8 12\ndirect\n0.250000 0.558964 0.382712 Cs\n0.750000 0.432653 0.619231 Cs\n0.750000 0.097108 0.176060 Cs\n0.250000 0.902444 0.828728 Cs\n0.250000 0.401812 0.144750 Cs\n0.750000 0.592237 0.836349 Cs\n0.750000 0.853346 0.418791 Cs\n0.250000 0.146946 0.593343 Cs\n0.750000 0.764623 0.043316 Mg\n0.250000 0.845588 0.180965 Sn\n0.750000 0.150666 0.826381 Sn\n0.750000 0.307065 0.377161 Sn\n0.250000 0.690765 0.617308 Sn\n0.250000 0.122976 0.324549 Sn\n0.750000 0.891317 0.670070 Sn\n0.750000 0.638444 0.237712 Sn\n0.250000 0.365628 0.771515 Sn\n0.002301 0.277084 0.295337 O\n0.502061 0.736527 0.694958 O\n0.997244 0.783050 0.262907 O\n0.498199 0.222331 0.745598 O\n0.997939 0.736527 0.694958 O\n0.497699 0.277084 0.295337 O\n0.001801 0.222331 0.745598 O\n0.502756 0.783050 0.262907 O\n0.250000 0.066488 0.202293 O\n0.750000 0.936780 0.792998 O\n0.750000 0.536197 0.359193 O\n0.250000 0.463541 0.647589 O\n",
"nsites": 29,
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"elements": [
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],
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"density": 4.048431698620215,
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"volume": 914.3563541661216,
"volume_molar": 18.98752644685792,
"formula_full": "Cs8 Mg1 Sn8 O12",
"formula_reduced": "Cs8Mg(Sn2O3)4",
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"energy": -146.8267018,
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"spacegroup": 6
},
{
"id": "mp-753065",
"created_at": "2022-09-04T14:46:57.856195Z",
"structure_string": "Li4 Mn3 V3 W2 O16\n1.0\n3.052400 5.271680 0.000000\n-3.052400 5.271680 0.000000\n0.000000 0.220157 9.843355\nLi Mn V W O\n4 3 3 2 16\ndirect\n0.340225 0.340225 0.909500 Li\n0.993238 0.993238 0.987132 Li\n0.994266 0.994266 0.487740 Li\n0.671535 0.671535 0.405116 Li\n0.168474 0.168474 0.210904 Mn\n0.338129 0.829476 0.708594 Mn\n0.829476 0.338129 0.708594 Mn\n0.163761 0.657058 0.216052 V\n0.657058 0.163761 0.216052 V\n0.825420 0.825420 0.723676 V\n0.334000 0.334000 0.486531 W\n0.663104 0.663104 0.988975 W\n0.168494 0.644804 0.588847 O\n0.479672 0.479672 0.350408 O\n0.344227 0.344227 0.110092 O\n0.992345 0.992345 0.301524 O\n0.985532 0.985532 0.797982 O\n0.644804 0.168494 0.588847 O\n0.044614 0.489490 0.351730 O\n0.489490 0.044614 0.351730 O\n0.821408 0.821408 0.094275 O\n0.171317 0.171317 0.577057 O\n0.538973 0.960629 0.854467 O\n0.960629 0.538973 0.854467 O\n0.688465 0.688465 0.610326 O\n0.344475 0.819101 0.084892 O\n0.526597 0.526597 0.857421 O\n0.819101 0.344475 0.084892 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.079745777681626,
"density_atomic": 0.08838822298321486,
"volume": 316.7842847719347,
"volume_molar": 6.813284119473269,
"formula_full": "Li4 Mn3 V3 W2 O16",
"formula_reduced": "Li4Mn3V3(WO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -232.06006761000003,
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"updated_at": "2021-11-28T01:37:47.635000Z",
"spacegroup": 8
},
{
"id": "mp-1196992",
"created_at": "2022-09-04T14:46:57.857142Z",
"structure_string": "La6 Sn26 Ru8\n1.0\n9.877747 0.000000 0.000000\n0.000000 9.877747 0.000000\n0.000000 0.000000 9.877747\nLa Sn Ru\n6 26 8\ndirect\n0.500000 0.250000 0.000000 La\n0.750000 0.000000 0.500000 La\n0.000000 0.500000 0.750000 La\n0.500000 0.750000 0.000000 La\n0.250000 0.000000 0.500000 La\n0.000000 0.500000 0.250000 La\n0.500000 0.197724 0.654765 Sn\n0.802276 0.345235 0.500000 Sn\n0.654765 0.500000 0.802276 Sn\n0.500000 0.802276 0.345235 Sn\n0.197724 0.654765 0.500000 Sn\n0.345235 0.500000 0.197724 Sn\n0.802276 0.654765 0.500000 Sn\n0.654765 0.500000 0.197724 Sn\n0.197724 0.345235 0.500000 Sn\n0.345235 0.500000 0.802276 Sn\n0.500000 0.802276 0.654765 Sn\n0.500000 0.197724 0.345235 Sn\n0.000000 0.154765 0.697724 Sn\n0.302276 0.000000 0.845235 Sn\n0.154765 0.302276 0.000000 Sn\n0.000000 0.845235 0.302276 Sn\n0.697724 0.000000 0.154765 Sn\n0.845235 0.697724 0.000000 Sn\n0.302276 0.000000 0.154765 Sn\n0.154765 0.697724 0.000000 Sn\n0.697724 0.000000 0.845235 Sn\n0.845235 0.302276 0.000000 Sn\n0.000000 0.154765 0.302276 Sn\n0.000000 0.845235 0.697724 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 40,
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"elements": [
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],
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"density": 8.146938962058172,
"density_atomic": 0.041503650413580645,
"volume": 963.7706467118703,
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"formula_full": "La6 Sn26 Ru8",
"formula_reduced": "La3Sn13Ru4",
"formula_anonymous": "A3B4C13",
"energy": -226.1564853,
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"updated_at": "2021-11-28T01:37:47.517000Z",
"spacegroup": 223
},
{
"id": "mp-37990",
"created_at": "2022-09-04T14:46:57.857511Z",
"structure_string": "Al5 P5 O20\n1.0\n0.000000 6.927966 6.927966\n6.927966 0.000000 6.927966\n6.927966 6.927966 0.000000\nAl P O\n5 5 20\ndirect\n0.750000 0.750000 0.750000 Al\n0.658179 0.113940 0.113940 Al\n0.113940 0.658179 0.113940 Al\n0.113940 0.113940 0.113940 Al\n0.113940 0.113940 0.658179 Al\n0.885254 0.885254 0.344238 P\n0.885254 0.344238 0.885254 P\n0.885254 0.885254 0.885254 P\n0.344238 0.885254 0.885254 P\n0.250000 0.250000 0.250000 P\n0.991847 0.991847 0.282348 O\n0.733957 0.991847 0.282348 O\n0.991847 0.282348 0.733957 O\n0.822079 0.822079 0.533762 O\n0.822079 0.822079 0.822079 O\n0.822079 0.533762 0.822079 O\n0.991847 0.282348 0.991847 O\n0.533762 0.822079 0.822079 O\n0.733957 0.282348 0.991847 O\n0.282348 0.991847 0.733957 O\n0.282348 0.991847 0.991847 O\n0.282348 0.733957 0.991847 O\n0.991847 0.733957 0.282348 O\n0.733957 0.991847 0.991847 O\n0.441353 0.186216 0.186216 O\n0.991847 0.733957 0.991847 O\n0.186216 0.441353 0.186216 O\n0.186216 0.186216 0.186216 O\n0.186216 0.186216 0.441353 O\n0.991847 0.991847 0.733957 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Al-O-P",
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"density_atomic": 0.045110123501583166,
"volume": 665.0391901265164,
"volume_molar": 13.349865379527612,
"formula_full": "Al5 P5 O20",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -237.9516412,
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"updated_at": "2021-11-28T01:37:45.638000Z",
"spacegroup": 216
},
{
"id": "mp-22559",
"created_at": "2022-09-04T14:46:57.859818Z",
"structure_string": "Pu1 Si2 Ru2\n1.0\n-2.078709 2.078709 4.888389\n2.078709 -2.078709 4.888389\n2.078709 2.078709 -4.888389\nPu Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.629743 0.629743 0.000000 Si\n0.370257 0.370257 0.000000 Si\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
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"volume": 84.4915237222289,
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"formula_full": "Pu1 Si2 Ru2",
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"updated_at": "2021-11-28T01:37:48.990000Z",
"spacegroup": 139
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{
"id": "mp-558295",
"created_at": "2022-09-04T14:46:57.861649Z",
"structure_string": "C4 S12 N20 Cl4\n1.0\n10.972686 0.000000 0.000000\n0.000000 5.011016 0.000000\n0.000000 3.826972 14.259928\nC S N Cl\n4 12 20 4\ndirect\n0.360591 0.944232 0.808794 C\n0.639409 0.055768 0.191206 C\n0.139409 0.944232 0.308794 C\n0.860591 0.055768 0.691206 C\n0.777601 0.717385 0.303531 S\n0.222399 0.282615 0.696469 S\n0.331769 0.104235 0.545212 S\n0.722399 0.717385 0.803531 S\n0.970214 0.701712 0.820922 S\n0.029786 0.298288 0.179078 S\n0.831769 0.895765 0.954788 S\n0.277601 0.282615 0.196469 S\n0.470214 0.298288 0.679078 S\n0.168231 0.104235 0.045212 S\n0.668231 0.895765 0.454788 S\n0.529786 0.701712 0.320922 S\n0.039688 0.155231 0.083033 N\n0.753843 0.978920 0.212245 N\n0.960312 0.844769 0.916967 N\n0.746157 0.978920 0.712245 N\n0.033040 0.025479 0.268831 N\n0.253843 0.021080 0.287755 N\n0.466960 0.025479 0.768831 N\n0.284898 0.131206 0.102385 N\n0.246157 0.021080 0.787755 N\n0.845051 0.523164 0.822924 N\n0.715102 0.868794 0.897615 N\n0.154949 0.476836 0.177076 N\n0.533040 0.974521 0.231169 N\n0.784898 0.868794 0.397615 N\n0.539688 0.844769 0.416967 N\n0.460312 0.155231 0.583033 N\n0.654949 0.523164 0.322924 N\n0.345051 0.476836 0.677076 N\n0.966960 0.974521 0.731169 N\n0.215102 0.131206 0.602385 N\n0.374259 0.684524 0.913431 Cl\n0.874259 0.315476 0.586569 Cl\n0.125741 0.684524 0.413431 Cl\n0.625741 0.315476 0.086569 Cl\n",
"nsites": 40,
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"elements": [
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"formula_full": "C4 S12 N20 Cl4",
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"energy": -249.56595305,
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"spacegroup": 14
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{
"id": "mp-6571",
"created_at": "2022-09-04T14:46:57.873046Z",
"structure_string": "Ba4 Cu4 As8 O28\n1.0\n8.525002 0.000000 0.000000\n0.000000 6.011724 0.000000\n0.000000 5.541251 13.218504\nBa Cu As O\n4 4 8 28\ndirect\n0.349001 0.501954 0.787203 Ba\n0.849001 0.498046 0.712797 Ba\n0.650999 0.498046 0.212797 Ba\n0.150999 0.501954 0.287203 Ba\n0.358751 0.152988 0.121079 Cu\n0.141249 0.152988 0.621079 Cu\n0.641249 0.847012 0.878921 Cu\n0.858751 0.847012 0.378921 Cu\n0.465814 0.905441 0.342874 As\n0.680568 0.164591 0.005494 As\n0.034186 0.905441 0.842874 As\n0.534186 0.094559 0.657126 As\n0.319432 0.835409 0.994506 As\n0.819432 0.164591 0.505494 As\n0.180568 0.835409 0.494506 As\n0.965814 0.094559 0.157126 As\n0.588098 0.200107 0.106404 O\n0.088098 0.799893 0.393596 O\n0.411902 0.799893 0.893596 O\n0.911902 0.200107 0.606404 O\n0.649418 0.872656 0.013034 O\n0.149418 0.127344 0.486966 O\n0.350582 0.127344 0.986966 O\n0.850582 0.872656 0.513034 O\n0.658201 0.392898 0.892221 O\n0.158201 0.607102 0.607779 O\n0.341799 0.607102 0.107779 O\n0.841799 0.392898 0.392221 O\n0.886587 0.172941 0.033235 O\n0.386587 0.827059 0.466765 O\n0.113413 0.827059 0.966765 O\n0.613413 0.172941 0.533235 O\n0.627310 0.836588 0.738913 O\n0.127310 0.163412 0.761087 O\n0.372690 0.163412 0.261087 O\n0.872690 0.836588 0.238913 O\n0.443506 0.666655 0.310027 O\n0.943506 0.333345 0.189973 O\n0.556494 0.333345 0.689973 O\n0.056494 0.666655 0.810027 O\n0.346316 0.001499 0.651192 O\n0.846316 0.998501 0.848808 O\n0.653684 0.998501 0.348808 O\n0.153684 0.001499 0.151192 O\n",
"nsites": 44,
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"formula_full": "Ba4 Cu4 As8 O28",
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{
"id": "mp-11327",
"created_at": "2022-09-04T14:46:57.874375Z",
"structure_string": "Rb2 Se1\n1.0\n0.000000 4.061109 4.061109\n4.061109 0.000000 4.061109\n4.061109 4.061109 0.000000\nRb Se\n2 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Se\n",
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"volume": 133.95654383702905,
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